LMucko/crystallography-open-database huggingface dataset:
Accurate charge densities in days ‒ use of synchrotrons, image plates and very low temperatures
Iversen, B. B.; Larsen, F. K.; Pinkerton, A. A.; Martin, A.; Darovsky, A.; Reynolds, P. A.; Acta Crystallographica, Section B: Structural Science 55 (1999) 363–374; doi:10.1107/s0108768198010398

data_2003011
_publ_section_title
;
 Accurate charge densities in days -- use of synchrotrons,
 image plates and very low temperatures
;
_journal_coden_ASTM              ASBSDK
_journal_issue                   3
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              363
_journal_page_last               374
_journal_paper_doi               10.1107/s0108768198010398
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C8 H24 P4 S8 Th'
_chemical_formula_sum            'C8 H24 P4 S8 Th'
_chemical_formula_weight         732.7
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4n 2n'
_symmetry_space_group_name_H-M   'P 42 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.3860(10)
_cell_length_b                   10.3860(10)
_cell_length_c                   11.742(2)
_cell_volume                     1266.6(4)
_diffrn_radiation_type           'Ag K\a'
_diffrn_radiation_wavelength     0.5603
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2020-03-18

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2003011
Structures des phases paraélectrique et ferroélectrique de Pb~2~KNb~5~O~15~
Sciau, Philippe; Calvarin, Gilbert; Ravez, Jean; Acta Crystallographica Section B 55 (1999) 459–466; doi:10.1107/S0108768198017984

data_2003012
_publ_section_title
;
 Structures des phases para\'electrique et ferro\'electrique de
 Pb~2~KNb~5~O~15~
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              459
_journal_page_last               466
_journal_paper_doi               10.1107/S0108768198017984
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'K Nb5 O15 Pb2'
_space_group_IT_number           127
_space_group_name_Hall           '-P 4 2ab'
_space_group_name_H-M_alt        'P 4/m b m'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4 2ab'
_symmetry_space_group_name_H-M   'P 4/m b m'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   12.6460(10)
_cell_length_b                   12.6460(10)
_cell_length_c                   3.9551(2)
_cell_measurement_temperature    790
_diffrn_radiation_type           'Cu K\b'
_diffrn_radiation_wavelength     1.39217
_cod_original_sg_symbol_H-M      'P 4/mbm'
_cod_database_code               2003012
Structures des phases paraélectrique et ferroélectrique de Pb~2~KNb~5~O~15~
Sciau, Philippe; Calvarin, Gilbert; Ravez, Jean; Acta Crystallographica Section B 55 (1999) 459–466; doi:10.1107/S0108768198017984

data_2003013
_publ_section_title
;
 Structures des phases para\'electrique et ferro\'electrique de
 Pb~2~KNb~5~O~15~
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              459
_journal_page_last               466
_journal_paper_doi               10.1107/S0108768198017984
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'K Nb5 O15 Pb2'
_space_group_IT_number           127
_space_group_name_Hall           '-P 4 2ab'
_space_group_name_H-M_alt        'P 4/m b m'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4 2ab'
_symmetry_space_group_name_H-M   'P 4/m b m'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   12.6460(10)
_cell_length_b                   12.6460(10)
_cell_length_c                   3.9551(2)
_cell_measurement_temperature    790
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.985
_cod_original_sg_symbol_H-M      'P 4/mbm'
_cod_database_code               2003013
Structures des phases paraélectrique et ferroélectrique de Pb~2~KNb~5~O~15~
Sciau, Philippe; Calvarin, Gilbert; Ravez, Jean; Acta Crystallographica Section B 55 (1999) 459–466; doi:10.1107/S0108768198017984

data_2003014
_publ_section_title
;
 Structures des phases para\'electrique et ferro\'electrique de
 Pb~2~KNb~5~O~15~
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              459
_journal_page_last               466
_journal_paper_doi               10.1107/S0108768198017984
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'K Nb5 O15 Pb2'
_space_group_IT_number           38
_space_group_name_Hall           'C -2 -2'
_space_group_name_H-M_alt        'C m 2 m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C -2 -2'
_symmetry_space_group_name_H-M   'C m 2 m'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   17.779(2)
_cell_length_b                   18.015(2)
_cell_length_c                   3.9209(4)
_cell_measurement_temperature    294
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.985
_cod_database_code               2003014
Structures des phases paraélectrique et ferroélectrique de Pb~2~KNb~5~O~15~
Sciau, Philippe; Calvarin, Gilbert; Ravez, Jean; Acta Crystallographica Section B 55 (1999) 459–466; doi:10.1107/S0108768198017984

