diff --git a/cif_core.dic b/cif_core.dic index 6109abb..507dbaa 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -7049,7 +7049,7 @@ save_ save_refln.form_factor_table _definition.id '_refln.form_factor_table' - _definition.update 2023-06-16 + _definition.update 2026-07-14 _description.text ; Atomic scattering factor table for the scattering angle @@ -7087,15 +7087,17 @@ save_refln.form_factor_table } Else If (s < 2.0 ) { - c = t.Cromer_Mann_coeffs + cmc = t.Cromer_Mann_c + cma = t.Cromer_Mann_as + cmb = t.Cromer_Mann_bs - f = (c[0] + c[1] * Exp (-c[2] * s*s) - + c[3] * Exp (-c[4] * s*s) - + c[5] * Exp (-c[6] * s*s) - + c[7] * Exp (-c[8] * s*s)) + f = (cmc + cma[0] * Exp (-cmb[0] * s*s) + + cma[1] * Exp (-cmb[1] * s*s) + + cma[2] * Exp (-cmb[2] * s*s) + + cma[3] * Exp (-cmb[3] * s*s)) } Else { - c = t.hi_ang_Fox_coeffs + c = t.hi_ang_Fox_coefs f = Exp ( c[0] + c[1]*s + c[2]*s*s + c[3]*s*s*s ) } @@ -25832,6 +25834,42 @@ save_atom_type_scat.cromer_mann_a4 save_ +save_atom_type_scat.cromer_mann_as + + _definition.id '_atom_type_scat.Cromer_Mann_as' + _definition.update 2026-07-14 + _description.text +; + The set of Cromer-Mann 'a' coefficients for generating X-ray scattering + factors: + [ a1, a2, a3, a4 ]. + + See also: _atom_type_scat.Cromer_Mann_bs + _atom_type_scat.Cromer_Mann_c + + Ref: International Tables for Crystallography (2004). Vol. C, Table 6.1.1.4. +; + _name.category_id atom_type_scat + _name.object_id Cromer_Mann_as + _type.purpose Number + _type.source Derived + _type.container List + _type.dimension '[4]' + _type.contents Real + _units.code none + _method.purpose Evaluation + _method.expression +; + With t as atom_type_scat + + _atom_type_scat.Cromer_Mann_as = [ t.Cromer_Mann_a1, + t.Cromer_Mann_a2, + t.Cromer_Mann_a3, + t.Cromer_Mann_a4 ] +; + +save_ + save_atom_type_scat.cromer_mann_b1 _definition.id '_atom_type_scat.Cromer_Mann_b1' @@ -25912,59 +25950,62 @@ save_atom_type_scat.cromer_mann_b4 save_ -save_atom_type_scat.cromer_mann_c - - _definition.id '_atom_type_scat.Cromer_Mann_c' +save_atom_type_scat.cromer_mann_bs - loop_ - _alias.definition_id - '_atom_type_scat_Cromer_Mann_c' - '_atom_type.scat_Cromer_Mann_c' - - _name.category_id atom_type_scat - _name.object_id Cromer_Mann_c - - _import.get - [ - {'file':templ_attr.cif 'save':cromer_mann_coeff} - {'file':templ_enum.cif 'save':cromer_mann_c} - ] - -save_ - -save_atom_type_scat.cromer_mann_coeffs - - _definition.id '_atom_type_scat.Cromer_Mann_coeffs' - _definition.update 2023-06-16 + _definition.id '_atom_type_scat.Cromer_Mann_bs' + _definition.update 2026-07-14 _description.text ; - The set of Cromer-Mann coefficients for generating X-ray scattering + The set of Cromer-Mann 'b' coefficients for generating X-ray scattering factors: - [ c, a1, b1, a2, b2, a3, b3, a4, b4 ]. + [ b1, b2, b3, b4 ]. + + See also: _atom_type_scat.Cromer_Mann_as + _atom_type_scat.Cromer_Mann_c + Ref: International Tables for Crystallography (2004). Vol. C, Table 6.1.1.4. ; _name.category_id atom_type_scat - _name.object_id Cromer_Mann_coeffs + _name.object_id Cromer_Mann_bs _type.purpose Number _type.source Derived _type.container List - _type.dimension '[9]' + _type.dimension '[4]' _type.contents Real - _units.code unspecified + _units.code angstrom_squared _method.purpose Evaluation _method.expression ; With t as atom_type_scat - _atom_type_scat.Cromer_Mann_coeffs = [ t.Cromer_Mann_c, - t.Cromer_Mann_a1, t.Cromer_Mann_b1, - t.Cromer_Mann_a2, t.Cromer_Mann_b2, - t.Cromer_Mann_a3, t.Cromer_Mann_b3, - t.Cromer_Mann_a4, t.Cromer_Mann_b4 ] + _atom_type_scat.Cromer_Mann_bs = [ t.Cromer_Mann_b1, + t.Cromer_Mann_b2, + t.Cromer_Mann_b3, + t.Cromer_Mann_b4 ] ; save_ +save_atom_type_scat.cromer_mann_c + + _definition.id '_atom_type_scat.Cromer_Mann_c' + + loop_ + _alias.definition_id + '_atom_type_scat_Cromer_Mann_c' + '_atom_type.scat_Cromer_Mann_c' + + _name.category_id atom_type_scat + _name.object_id Cromer_Mann_c + + _import.get + [ + {'file':templ_attr.cif 'save':cromer_mann_coeff} + {'file':templ_enum.cif 'save':cromer_mann_c} + ] + +save_ + save_atom_type_scat.dispersion _definition.id '_atom_type_scat.dispersion' @@ -26268,48 +26309,147 @@ save_atom_type_scat.exponential_polynomial_upper_limit save_ -save_atom_type_scat.gaussian_coefs +save_atom_type_scat.gaussian_as - _definition.id '_atom_type_scat.Gaussian_coefs' - _definition.update 2023-06-16 + _definition.id '_atom_type_scat.Gaussian_as' + _definition.update 2026-07-14 _description.text ; - The set of Gaussian coefficients for generating X-ray scattering factors: - [ c, a_1, b_1, a_2, b_2, ... , a_N, b_N ]. + The set of Gaussian scalar coefficients for generating X-ray scattering + factors: + [ a_1, a_2, ... , a_N ]. f(s; Z) = c + Sum[a~i~ * exp(-b~i~ * s^2^), i=1:N] where s = sin(θ)/λ, θ is the diffraction angle and λ is the wavelength of the incident radiation in angstroms. + + See also: _atom_type_scat.Gaussian_bs + _atom_type_scat.Gaussian_c ; _name.category_id atom_type_scat - _name.object_id Gaussian_coefs + _name.object_id Gaussian_as _type.purpose Measurand _type.source Derived _type.container List _type.dimension '[]' _type.contents Real - _units.code unspecified + _units.code none save_ -save_atom_type_scat.gaussian_coefs_su +save_atom_type_scat.gaussian_as_su - _definition.id '_atom_type_scat.Gaussian_coefs_su' - _definition.update 2023-07-01 + _definition.id '_atom_type_scat.Gaussian_as_su' + _definition.update 2026-07-14 _description.text ; - Standard uncertainty of _atom_type_scat.Gaussian_coefs. + Standard uncertainty of _atom_type_scat.Gaussian_as. ; _name.category_id atom_type_scat - _name.object_id Gaussian_coefs_su - _name.linked_item_id '_atom_type_scat.Gaussian_coefs' + _name.object_id Gaussian_as_su + _name.linked_item_id '_atom_type_scat.Gaussian_as' _type.purpose SU _type.source Related _type.container List _type.dimension '[]' _type.contents Real - _units.code unspecified + _units.code none + +save_ + +save_atom_type_scat.gaussian_bs + + _definition.id '_atom_type_scat.Gaussian_bs' + _definition.update 2026-07-14 + _description.text +; + The set of Gaussian exponent coefficients for generating X-ray scattering + factors: + [ b_1, b_2, ... , b_N ]. + + f(s; Z) = c + Sum[a~i~ * exp(-b~i~ * s^2^), i=1:N] + + where s = sin(θ)/λ, θ is the diffraction angle and λ is the wavelength + of the incident radiation in angstroms. + + See also: _atom_type_scat.Gaussian_as + _atom_type_scat.Gaussian_c +; + _name.category_id atom_type_scat + _name.object_id Gaussian_bs + _type.purpose Measurand + _type.source Derived + _type.container List + _type.dimension '[]' + _type.contents Real + _units.code angstrom_squared + +save_ + +save_atom_type_scat.gaussian_bs_su + + _definition.id '_atom_type_scat.Gaussian_bs_su' + _definition.update 