LMucko/crystallography-open-database huggingface dataset:
Predicting spontaneous racemate resolution using recent developments in crystal structure prediction
Kendrick, John; Gourlay, Matthew D.; Neumann, Marcus A.; Leusen, Frank J. J.; CrystEngComm 11 (2009) 2391–2399; doi:10.1039/b909038j

data_7200009
_publ_section_title
;
 Predicting spontaneous racemate resolution using recent developments in
 crystal structure prediction
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2391
_journal_page_last               2399
_journal_paper_doi               10.1039/b909038j
_journal_volume                  11
_journal_year                    2009
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_length_a                   13.240569
_cell_length_b                   10.097205
_cell_length_c                   9.335325
_cell_volume                     1248.065
_cod_data_source_file            23HTP_enantiopure.cif
_cod_data_source_block           23HTP_E_10
_cod_original_sg_symbol_H-M      'P 2_1 2_1 2_1'
_cod_struct_determination_method theoretical
_cod_database_code               7200009
Predicting spontaneous racemate resolution using recent developments in crystal structure prediction
Kendrick, John; Gourlay, Matthew D.; Neumann, Marcus A.; Leusen, Frank J. J.; CrystEngComm 11 (2009) 2391–2399; doi:10.1039/b909038j

data_7200010
_publ_section_title
;
 Predicting spontaneous racemate resolution using recent developments in
 crystal structure prediction
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2391
_journal_page_last               2399
_journal_paper_doi               10.1039/b909038j
_journal_volume                  11
_journal_year                    2009
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 59.909404
_cell_angle_gamma                90.000000
_cell_length_a                   9.014105
_cell_length_b                   11.530223
_cell_length_c                   13.094090
_cell_volume                     1177.522
_cod_data_source_file            23HTP_racemic.cif
_cod_data_source_block           23HTP_R_1
_cod_original_sg_symbol_H-M      'P 2_1/c'
_cod_struct_determination_method theoretical
_cod_database_code               7200010
Predicting spontaneous racemate resolution using recent developments in crystal structure prediction
Kendrick, John; Gourlay, Matthew D.; Neumann, Marcus A.; Leusen, Frank J. J.; CrystEngComm 11 (2009) 2391–2399; doi:10.1039/b909038j

data_7200011
_publ_section_title
;
 Predicting spontaneous racemate resolution using recent developments in
 crystal structure prediction
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2391
_journal_page_last               2399
_journal_paper_doi               10.1039/b909038j
_journal_volume                  11
_journal_year                    2009
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_length_a                   11.133989
_cell_length_b                   13.232634
_cell_length_c                   16.052987
_cell_volume                     2365.119
_cod_data_source_file            23HTP_racemic.cif
_cod_data_source_block           23HTP_R_2
_cod_struct_determination_method theoretical
_cod_database_code               7200011
Predicting spontaneous racemate resolution using recent developments in crystal structure prediction
Kendrick, John; Gourlay, Matthew D.; Neumann, Marcus A.; Leusen, Frank J. J.; CrystEngComm 11 (2009) 2391–2399; doi:10.1039/b909038j

data_7200012
_publ_section_title
;
 Predicting spontaneous racemate resolution using recent developments in
 crystal structure prediction
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2391
_journal_page_last               2399
_journal_paper_doi               10.1039/b909038j
_journal_volume                  11
_journal_year                    2009
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 102.139679
_cell_angle_gamma                90.000000
_cell_length_a                   7.899789
_cell_length_b                   11.114385
_cell_length_c                   13.858608
_cell_volume                     1189.593
_cod_data_source_file            23HTP_racemic.cif
_cod_data_source_block           23HTP_R_3
_cod_original_sg_symbol_H-M      'P 2_1/c'
_cod_struct_determination_method theoretical
_cod_database_code               7200012
Predicting spontaneous racemate resolution using recent developments in crystal structure prediction
Kendrick, John; Gourlay, Matthew D.; Neumann, Marcus A.; Leusen, Frank J. J.; CrystEngComm 11 (2009) 2391–2399; doi:10.1039/b909038j