data_2003015
_publ_section_title
;
 Structures des phases para\'electrique et ferro\'electrique de
 Pb~2~KNb~5~O~15~
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              459
_journal_page_last               466
_journal_paper_doi               10.1107/S0108768198017984
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'K Nb5 O15 Pb2'
_space_group_IT_number           38
_space_group_name_Hall           'C -2 -2'
_space_group_name_H-M_alt        'C m 2 m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C -2 -2'
_symmetry_space_group_name_H-M   'C m 2 m'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   17.7560(10)
_cell_length_b                   18.0190(10)
_cell_length_c                   3.9141(2)
_cell_measurement_temperature    81
_diffrn_radiation_type           CuK\b
_diffrn_radiation_wavelength     1.39217
_cod_database_code               2003015
Net Intensities: Accuracy Improvement Through a Bayesian Perspective on the Measuring Strategy and Their Persistent Lack of Precision. An Illustration
Lenstra; Bracke; Van Dijk; Maes; Vanhulle; Desseyn; Acta Crystallographica Section B 54 (1998) 851–858; doi:10.1107/S0108768198004637

data_2003018
_publ_section_title
;
 Net Intensities: Accuracy Improvement Through a Bayesian Perspective
 on the Measuring Strategy and Their Persistent Lack of Precision. An
 Illustration
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              851
_journal_page_last               858
_journal_paper_doi               10.1107/S0108768198004637
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C4 H6 N2 O2'
_chemical_formula_sum            'C4 H6 N2 O2'
_chemical_formula_weight         114.1
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 95.87(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.941(3)
_cell_length_b                   10.080(3)
_cell_length_c                   8.282(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      16
_cell_measurement_theta_min      4
_cell_volume                     493.4(3)
_diffrn_measurement_device       'Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.03
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1015
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.12
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.25
_refine_ls_extinction_method     none
_refine_ls_number_parameters     97
_refine_ls_number_reflns         457
_refine_ls_R_factor_obs          0.034
_refine_ls_shift/esd_max         0.05
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'counting statistics'
_refine_ls_wR_factor_obs         0.037
_reflns_number_observed          457
_reflns_number_total             1015
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            mu0323.cif
_cod_data_source_block           mu0323a
_cod_original_cell_volume        493.4(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2003018
Disordered Structure of Polymeric Bismuth Tribenzoate, [Bi(C~6~H~5~COO)~3~]~<i>n~</i>
Rae, A. D.; Gainsford, G. J.; Kemmitt, T.; Acta Crystallographica Section B 54 (1998) 438–442; doi:10.1107/S0108768197017862

data_2003019
_publ_section_title
;
 Disordered Structure of Polymeric Bismuth Tribenzoate,
 [Bi(C~6~H~5~COO)~3~]~<i>n~</i>
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              438
_journal_page_last               442
_journal_paper_doi               10.1107/S0108768197017862
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'C21 H15 Bi O6'
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.26(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.858(3)
_cell_length_b                   14.442(2)
_cell_length_c                   16.807(3)
_cell_volume                     1905.9(8)
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_exptl_absorpt_coefficient_mu    9.29
_exptl_absorpt_correction_T_max  .974
_exptl_absorpt_correction_T_min  .643
_exptl_absorpt_correction_type   'empirical \y scans'
_exptl_crystal_density_diffrn    1.99
_exptl_crystal_density_meas      1.99(5)
_exptl_crystal_size_max          .55
_exptl_crystal_size_mid          .24
_exptl_crystal_size_min          .13
_cod_data_source_file            mu0326.cif
_cod_data_source_block           global
_cod_original_cell_volume        1906.0(10)
_cod_original_sg_symbol_Hall     '-P 2y1'
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2003019
Structure and Non-linear Optical Properties of β -Barium Borate
Xue, D. F.; Zhang, S. Y.; Acta Crystallographica Section B 54 (1998) 652–656; doi:10.1107/S0108768198004649

data_2003020
_publ_section_title
;
 Structure and Non-linear Optical Properties of \b -Barium Borate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              652
_journal_page_last               656
_journal_paper_doi               10.1107/S0108768198004649
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'Ba B2 O2'
_chemical_formula_sum            'B2 Ba O2'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   12.532
_cell_length_b                   12.532
_cell_length_c                   12.717
_cell_volume                     1729.641
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.710
_cod_data_source_file            mu0327.cif
_cod_data_source_block           global
_cod_original_formula_sum        'Ba B2 O2'
_cod_database_code               2003020
Binsted, N.; Dann, S.E.; Pack, M.J.; Weller, M.T.; Acta Crystallographica, Section B 54 (1998) 558–563; doi:

data_2003021
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              558
_journal_page_last               563
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'Ca8 Ga8 H8 O32 Si4'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I -4 2 3'
_symmetry_space_group_name_H-M   'I -4 3 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            1
_cell_length_a                   8.93460(10)
_cell_length_b                   8.93460(10)
_cell_length_c                   8.93460(10)
_cell_volume                     713.22
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.594
_cod_original_formula_sum        'H8 Ca8 Ga8 O32 Si4'
_cod_database_code               2003021
Binsted, N.; Dann, S.E.; Pack, M.J.; Weller, M.T.; Acta Crystallographica, Section B 54 (1998) 558–563; doi:

data_2003022
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              558
_journal_page_last               563
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ca8 Ga8 H8 O32 Si4'
_chemical_formula_weight         ?
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            1
_cell_length_a                   8.9346(2)
_cell_length_b                   8.9346(2)
_cell_length_c                   8.9346(2)
_cell_volume                     713.22
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.594
_exptl_absorpt_coefficient_mu    ?
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_meas      ?
_exptl_crystal_F_000             ?
_cod_original_formula_sum        'H8 Ca8 Ga8 O32 Si4'
_cod_database_code               2003022
Binsted, N.; Dann, S.E.; Pack, M.J.; Weller, M.T.; Acta Crystallographica, Section B 54 (1998) 558–563; doi:

data_2003023
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              558
_journal_page_last               563
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ca8 Ga8 H8 O32 Si4'
_chemical_formula_weight         ?
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            1
_cell_length_a                   8.93450(10)
_cell_length_b                   8.93450(10)
_cell_length_c                   8.93450(10)
_cell_volume                     713.20
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.594
_exptl_absorpt_coefficient_mu    ?
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_meas      ?
_exptl_crystal_F_000             ?
_cod_original_formula_sum        'H8 Ca8 Ga8 O32 Si4'
_cod_database_code               2003023
Calculation of Structural Parameters in Isostructural Series: the Kieserite Group
Aleksovska, S.; Petrusevski, V. M.; Soptrajanov, B.; Acta Crystallographica Section B 54 (1998) 564–567; doi:10.1107/S0108768198000974

data_2003025
_publ_section_title
;
 Calculation of Structural Parameters in Isostructural Series: the
 Kieserite Group
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              564
_journal_page_last               567
_journal_paper_doi               10.1107/S0108768198000974
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'Fe H2 O5 Se'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 118.1(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.14(3)
_cell_length_b                   8.05(4)
_cell_length_c                   7.84(4)
_cell_volume                     398(4)
_cod_data_source_file            na0082.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'Fe1 H2 O5 Se1'
_cod_database_code               2003025
Cation distribution and crystal chemistry of Y~3~Al~5{-~<i>x</i>}Ga~<i>x~</i>O~12~ (0 {łeq} <i>x</i> {łeq} 5) garnet solid solutions
Nakatsuka, A.; Yoshiasa, A.; Yamanaka, T.; Acta Crystallographica Section B 55 (1999) 266–272; doi:10.1107/S0108768198012567

data_2003066
_publ_section_title
;
 Cation distribution and crystal chemistry of
 Y~3~Al~5{-~<i>x</i>}Ga~<i>x~</i>O~12~ (0 {\/leq} <i>x</i> {\/leq} 5)
 garnet solid solutions
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              266
_journal_page_last               272
_journal_paper_doi               10.1107/S0108768198012567
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'Al5 O12 Y3'
_chemical_formula_weight         593.613
_space_group_IT_number           230
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I a -3 d'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   12.0062(5)
_cell_length_b                   12.0062(5)
_cell_length_c                   12.0062(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      22.5
_cell_volume                     1730.68(12)
_diffrn_measurement_device       'Rigaku AFC-6'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_number            3294
_diffrn_reflns_theta_max         60
_exptl_absorpt_coefficient_mu    21.21
_exptl_absorpt_correction_type   sphere
_exptl_crystal_density_diffrn    4.56
_exptl_crystal_description       sphere
_exptl_crystal_F_000             2224
_exptl_crystal_size_rad          0.095
_refine_ls_number_reflns         294
_refine_ls_R_factor_obs          0.029
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F~o~)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.026
_reflns_number_observed          294
_reflns_observed_criterion       |F~o~|>3\s(|F~o~|)
_cod_data_source_file            oh0057.cif
_cod_data_source_block           x=0
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'spherical' was replaced
with 'sphere' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F~o~)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F~o~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1730.7(2)
_cod_original_sg_symbol_Hall     '-I 4bd 2ab 3'
_cod_database_code               2003066