From 780df7820bd9387d964b0b71438f0aad7db9191c Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Wed, 21 Jun 2023 14:16:38 +0800 Subject: [PATCH 1/2] add _dictionary.doi (#420) * add _dictionary.doi -------- Co-authored-by: Antanas Vaitkus --- ddl.dic | 26 ++++++++++++++++++++++++-- 1 file changed, 24 insertions(+), 2 deletions(-) diff --git a/ddl.dic b/ddl.dic index e96162f..f04b580 100644 --- a/ddl.dic +++ b/ddl.dic @@ -10,7 +10,7 @@ data_DDL_DIC _dictionary.title DDL_DIC _dictionary.class Reference _dictionary.version 4.1.0 - _dictionary.date 2023-06-10 + _dictionary.date 2023-06-19 _dictionary.uri https://raw.githubusercontent.com/COMCIFS/cif_core/master/ddl.dic _dictionary.ddl_conformance 4.1.0 @@ -546,6 +546,25 @@ save_dictionary.ddl_conformance save_ +save_dictionary.doi + + _definition.id '_dictionary.DOI' + _definition.class Attribute + _definition.update 2023-06-19 + _description.text +; + The digital object identifier (DOI) of the dictionary. +; + _name.category_id dictionary + _name.object_id doi + _type.purpose Identify + _type.source Assigned + _type.container Single + _type.contents Text + _description_example.case 10.5555/12345678 + +save_ + save_dictionary.formalism _definition.id '_dictionary.formalism' @@ -2842,7 +2861,7 @@ save_ Unified the spelling of certain words. ; - 4.1.0 2023-06-10 + 4.1.0 2023-06-19 ; Added new 'Word' content type. @@ -2876,4 +2895,7 @@ save_ Added DICTIONARY_AUTHOR to allow details of dictionary authors to be recorded. + + Added _dictionary.doi to record the persistent Digital Object Identifier + of a dictionary. ; From e004cb7385ee3db2093d710210cb994bbc5ef3e2 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Wed, 21 Jun 2023 14:35:01 +0800 Subject: [PATCH 2/2] Replace text with unicode symbols (#413) MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit * replace all unambiguous markup with unicode * \a and α are equivalent enumeration values in wyckoff_letter --------- Co-authored-by: Antanas Vaitkus Co-authored-by: James Hester --- cif_core.dic | 210 +++++++++++++++++++++++++------------------------ templ_attr.cif | 24 +++--- templ_enum.cif | 8 +- 3 files changed, 124 insertions(+), 118 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index 8c5df6f..ce15eee 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -645,13 +645,13 @@ save_cell.convert_uij_to_betaij atomic displacement parameters to a dimensionless beta(IJ) matrix. The ADP factor in a structure factor expression: - t = exp -2pi**2 ( U11 h h a* a* + ...... 2 U23 k l b* c* ) - t = exp - 0.25 ( B11 h h a* a* + ...... 2 B23 k l b* c* ) - = exp - ( beta11 h h + ............ 2 beta23 k l ) + t = exp - 2π^2^ ( U11 h h a* a* + ...... 2 U23 k l b* c* ) + t = exp - 0.25 ( B11 h h a* a* + ...... 2 B23 k l b* c* ) + = exp - ( β11 h h + ............ 2 β23 k l ) - The conversion of the U or B matrices to the beta matrix + The conversion of the U or B matrices to the β matrix - beta = C U C = C B C /8pi**2 + β = C U C = C B C /8π^2^ where C is conversion matrix defined here. ; @@ -705,9 +705,9 @@ save_cell.convert_uiso_to_uij The reciprocal space matrix for converting the isotropic Uiso atomic displacement parameter to the anisotropic matrix Uij. - | 1 cos(gamma*) cos(beta*) | - U[i,j] = Uiso * | cos(gamma*) 1 cos(alpha*) | - | cos(beta*) cos(alpha*) 1 | + | 1 