LMucko/crystallography-open-database huggingface dataset:
Charge density of (–)-strychnine from 100 to 15 K, a comparison of four data sets
Messerschmidt, Marc; Scheins, Stephan; Luger, Peter; Acta Crystallographica, Section B: Structural Science 61 (2005) 115–121; doi:10.1107/s0108768104032781

data_2100201
_publ_section_title
;
 Charge density of (--)-strychnine from 100 to 15 K,
 a comparison of four data sets
;
_journal_coden_ASTM              ASBSDK
_journal_issue                   1
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              115
_journal_page_last               121
_journal_paper_doi               10.1107/s0108768104032781
_journal_volume                  61
_journal_year                    2005
_chemical_formula_analytical     'C21 H22 N2 O2'
_chemical_formula_moiety         'C21 H22 N2 O2'
_chemical_formula_sum            'C21 H22 N2 O2'
_chemical_formula_weight         334.41
_chemical_name_common            Strychnine
_chemical_name_systematic        Strychnine
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3260(10)
_cell_length_b                   11.7650(10)
_cell_length_c                   11.9940(10)
_cell_measurement_reflns_used    8611
_cell_measurement_temperature    25
_cell_measurement_theta_max      37.676
_cell_measurement_theta_min      2.422
_cell_volume                     1598.2(2)
_computing_molecular_graphics    'Koritsanszky et al, (2003)'
_computing_publication_material  'Koritsanszky et al, (2003)'
_computing_structure_refinement  'Koritsanszky et al, (2003)'
_diffrn_ambient_temperature      15
_diffrn_radiation_monochromator  'Si double crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.53
_exptl_absorpt_coefficient_mu    0.046
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_F_000             712
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.213
_refine_ls_matrix_type           full
_refine_ls_number_parameters     922
_refine_ls_number_reflns         9466
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.02
_refine_ls_shift/su_max          0.0691
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
     calc w1 = 1/[s^2^(Fo)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0209
_cod_data_source_file            lc5019.cif
_cod_data_source_block           IV
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2020-03-18
;
_cod_original_cell_volume        1598.232
_cod_database_code               2100201
<i>Ab initio</i> structure determination of the high-temperature phase of anhydrous caffeine by X-ray powder diffraction
Derollez, Patrick; Correia, Natália T.; Danède, Florence; Capet, Frédéric; Affouard, Frédéric; Lefebvre, Jacques; Descamps, Marc; Acta Crystallographica Section B 61 (2005) 329–334; doi:10.1107/S010876810500546X

data_2100202
_publ_section_title
;
 <i>Ab initio</i> structure determination of the high-temperature phase
 of anhydrous caffeine by X-ray powder diffraction
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              329
_journal_page_last               334
_journal_paper_doi               10.1107/S010876810500546X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C8 H10 N4 O2'
_chemical_formula_sum            'C8 H10 N4 O2'
_chemical_formula_weight         194.20
_chemical_name_common            caffeine
_chemical_name_systematic        1,3,7-Trimethylpurine-2,6-dione
_space_group_IT_number           161
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.00000
_cell_formula_units_Z            6
_cell_length_a                   14.9372(5)
_cell_length_b                   14.9372(5)
_cell_length_c                   6.8980(2)
_cell_measurement_temperature    278
_cell_volume                     1332.88(7)
_computing_structure_refinement  FULLPROF
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54056
_exptl_absorpt_coefficient_mu    0.912
_refine_ls_number_parameters     47
_refine_ls_number_reflns         222
_refine_ls_number_restraints     0
_cod_data_source_file            lc5020.cif
_cod_data_source_block           caffeine
_cod_depositor_comments
;
 Changing the values of the '_atom_type_symbol' data item to match those of
 the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-11-14

 Updating the _chemical_name_systematic data item value.

 Antanas Vaitkus,
 2017-11-14

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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 'Trigonal' changed to 'trigonal'
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_Hall     'R 3 -2"C'
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_database_code               2100202
Structure determination of the 1/1 α/β mixed lactose by X-ray powder diffraction
Lefebvre, Jacques; Willart, J.-F.; Caron, V.; Lefort, R.; Affouard, F.; Danède, F.; Acta Crystallographica Section B 61 (2005) 455–463; doi:10.1107/S0108768105017064