2026-07-14 + _description.text +; + Standard uncertainty of _atom_type_scat.Gaussian_bs. +; + _name.category_id atom_type_scat + _name.object_id Gaussian_bs_su + _name.linked_item_id '_atom_type_scat.Gaussian_bs' + _type.purpose SU + _type.source Related + _type.container List + _type.dimension '[]' + _type.contents Real + _units.code angstrom_squared + +save_ + +save_atom_type_scat.gaussian_c + + _definition.id '_atom_type_scat.Gaussian_c' + _definition.update 2026-07-14 + _description.text +; + The Gaussian constant coefficient for generating X-ray scattering factors: + c. + + f(s; Z) = c + Sum[a~i~ * exp(-b~i~ * s^2^), i=1:N] + + where s = sin(θ)/λ, θ is the diffraction angle and λ is the wavelength + of the incident radiation in angstroms. + + See also: _atom_type_scat.gaussian_as + _atom_type_scat.gaussian_bs +; + _name.category_id atom_type_scat + _name.object_id Gaussian_c + _type.purpose Measurand + _type.source Derived + _type.container Single + _type.contents Real + _units.code none + +save_ + +save_atom_type_scat.gaussian_c_su + + _definition.id '_atom_type_scat.Gaussian_c_su' + _definition.update 2026-07-14 + _description.text +; + Standard uncertainty of _atom_type_scat.Gaussian_c. +; + _name.category_id atom_type_scat + _name.object_id Gaussian_c_su + _name.linked_item_id '_atom_type_scat.Gaussian_c' + _type.purpose SU + _type.source Related + _type.container Single + _type.contents Real + _units.code none save_ @@ -26322,7 +26462,9 @@ save_atom_type_scat.gaussian_lower_limit The inclusive lower limit of s for which the corresponding Gaussian coefficients are valid. - See _atom_type_scat.Gaussian_coefs. + See also: _atom_type_scat.Gaussian_as + _atom_type_scat.Gaussian_bs + _atom_type_scat.Gaussian_c ; _name.category_id atom_type_scat _name.object_id Gaussian_lower_limit @@ -26343,7 +26485,9 @@ save_atom_type_scat.gaussian_upper_limit The exclusive upper limit of s for which the corresponding Gaussian coefficients are valid. - See _atom_type_scat.Gaussian_coefs. + See also: _atom_type_scat.Gaussian_as + _atom_type_scat.Gaussian_bs + _atom_type_scat.Gaussian_c ; _name.category_id atom_type_scat _name.object_id Gaussian_upper_limit @@ -26411,9 +26555,9 @@ save_atom_type_scat.hi_ang_fox_c3 save_ -save_atom_type_scat.hi_ang_fox_coeffs +save_atom_type_scat.hi_ang_fox_coefs - _definition.id '_atom_type_scat.hi_ang_Fox_coeffs' + _definition.id '_atom_type_scat.hi_ang_Fox_coefs' _definition.update 2023-06-16 _description.text ; @@ -26424,7 +26568,7 @@ save_atom_type_scat.hi_ang_fox_coeffs Table 6.1.1.5 ; _name.category_id atom_type_scat - _name.object_id hi_ang_Fox_coeffs + _name.object_id hi_ang_Fox_coefs _type.purpose Number _type.source Derived _type.container List @@ -26436,62 +26580,178 @@ save_atom_type_scat.hi_ang_fox_coeffs ; With t as atom_type_scat - _atom_type_scat.hi_ang_Fox_coeffs = + _atom_type_scat.hi_ang_Fox_coefs = [t.hi_ang_Fox_c0,t.hi_ang_Fox_c1,t.hi_ang_Fox_c2,t.hi_ang_Fox_c3] ; save_ -save_atom_type_scat.inv_mott_bethe_coefs +save_atom_type_scat.inv_mott_bethe_as - _definition.id '_atom_type_scat.inv_Mott_Bethe_coefs' - _definition.update 2025-05-16 + _definition.id '_atom_type_scat.inv_Mott_Bethe_as' + _definition.update 2026-07-14 _description.text ; - The set of Gaussian coefficients for use in the inverse Mott-Bethe + The set of Gaussian scalar coefficients for use in