cos(γ*) cos(β*) | + U[i,j] = Uiso * | cos(γ*) 1 cos(α*) | + | cos(β*) cos(α*) 1 | ; _name.category_id cell _name.object_id convert_Uiso_to_Uij @@ -1957,7 +1957,7 @@ save_cell_measurement.theta_max _definition.update 2012-11-22 _description.text ; - Maximum theta scattering angle of reflections used to measure + Maximum θ scattering angle of reflections used to measure the crystal unit cell. ; _name.category_id cell_measurement @@ -1978,7 +1978,7 @@ save_cell_measurement.theta_min _definition.update 2012-11-22 _description.text ; - Minimum theta scattering angle of reflections used to measure + Minimum θ scattering angle of reflections used to measure the crystal unit cell. ; _name.category_id cell_measurement @@ -2381,7 +2381,7 @@ save_diffrn_measurement.details _type.source Recorded _type.container Single _type.contents Text - _description_example.case '440 frames of 0.25\%' + _description_example.case '440 frames of 0.25°' save_ @@ -2411,7 +2411,7 @@ save_diffrn_measurement.device_class _description_example.case 'three-circle diffractometer' 'four-circle diffractometer' - '\k-geometry diffractometer' + 'κ-geometry diffractometer' 'oscillation camera' 'precession camera' @@ -2438,7 +2438,7 @@ save_diffrn_measurement.device_details _type.container Single _type.contents Text _description_example.case - 'commercial goniometer modified locally to allow for 90\% \t arc' + 'commercial goniometer modified locally to allow for 90° θ arc' save_ @@ -2493,7 +2493,7 @@ save_diffrn_measurement.method _type.source Recorded _type.container Single _type.contents Text - _description_example.case 'profile data from \q/2\q scans' + _description_example.case 'profile data from θ/2θ scans' save_ @@ -3267,9 +3267,9 @@ save_diffrn_radiation.type loop_ _description_example.case - 'Mo K\a' - 'Cu K\a' - 'Cu K\a~1~' + 'Mo Kα' + 'Cu Kα' + 'Cu Kα~1~' 'Cu K-L~2,3~' 'white-beam' @@ -3297,9 +3297,9 @@ save_diffrn_radiation.xray_symbol loop_ _enumeration_set.state _enumeration_set.detail - K-L~3~ 'K\a~1~ in older Siegbahn notation.' - K-L~2~ 'K\a~2~ in older Siegbahn notation.' - K-M~3~ 'K\b~1~ in older Siegbahn notation.' + K-L~3~ 'Kα~1~ in older Siegbahn notation.' + K-L~2~ 'Kα~2~ in older Siegbahn notation.' + K-M~3~ 'Kβ~1~ in older Siegbahn notation.' K-L~2,3~ 'Use where K-L~3~ and K-L~2~ are not resolved.' save_ @@ -3373,7 +3373,7 @@ save_diffrn_radiation_wavelength.determination _enumeration_set.state _enumeration_set.detail fundamental - 'Fundamental property of matter, e.g. MoK\a.' + 'Fundamental property of matter, e.g. MoKα.' estimated 'Estimated, e.g. from monochromator angle or time of flight.' refined @@ -3423,9 +3423,9 @@ save_diffrn_radiation_wavelength.type loop_ _description_example.case - 'Mo K\a' - 'Cu K\a' - 'Cu K\a~1~' + 'Mo Kα' + 'Cu Kα' + 'Cu Kα~1~' 'Cu K-L~2,3~' 'white-beam' @@ -3520,9 +3520,9 @@ save_diffrn_radiation_wavelength.xray_symbol loop_ _enumeration_set.state _enumeration_set.detail - K-L~3~ 'K\a~1~ in older Siegbahn notation.' - K-L~2~ 'K\a~2~ in older Siegbahn notation.' - K-M~3~ 'K\b~1~ in older Siegbahn notation.' + K-L~3~ 'Kα~1~ in older Siegbahn notation.' + K-L~2~ 'Kα~2~ in older Siegbahn notation.' + K-M~3~ 'Kβ~1~ in older Siegbahn notation.' K-L~2,3~ 'Use where K-L~3~ and K-L~2~ are not resolved.' save_ @@ -4183,8 +4183,8 @@ save_diffrn_refln.scan_mode loop_ _enumeration_set.state _enumeration_set.detail - om 'Omega scan.' - ot 'Omega/2theta scan.' + om 'ω-scan.' + ot 'ω/2θ-scan.' q 'Q-scans (arbitrary reciprocal directions).' save_ @@ -4286,7 +4286,7 @@ save_diffrn_refln.sin_theta_over_lambda _definition.update 2012-11-26 _description.text ; - (sin theta)/lambda value for this reflection. + sin(θ)/λ value for this reflection. ; _name.category_id diffrn_refln _name.object_id sin_theta_over_lambda @@ -4766,7 +4766,7 @@ save_diffrn_reflns.theta_max _definition.update 2012-11-26 _description.text ; - Maximum theta angle of the measured reflections. + Maximum θ angle of the measured reflections. ; _name.category_id diffrn_reflns _name.object_id theta_max @@ -4786,7 +4786,7 @@ save_diffrn_reflns.theta_min _definition.update 2012-11-26 _description.text ; - Minimum theta angle of the measured reflections. + Minimum θ angle of the measured reflections. ; _name.category_id diffrn_reflns _name.object_id theta_min @@ -6447,13 +6447,13 @@ save_refln.fom ; The figure of merit m for this reflection. - int P~alpha~ exp(i*alpha) dalpha - m = -------------------------------- - int P~alpha~ dalpha + int P~α~ exp(i*α) dα + m = -------------------- + int P~α~ dα - P~a~ = the probability that the phase angle a is correct + P~α~ = the probability that the phase angle α is correct - int is taken over the range alpha = 0 to 2 pi. + int is taken over the range α = 0 to 2 π. ; _name.category_id refln _name.object_id fom @@ -6893,7 +6893,7 @@ save_refln.sin_theta_over_lambda _definition.update 2013-03-07 _description.text ; - The (sin theta)/lambda value for this reflection. + The sin(θ)/λ value for this reflection. ; _name.category_id refln _name.object_id sin_theta_over_lambda @@ -9019,7 +9019,7 @@ save_chemical.optical_rotation The optical rotation in solution of the compound is specified in the following format: - '[\a]^TEMP^~WAVE~ = SORT (c = CONC, SOLV)' + '[α]^TEMP^~WAVE~ = SORT (c = CONC, SOLV)' where: TEMP is the temperature of the measurement in degrees Celsius, WAVE is an indication of the wavelength of the light @@ -9027,7 +9027,7 @@ save_chemical.optical_rotation CONC is the concentration of the solution given as the mass of the substance in g in 100 ml of solution, SORT is the signed value (preceded by a + or a - sign) - of 100.\a/(l.c), where \a is the signed optical + of 100.α/(l.c), where α is the signed optical rotation in degrees measured in a cell of length l in dm and c is the value of CONC in g, and SOLV is the chemical formula of the solvent. @@ -9038,7 +9038,7 @@ save_chemical.optical_rotation _type.source Recorded _type.container Single _type.contents Text - _description_example.case '[\a]^25^~D~ = +108 (c = 3.42, CHCl~3~)' + _description_example.case '[α]^25^~D~ = +108 (c = 3.42, CHCl~3~)' save_ @@ -10079,7 +10079,7 @@ save_exptl_absorpt.special_details ; Neutron linear absorption coefficient is wavelength dependent. The value of 0.2216 (mm^-1^) shown in _exptl_absorpt_coefficient_mu is the - sample absorption coefficient for a neutron wavelength at 1.0 \%A. + sample absorption coefficient for a neutron wavelength at 1.0 Å. ; ; Text modified from: @@ -10438,8 +10438,8 @@ save_exptl_crystal.f_000 F(000) = [ (sum f~r~)^2^ + (sum f~i~)^2^ ]^1/2^ - f~r~ = real part of the scattering factors at theta = 0 - f~i~ = imaginary part of the scattering factors