data_2100204
_publ_section_title
;
 Structure determination of the 1/1 \a/\b mixed lactose by X-ray powder
 diffraction
;
_journal_coeditor_code           LC5025
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              455
_journal_page_last               463
_journal_paper_doi               10.1107/S0108768105017064
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C12 H22 O11'
_chemical_formula_structural     '(C6 H11 O5) O (C6 H11 O5)'
_chemical_formula_sum            'C12 H22 O11'
_chemical_formula_weight         342.30
_chemical_name_common            'mixed alpha/beta lactose'
_chemical_name_systematic        ' 4-O-beta-D-galactopyranosyl-D-glucopyranose'
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                95.646(2)
_cell_angle_beta                 105.430(2)
_cell_angle_gamma                80.996(2)
_cell_formula_units_Z            2
_cell_length_a                   7.6258(4)
_cell_length_b                   19.6559(10)
_cell_length_c                   5.0613(3)
_cell_measurement_temperature    295
_cell_volume                     721.01(7)
_computing_data_collection       PEAKOC
_computing_molecular_graphics    ORTEP3
_computing_publication_material  'SHELX97 and PARST'
_computing_structure_refinement  FULLPROF
_computing_structure_solution    FOX
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf Nonius FR 590'
_diffrn_radiation_monochromator  'quartz (curved monochromator)'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54060
_diffrn_reflns_theta_full        39.97
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2140
_refine_ls_number_restraints     124
_cod_data_source_file            lc5025.cif
_cod_data_source_block           Phase_mixte_alpha-beta_lactose
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_cell_volume        721.00(7)
_cod_database_code               2100204
Evidence for differentiation in the iron-helicoidal chain in GdFe3(BO3)4
Klimin, S. A.; Fausti, D.; Meetsma, A.; Bezmaternykh, L. N.; van Loosdrecht, P. H. M.; Palstra, T. T. M.; Acta Crystallographica, Section B: Structural Science 61 (2005) 481–485; doi:10.1107/s0108768105017362

data_2100205
_publ_section_title
;
 Evidence for differentiation in the iron-helicoidal chain in GdFe3(BO3)4
;
_journal_coden_ASTM              ASBSDK
_journal_issue                   5
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              481
_journal_page_last               485
_journal_paper_doi               10.1107/s0108768105017362
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'B4 Fe3 Gd O12'
_chemical_formula_sum            'B4 Fe3 Gd O12'
_chemical_formula_weight         560.04
_space_group_IT_number           152
_space_group_name_Hall           'P 31 2"'
_space_group_name_H-M_alt        'P 31 2 1'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   9.5305(3)
_cell_length_b                   9.5305(3)
_cell_length_c                   7.5479(2)
_cell_measurement_temperature    90.0(10)
_cell_volume                     593.73(3)
_diffrn_ambient_temperature      90.0(10)
_exptl_crystal_density_diffrn    4.699
_cod_depositor_comments
;
 Updated bibliographical information.

 Antanas Vaitkus,
 2020-09-30

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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               2100205
Evidence for differentiation in the iron-helicoidal chain in GdFe3(BO3)4
Klimin, S. A.; Fausti, D.; Meetsma, A.; Bezmaternykh, L. N.; van Loosdrecht, P. H. M.; Palstra, T. T. M.; Acta Crystallographica, Section B: Structural Science 61 (2005) 481–485; doi:10.1107/s0108768105017362

data_2100206
_publ_section_title
;
 Evidence for differentiation in the iron-helicoidal chain in GdFe3(BO3)4
;
_journal_coden_ASTM              ASBSDK
_journal_issue                   5
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              481
_journal_page_last               485
_journal_paper_doi               10.1107/s0108768105017362
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'B4 Fe3 Gd O12'
_chemical_formula_sum            'B4 Fe3 Gd O12'
_chemical_formula_weight         560.04
_space_group_IT_number           155
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   9.5203(6)
_cell_length_b                   9.5203(6)
_cell_length_c                   7.5439(5)
_cell_measurement_temperature    297.0(10)
_cell_volume                     592.15(7)
_diffrn_ambient_temperature      297.0(10)
_exptl_crystal_density_diffrn    4.712
_cod_depositor_comments
;
 Updated bibliographical information.

 Antanas Vaitkus,
 2020-09-30

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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_original_sg_symbol_H-M      'R 3 2'
_cod_database_code               2100206
Extremely long period stacking structure in the Sb-Te binary system
Kifune, Kouichi; Kubota, Yoshiki; Matsunaga, Toshiyuki; Yamada, Noboru; Acta Crystallographica, Section B: Structural Science 61 (2005) 492–497; doi:10.1107/S0108768105017714

data_2100209
_publ_section_title
;
 Extremely long period stacking structure in the Sb-Te binary system
;
_journal_issue                   5
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              492
_journal_page_last               497
_journal_paper_doi               10.1107/S0108768105017714
_journal_volume                  61
_journal_year                    2005
_chemical_formula_analytical     'Sb72 Te28'
_chemical_formula_structural     'Sb8 Te3'
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.00000
_cell_formula_units_Z            ?
_cell_length_a                   4.27125(2)
_cell_length_b                   4.27125(2)
_cell_length_c                   63.8957(6)
_cell_measurement_temperature    90.0
_cell_volume                     1009.510(10)
_diffrn_ambient_temperature      90
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               2100209
Extremely long period stacking structure in the Sb-Te binary system
Kifune, Kouichi; Kubota, Yoshiki; Matsunaga, Toshiyuki; Yamada, Noboru; Acta Crystallographica, Section B: Structural Science 61 (2005) 492–497; doi:10.1107/S0108768105017714