the inverse Mott-Bethe relationship for generating X-ray scattering factors: - [ e, c_1, d_1, c_2, d_2, ... , c_N, d_N ]. + [ a_1, a_2, ... , a_N ]. + + f(s; Z~0~) = + Z~0~ - 8π * r~B~ * s^2^ * {c + Sum[ a~i~ * exp(-b~i~ * s^2^), i=1:N]} - f(s; Z) = - Z - 8π * a~0~ * s^2^ * {e + Sum[ c~i~ * exp(-d~i~ * s^2^), i=1:N]} + where s = sin(θ)/λ, r~B~ is the Bohr radius, and Z~0~ is the number of + electrons for the atom or ion. θ is the diffraction angle and λ 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. + See also: _atom_type_scat.inv_mott_bethe_bs + _atom_type_scat.inv_mott_bethe_c - Ref: Thorkildsen, G. (2023). Acta Cryst. A79, 318–330. + Ref: Thorkildsen, G. (2023). Acta Cryst. A79, 318-330. + Thorkildsen, G. (2024). Acta Cryst. A80, 129-136. Mott, N. F. & Bragg, W. L. (1930). Proc. R. Soc. Lond. Ser. A, - 127, 658–665. - Bethe, H. (1930). Ann. Phys. 397, 325–400. + 127, 658-665. + Bethe, H. (1930). Ann. Phys. 397, 325-400. ; _name.category_id atom_type_scat - _name.object_id inv_Mott_Bethe_coefs + _name.object_id inv_Mott_Bethe_as _type.purpose Measurand _type.source Derived _type.container List _type.dimension '[]' _type.contents Real - _units.code unspecified + _units.code angstroms save_ -save_atom_type_scat.inv_mott_bethe_coefs_su +save_atom_type_scat.inv_mott_bethe_as_su - _definition.id '_atom_type_scat.inv_Mott_Bethe_coefs_su' - _definition.update 2023-07-01 + _definition.id '_atom_type_scat.inv_Mott_Bethe_as_su' + _definition.update 2026-07-14 _description.text ; - Standard uncertainty of _atom_type_scat.inv_Mott_Bethe_coefs. + Standard uncertainty of _atom_type_scat.inv_Mott_Bethe_as. ; _name.category_id atom_type_scat - _name.object_id inv_Mott_Bethe_coefs_su - _name.linked_item_id '_atom_type_scat.inv_Mott_Bethe_coefs' + _name.object_id inv_Mott_Bethe_as_su + _name.linked_item_id '_atom_type_scat.inv_Mott_Bethe_as' _type.purpose SU _type.source Related _type.container List _type.dimension '[]' _type.contents Real - _units.code unspecified + _units.code angstroms + +save_ + +save_atom_type_scat.inv_mott_bethe_bs + + _definition.id '_atom_type_scat.inv_Mott_Bethe_bs' + _definition.update 2026-07-14 + _description.text +; + The set of Gaussian exponent coefficients for use in the inverse Mott-Bethe + relationship for generating X-ray scattering factors: + [ b_1, b_2, ... , b_N ]. + + f(s; Z~0~) = + Z~0~ - 8π * r~B~ * s^2^ * {c + Sum[ a~i~ * exp(-b~i~ * s^2^), i=1:N]} + + where s = sin(θ)/λ, r~B~ is the Bohr radius, and Z~0~ is the number of + electrons for the atom or ion. θ is the diffraction angle and λ is the + wavelength of the incident radiation in angstroms. + + See also: _atom_type_scat.inv_mott_bethe_as + _atom_type_scat.inv_mott_bethe_c + + Ref: Thorkildsen, G. (2023). Acta Cryst. A79, 318-330. + Thorkildsen, G. (2024). Acta Cryst. A80, 129-136. + Mott, N. F. & Bragg, W. L. (1930). Proc. R. Soc. Lond. Ser. A, + 127, 658-665. + Bethe, H. (1930). Ann. Phys. 397, 325-400. +; + _name.category_id atom_type_scat + _name.object_id inv_Mott_Bethe_bs + _type.purpose Measurand + _type.source Derived + _type.container List + _type.dimension '[]' + _type.contents Real + _units.code angstrom_squared + +save_ + +save_atom_type_scat.inv_mott_bethe_bs_su + + _definition.id '_atom_type_scat.inv_Mott_Bethe_bs_su' + _definition.update 2026-07-14 + _description.text +; + Standard uncertainty of _atom_type_scat.inv_Mott_Bethe_bs. +; + _name.category_id atom_type_scat + _name.object_id inv_Mott_Bethe_bs_su + _name.linked_item_id '_atom_type_scat.inv_Mott_Bethe_bs' + _type.purpose SU + _type.source Related + _type.container List + _type.dimension '[]' + _type.contents Real + _units.code angstrom_squared + +save_ + +save_atom_type_scat.inv_mott_bethe_c + + _definition.id '_atom_type_scat.inv_Mott_Bethe_c' + _definition.update 2026-07-14 + _description.text +; + The set of Gaussian constant coefficient for use in the inverse Mott-Bethe + relationship for generating X-ray scattering factors: + c. + + f(s; Z~0~) = + Z~0~ - 8π * r~B~ * s^2^ * {c + Sum[ a~i~ * exp(-b~i~ * s^2^), i=1:N]} + + where s = sin(θ)/λ, r~B~ is the Bohr radius, and Z~0~ is the number of + electrons for the atom or ion. θ is the diffraction angle and λ is the + wavelength of the incident radiation in angstroms. + + See also: _atom_type_scat.inv_mott_bethe_as + _atom_type_scat.inv_mott_bethe_bs + + Ref: Thorkildsen, G. (2023). Acta Cryst. A79, 318-330. + Thorkildsen, G. (2024). Acta Cryst. A80, 129-136. + Mott, N. F. & Bragg, W. L. (1930). Proc. R. Soc. Lond. Ser. A, + 127, 658-665. + Bethe, H. (1930). Ann. Phys. 397, 325-400. +; + _name.category_id atom_type_scat + _name.object_id inv_Mott_Bethe_c + _type.purpose Measurand + _type.source Derived + _type.container Single + _type.contents Real + _units.code angstroms + +save_ + +save_atom_type_scat.inv_mott_bethe_c_su + + _definition.id '_atom_type_scat.inv_Mott_Bethe_c_su' + _definition.update 2026-07-14 + _description.text +; + Standard uncertainty of _atom_type_scat.inv_Mott_Bethe_c. +; + _name.category_id atom_type_scat + _name.object_id inv_Mott_Bethe_c_su + _name.linked_item_id '_atom_type_scat.inv_Mott_Bethe_c' + _type.purpose SU + _type.source Related + _type.container Single + _type.contents Real + _units.code angstroms save_ @@ -26504,7 +26764,9 @@ save_atom_type_scat.inv_mott_bethe_lower_limit The inclusive lower limit of s for which the corresponding Gaussian coefficients are valid. - See _atom_type_scat.inv_Mott_Bethe_coefs. + See also: _atom_type_scat.inv_mott_bethe_as + _atom_type_scat.inv_mott_bethe_bs + _atom_type_scat.inv_mott_bethe_c ; _name.category_id atom_type_scat _name.object_id inv_Mott_Bethe_lower_limit @@ -26525,7 +26787,9 @@ save_atom_type_scat.inv_mott_bethe_upper_limit The exclusive upper limit of s for which the corresponding Gaussian coefficients are valid. - See _atom_type_scat.inv_Mott_Bethe_coefs. + See also: _atom_type_scat.inv_mott_bethe_as + _atom_type_scat.inv_mott_bethe_bs + _atom_type_scat.inv_mott_bethe_c ; _name.category_id atom_type_scat _name.object_id inv_Mott_Bethe_upper_limit @@ -29468,6 +29732,21 @@ save_ Changed the _diffrn_source.device data item enumeration value from 'rot_anode' to 'rot-anode'. + Enhanced form factor parameterisations through reprovision of + _atom_type_scat.inv_mott_bethe_as + _atom_type_scat.inv_mott_bethe_bs + _atom_type_scat.inv_mott_bethe_c + _atom_type_scat.gaussian_as + _atom_type_scat.gaussian_bs + _atom_type_scat.gaussian_c + _atom_type_scat.cromer_mann_as + _atom_type_scat.cromer_mann_bs + + Removed: + _atom_type_scat.inv_mott_bethe_coefs + _atom_type_scat.gaussian_coefs + _atom_type_scat.cromer_mann_coeffs + Added _space_group.reference_setting, _space_group.transform_Pp_abc, and _space_group.transform_Qq_xyz from symCIF to SPACE_GROUP.