at theta = 0 + f~r~ = real part of the scattering factors at θ = 0 + f~i~ = imaginary part of the scattering factors at θ = 0 the sum is taken over each atom in the unit cell @@ -12135,13 +12135,13 @@ save_ save_space_group_wyckoff.letter _definition.id '_space_group_Wyckoff.letter' - _definition.update 2021-09-23 + _definition.update 2023-06-14 _description.text ; The Wyckoff letter associated with this position, as given in International Tables for Crystallography Volume A. The - enumeration value '\a' corresponds to the Greek letter 'alpha' - used in International Tables. + enumeration values '\a' and α are equivalent, and correspond to + the Greek letter 'alpha' used in International Tables. Ref: International Tables for Crystallography (2002). Volume A, Space-group symmetry, edited by Th. Hahn, 5th ed. @@ -15093,14 +15093,14 @@ save_audit_author.name loop_ _description_example.case - '''Bleary, Percival R.''' - '''O'Neil, F.K.''' - '''Van den Bossche, G.''' - '''Yang, D.-L.''' - '''Simonov, Yu.A.''' - '''M\"uller, H.A.''' - '''Ross II, C.R.''' - '''Chandra''' + "Bleary, Percival R." + "O'Neil, F.K." + "Van den Bossche, G." + "Yang, D.-L." + "Simonov, Yu.A." + "Müller, H.A." + "Ross II, C.R." + "Chandra" save_ @@ -16429,14 +16429,14 @@ save_citation_author.name loop_ _description_example.case - '''Bleary, Percival R.''' - '''O'Neil, F.K.''' - '''Van den Bossche, G.''' - '''Yang, D.-L.''' - '''Simonov, Yu.A''' - '''M\"uller, H.A.''' - '''Ross II, C.R.''' - '''Chandra''' + "Bleary, Percival R." + "O'Neil, F.K." + "Van den Bossche, G." + "Yang, D.-L." + "Simonov, Yu.A" + "Müller, H.A." + "Ross II, C.R." + "Chandra" save_ @@ -16526,13 +16526,13 @@ save_citation_editor.name loop_ _description_example.case - '''Bleary, Percival R.''' - '''O'Neil, F.K.''' - '''Van den Bossche, G.''' - '''Yang, D.-L.''' - '''Simonov, Yu.A''' - '''M\"uller, H.A.''' - '''Ross II, C.R.''' + "Bleary, Percival R." + "O'Neil, F.K." + "Van den Bossche, G." + "Yang, D.-L." + "Simonov, Yu.A" + "Müller, H.A." + "Ross II, C.R." save_ @@ -18672,14 +18672,14 @@ save_publ_author.name loop_ _description_example.case - '''Bleary, Percival R.''' - '''O'Neil, F.K.''' - '''Van den Bossche, G.''' - '''Yang, D.-L.''' - '''Simonov, Yu.A''' - '''M\"uller, H.A.''' - '''Ross II, C.R.''' - '''Chandra''' + "Bleary, Percival R." + "O'Neil, F.K." + "Van den Bossche, G." + "Yang, D.-L." + "Simonov, Yu.A" + "Müller, H.A." + "Ross II, C.R." + "Chandra" save_ @@ -20634,7 +20634,7 @@ save_atom_site.b_iso_or_equiv a = the real-space cell vectors a* = the reciprocal-space cell lengths - B^ij^ = 8 pi^2^ U^ij^ + B^ij^ = 8 π^2^ U^ij^ Ref: Fischer, R. X. & Tillmanns, E. (1988). Acta Cryst. C44, 775-776. The IUCr Commission on Nomenclature recommends against the use @@ -21541,12 +21541,12 @@ save_atom_site.tensor_beta The symmetric anisotropic atomic displacement tensor beta[I,J] appears in a structure factor expression as: - t = exp -[ beta11 h h + ............ 2 beta23 k l ] + t = exp - [ β11 h h + ............ 2 β23 k l ] It is related to the ADP matrices U(IJ) and B(IJ) as follows: - t = exp -2pi**2 ( U11 h h a* a* + ...... 2 U23 k l b* c* ) - t = exp - 0.25 ( B11 h h a* a* + ...... 2 B23 k l b* c* ) + t = exp - 2π^2^ ( U11 h h a* a* + ...... 2 U23 k l b* c* ) + t = exp - 0.25 ( B11 h h a* a* + ...... 