data_2100210
_publ_section_title
;
 Extremely long period stacking structure in the Sb-Te binary system
;
_journal_issue                   5
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              492
_journal_page_last               497
_journal_paper_doi               10.1107/S0108768105017714
_journal_volume                  61
_journal_year                    2005
_chemical_formula_analytical     'Sb85 Te15'
_chemical_formula_structural     'Sb16 Te3'
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.00000
_cell_formula_units_Z            ?
_cell_length_a                   4.28168(2)
_cell_length_b                   4.28168(2)
_cell_length_c                   108.7017(8)
_cell_measurement_temperature    90.0
_cell_volume                     1725.82(2)
_diffrn_ambient_temperature      90
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               2100210
Powder diffraction crystal structure analysis using derivative difference minimization: example of the potassium salt of 1-(tetrazol-5-yl)-2-nitroguanidine
Leonid A. Solovyov; Alexander M. Astachov; Maxim S. Molokeev; Alexander D. Vasiliev; Acta Crystallographica Section B 61 (2005) 435–442; doi:10.1107/S0108768105015004

data_2100219
_publ_section_title
;
 Powder diffraction crystal structure analysis using derivative
 difference minimization: example of the potassium salt of
 1-(tetrazol-5-yl)-2-nitroguanidine
;
_journal_coeditor_code           SN5019
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              435
_journal_page_last               442
_journal_paper_doi               10.1107/S0108768105015004
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C2 H3 K N8 O2'
_chemical_formula_structural     '(C2 H3 N8 O2) K'
_chemical_formula_sum            'C2 H3 K N8 O2'
_chemical_formula_weight         210.20
_chemical_name_systematic
;
1-(tetrazol-5-yl)-2-nitroguanidine potassium
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                93.1580(10)
_cell_angle_beta                 106.7490(10)
_cell_angle_gamma                83.4730(10)
_cell_formula_units_Z            2
_cell_length_a                   7.03100(10)
_cell_length_b                   11.40890(10)
_cell_length_c                   4.67880(10)
_cell_measurement_temperature    293
_cell_volume                     356.964(10)
_computing_structure_refinement  DDM
_diffrn_ambient_temperature      293
_diffrn_measurement_device       DRON-4
_diffrn_measurement_method       Reflection
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_source         X-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_number            853
_diffrn_reflns_theta_max         53.5
_diffrn_reflns_theta_min         3.5
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.956
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       powder
_refine_ls_extinction_method     none
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     89
_refine_ls_number_reflns         853
_refine_ls_number_restraints     0
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_reflns_number_total             853
_cod_data_source_file            sn5019.cif
_cod_data_source_block           TetrNQ-K
_cod_original_cell_volume        356.960(10)
_cod_database_code               2100219
Bolotina, Nadezhda B.; Kirschbaum, Kristin; Pinkerton, A.Alan; Acta Crystallographica, Section B 61 (2005) 577–584; doi:

data_2100221
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              577
_journal_page_last               584
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C2 H2 N4 O3'
_chemical_formula_sum            'C2 H2 N4 O3'
_chemical_formula_weight         130.08
_chemical_name_common            alpha-NTO
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                106.610(2)
_cell_angle_beta                 97.810(2)
_cell_angle_gamma                90.130(2)
_cell_formula_units_Z            8
_cell_length_a                   5.1233(8)
_cell_length_b                   10.3140(16)
_cell_length_c                   17.998(3)
_cell_measurement_temperature    293(2)
_cell_volume                     902.1(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.916
_cod_database_code               2100221
On the structure of lithium peroxide, Li~2~O~2~
Luis Guillermo Cota; Pablo de la Mora; Acta Crystallographica Section B 61 (2005) 133–136; doi:10.1107/S0108768105003629

data_2100227
_publ_section_title
;
 On the structure of lithium peroxide, Li~2~O~2~
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              133
_journal_page_last               136
_journal_paper_doi               10.1107/S0108768105003629
_journal_volume                  61
_journal_year                    2005
_chemical_formula_structural     'Li2 O2'
_chemical_formula_sum            'Li2 O2'
_chemical_name_common            'lithium peroxide'
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   3.1830
_cell_length_b                   3.1830
_cell_length_c                   7.7258
_cell_volume                     67.787
_cod_data_source_file            ta5012.cif
_cod_data_source_block           1
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2017-08-02

 Adding the _chemical_formula_sum data item.

 Antanas Vaitkus,
 2017-08-02
;
_cod_original_cell_volume        67.79
_cod_original_sg_symbol_Hall     -p_6c_2c
_cod_original_sg_symbol_H-M      P_63/mmc
_cod_database_code               2100227