2 B23 k l b* c* ) ; _name.category_id atom_site _name.object_id tensor_beta @@ -22422,7 +22422,7 @@ save_atom_sites.solution_hydrogens *_hydrogens code identifies how the hydrogen sites were located. Ref: Sheldrick, G. M., Hauptman, H. A., Weeks, C. M., - Miller, R. and Us\'on, I. (2001). Ab initio phasing. + Miller, R. and Usón, I. (2001). Ab initio phasing. In International Tables for Crystallography, Vol. F. Crystallography of biological macromolecules, edited by M. G. Rossmann and E. Arnold, ch. 16.1. @@ -22480,7 +22480,7 @@ save_atom_sites.solution_hydrogens ; iterative ; - Iterative e.g. charge flipping [Oszl\'anyi, G. and S\"uto, A. (2004). + Iterative e.g. charge flipping [Oszlányi, G. and Süto, A. (2004). Acta Cryst. A60, 134-141]. ; other @@ -22504,7 +22504,7 @@ save_atom_sites.solution_primary *_hydrogens code identifies how the hydrogen sites were located. Ref: Sheldrick, G. M., Hauptman, H. A., Weeks, C. M., - Miller, R. and Us\'on, I. (2001). Ab initio phasing. + Miller, R. and Usón, I. (2001). Ab initio phasing. In International Tables for Crystallography, Vol. F. Crystallography of biological macromolecules, edited by M. G. Rossmann and E. Arnold, ch. 16.1. @@ -22558,7 +22558,7 @@ save_atom_sites.solution_primary ; iterative ; - Iterative e.g. charge flipping [Oszl\'anyi, G. and S\"uto, A. (2004). + Iterative e.g. charge flipping [Oszlányi, G. and Süto, A. (2004). Acta Cryst. A60, 134-141]. ; other @@ -22582,7 +22582,7 @@ save_atom_sites.solution_secondary *_hydrogens code identifies how the hydrogen sites were located. Ref: Sheldrick, G. M., Hauptman, H. A., Weeks, C. M., - Miller, R. and Us\'on, I. (2001). Ab initio phasing. + Miller, R. and Usón, I. (2001). Ab initio phasing. In International Tables for Crystallography, Vol. F. Crystallography of biological macromolecules, edited by M. G. Rossmann and E. Arnold, ch. 16.1. @@ -22636,7 +22636,7 @@ save_atom_sites.solution_secondary ; iterative ; - Iterative e.g. charge flipping [Oszl\'anyi, G. and S\"uto, A. (2004). + Iterative e.g. charge flipping [Oszlányi, G. and Süto, A. (2004). Acta Cryst. A60, 134-141]. ; other @@ -24529,7 +24529,7 @@ save_atom_type_scat.dispersion_imag_cu _description.text ; The imaginary component of the anomalous dispersion scattering factors - for this atom type and Cu K alpha radiation. + for this atom type and Cu Kα radiation. ; _name.category_id atom_type_scat _name.object_id dispersion_imag_Cu @@ -24552,7 +24552,7 @@ save_atom_type_scat.dispersion_imag_mo _description.text ; The imaginary component of the anomalous dispersion scattering factors - for this atom type and Mo K alpha radiation. + for this atom type and Mo Kα radiation. ; _name.category_id atom_type_scat _name.object_id dispersion_imag_Mo @@ -24610,7 +24610,7 @@ save_atom_type_scat.dispersion_real_cu _description.text ; The real component of the anomalous dispersion scattering factors - for this atom type and Cu K alpha radiation. + for this atom type and Cu Kα radiation. ; _name.category_id atom_type_scat _name.object_id dispersion_real_Cu @@ -24633,7 +24633,7 @@ save_atom_type_scat.dispersion_real_mo _description.text ; The real component of the anomalous dispersion scattering factors - for this atom type and Mo K alpha radiation. + for this atom type and Mo Kα radiation. ; _name.category_id atom_type_scat _name.object_id dispersion_real_Mo @@ -24685,8 +24685,8 @@ save_atom_type_scat.exponential_polynomial_coefs f(s; Z) = exp(Sum(a~i~ * s^i^), i=0:N) - where s = sin(theta)/lambda and theta is the diffraction angle and lambda is - the wavelength of the incident radiation in angstroms. + where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength + of the incident radiation in angstroms. ; _name.category_id atom_type_scat _name.object_id exponential_polynomial_coefs @@ -24775,8 +24775,8 @@ save_atom_type_scat.gaussian_coefs f(s; Z) = c + Sum(a~i~ * exp(-b~i~ * s^2^), i=1:N) - where s = sin(theta)/lambda and theta is the diffraction angle and lambda is - the wavelength of the incident radiation in angstroms. + where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength + of the incident radiation in angstroms. ; _name.category_id atom_type_scat _name.object_id Gaussian_coefs @@ -24952,11 +24952,11 @@ save_atom_type_scat.inv_mott_bethe_coefs [ e, c_1, d_1, c_2, d_2, ... , c_N, d_N ]. f(s; Z) = - Z - 8 * Pi * a~0~ * s^2^ * (e + Sum(c~i~ * exp(-d~i~ * s^2^), i=1:N)) + Z - 8π * a~0~ * s^2^ * (e + Sum( c~i~ * exp(-d~i~ * s^2^), i=1:N)) - where s = sin(theta)/lambda, a~0~ is the Bohr radius, and Z is the atomic - number. theta is the diffraction angle and lambda is the wavelength of the - incident radiation in angstroms. + where s = sin(θ)/λ, a~0~ is the Bohr radius, and Z is the atomic number. + θ is the diffraction angle and λ is the wavelength of the incident + radiation in angstroms. ; _name.category_id atom_type_scat _name.object_id inv_Mott_Bethe_coefs @@ -25112,7 +25112,7 @@ save_atom_type_scat.versus_stol_list _definition.update 2013-04-17 _description.text ; - List of scattering factors as a function of sin theta on lambda. + List of scattering factors as a function of sin(θ)/λ. List has the form [[ ] [ ] ....] in increments of 0.01, increasing from 0.0. ; @@ -25502,9 +25502,9 @@ save_refine_ls.abs_structure_rogers ; The measure of absolute structure as defined by Rogers (1981). The value must lie in the 99.97% Gaussian confidence interval - -1 -3u =< \h =< 1 + 3u and a standard uncertainty (e.s.d.) u must + -1 -3u =< η =< 1 + 3u and a standard uncertainty (e.s.d.) u must be supplied. The _enumeration.range of -1.0:1.0 is correctly - interpreted as meaning (-1.0 - 3u) =< \h =< (1.0 + 3u). + interpreted as meaning (-1.0 - 3u) =< η =< (1.0 + 3u). Ref: Rogers, D. (1981). Acta Cryst. A37, 734-741. ; _name.category_id refine_ls @@ -26782,7 +26782,7 @@ save_refine_ls.weighting_details _description_example.case ; Sigdel model of Konnert-Hendrickson: - Sigdel = Afsig + Bfsig*(sin(\q)/\l - 1/6) + Sigdel = Afsig + Bfsig*(sin(θ)/λ - 1/6) Afsig = 22.0, Bfsig = 150.0 at the beginning of refinement. Afsig = 16.0, Bfsig = 60.0 at the end of refinement. ; @@ -27571,6 +27571,8 @@ save_ Corrected the content type of the _refln.F_complex_su attribute. + Updated description of _space_group_wyckoff.letter. + Added a dREL definition method that determines the units of measure to the definition of the _refln.form_factor_table data item. Changed the units of several data items to 'unspecified'. diff --git a/templ_attr.cif b/templ_attr.cif index 2aae0e5..cf83381 100644 --- a/templ_attr.cif +++ b/templ_attr.cif @@ -107,8 +107,8 @@ save_rho_kappa _description.text ; A radial function expansion-contraction coefficient - (kappa = atom_rho_multipole_kappa.base and - kappa'(l) = atom_rho_multipole_kappa.prime[l]) + (κ = atom_rho_multipole_kappa.base and + κ'(l) = atom_rho_multipole_kappa.prime[l]) for the atom specified in atom_rho_multipole.atom_label. ; _type.purpose Measurand @@ -125,7 +125,7 @@ save_rho_slater _description.text ; Items used when the radial dependence of the valence - electron density, R(kappa'(l),l,r), of the atom specified in + electron density, R(κ'(l),l,r), of the atom specified in atom_rho_multipole.atom_label is expressed as a Slater-type function [Hansen & Coppens (1978), equation (3)] ; @@ -618,7 +618,7 @@ save_aniso_uij components in angstroms squared which appear in the structure factor term: - T = exp{-2pi^2^ sum~i~ [sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } + T = exp{-2π^2^ sum~i~ [sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths @@ -664,13 +664,13 @@ save_cromer_mann_coeff _definition.update 2023-06-03 _description.text ; - The set of data items used to define Cromer-Mann coefficients for generation - of X-ray scattering factors (0.0 < s < 2.0 \%A^-1^). + The set of data items used to define Cromer-Mann coefficients + for generation of (0.0 < s < 2.0 Å^-1^) X-ray scattering factors. f(s) = c + Sum(a~i~ * exp(-b~i~ * s^2^), i=1:4) - where s = sin(theta)/lambda and theta is the diffraction angle and lambda is - the wavelength of the incident radiation in angstroms. + where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength + of the incident radiation in angstroms. Ref: International Tables for X-ray Crystallography, Vol. IV (1974) Table 2.2B @@ -690,13 +690,13 @@ save_hi_ang_fox_coeffs _definition.update 2023-06-03 _description.text ; - The set of data items used to define Fox et al. coefficients for generation - of high angle (2.0 < s < 6.0 \%A^-1^) X-ray scattering factors. + The set of data items used to define Fox et al. coefficients + for generation of high angle (2.0 < s < 6.0 Å^-1^) X-ray scattering factors. f(s) = exp(Sum(c~i~ * s^i^, i=0:3)) - where s = sin(theta)/lambda and theta is the diffraction angle and lambda is - the wavelength of the incident radiation in angstroms. + where s = sin(θ)/λ and θ is the diffraction angle and λ is the wavelength + of the incident radiation in angstroms. Ref: International Tables for Crystallography, Vol. C (1991) Table 6.1.1.5 diff --git a/templ_enum.cif b/templ_enum.cif index e082031..6138840 100644 --- a/templ_enum.cif +++ b/templ_enum.cif @@ -10,7 +10,7 @@ data_COM_VAL _dictionary.title COM_VAL _dictionary.class Template _dictionary.version 1.4.8 - _dictionary.date 2023-06-01 + _dictionary.date 2023-06-14 _dictionary.uri www.iucr.org/cif/dic/com_val.dic _dictionary.ddl_conformance 4.1.0 _description.text @@ -2162,6 +2162,7 @@ save_wyckoff_letter y z \a + α save_ @@ -2272,7 +2273,7 @@ save_ Updated the human-readable descriptions of the 'kelvins' and 'kelvins_per_minute' enumeration states in the _units_code save frame. ; - 1.4.8 2023-05-14 + 1.4.8 2023-06-14 ; Corrected a few typos in the 'units_code' save frame. @@ -2318,4 +2319,7 @@ save_ Altered key of atomic_number, dispersion_real_Cu, dispersion_imag_Cu, dispersion_real_Mo, and dispersion_imag_Mo to be keyed on _atom_type.element_symbol. + + The enumeration for wyckoff_letter includes both \a and α to represent + the Greek letter 'alpha'. ;