data_7200013
_publ_section_title
;
 Predicting spontaneous racemate resolution using recent developments in
 crystal structure prediction
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2391
_journal_page_last               2399
_journal_paper_doi               10.1039/b909038j
_journal_volume                  11
_journal_year                    2009
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 135.901647
_cell_angle_gamma                90.000000
_cell_length_a                   12.399086
_cell_length_b                   7.906017
_cell_length_c                   17.851990
_cell_volume                     1217.800
_cod_data_source_file            23HTP_racemic.cif
_cod_data_source_block           23HTP_R_4
_cod_original_sg_symbol_H-M      'P 2_1/c'
_cod_struct_determination_method theoretical
_cod_database_code               7200013
Predicting spontaneous racemate resolution using recent developments in crystal structure prediction
Kendrick, John; Gourlay, Matthew D.; Neumann, Marcus A.; Leusen, Frank J. J.; CrystEngComm 11 (2009) 2391–2399; doi:10.1039/b909038j

data_7200014
_publ_section_title
;
 Predicting spontaneous racemate resolution using recent developments in
 crystal structure prediction
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2391
_journal_page_last               2399
_journal_paper_doi               10.1039/b909038j
_journal_volume                  11
_journal_year                    2009
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.354603
_cell_angle_gamma                90.000000
_cell_length_a                   12.232021
_cell_length_b                   9.379917
_cell_length_c                   20.804999
_cell_volume                     2387.023
_cod_data_source_file            23HTP_racemic.cif
_cod_data_source_block           23HTP_R_5
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_struct_determination_method theoretical
_cod_database_code               7200014
Predicting spontaneous racemate resolution using recent developments in crystal structure prediction
Kendrick, John; Gourlay, Matthew D.; Neumann, Marcus A.; Leusen, Frank J. J.; CrystEngComm 11 (2009) 2391–2399; doi:10.1039/b909038j

data_7200015
_publ_section_title
;
 Predicting spontaneous racemate resolution using recent developments in
 crystal structure prediction
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2391
_journal_page_last               2399
_journal_paper_doi               10.1039/b909038j
_journal_volume                  11
_journal_year                    2009
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 157.232709
_cell_angle_gamma                90.000000
_cell_length_a                   17.686221
_cell_length_b                   13.171800
_cell_length_c                   13.269384
_cell_volume                     1196.272
_cod_data_source_file            23HTP_racemic.cif
_cod_data_source_block           23HTP_R_6
_cod_original_sg_symbol_H-M      'P 2_1/c'
_cod_struct_determination_method theoretical
_cod_database_code               7200015
Predicting spontaneous racemate resolution using recent developments in crystal structure prediction
Kendrick, John; Gourlay, Matthew D.; Neumann, Marcus A.; Leusen, Frank J. J.; CrystEngComm 11 (2009) 2391–2399; doi:10.1039/b909038j

data_7200016
_publ_section_title
;
 Predicting spontaneous racemate resolution using recent developments in
 crystal structure prediction
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2391
_journal_page_last               2399
_journal_paper_doi               10.1039/b909038j
_journal_volume                  11
_journal_year                    2009
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                116.837720
_cell_angle_beta                 95.902767
_cell_angle_gamma                125.414361
_cell_length_a                   7.670495
_cell_length_b                   9.284406
_cell_length_c                   13.304131
_cell_volume                     596.219
_cod_data_source_file            23HTP_racemic.cif
_cod_data_source_block           23HTP_R_7
_cod_struct_determination_method theoretical
_cod_database_code               7200016
Predicting spontaneous racemate resolution using recent developments in crystal structure prediction
Kendrick, John; Gourlay, Matthew D.; Neumann, Marcus A.; Leusen, Frank J. J.; CrystEngComm 11 (2009) 2391–2399; doi:10.1039/b909038j

data_7200017
_publ_section_title
;
 Predicting spontaneous racemate resolution using recent developments in
 crystal structure prediction
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2391
_journal_page_last               2399
_journal_paper_doi               10.1039/b909038j
_journal_volume                  11
_journal_year                    2009
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 45.956716
_cell_angle_gamma                90.000000
_cell_length_a                   12.403528
_cell_length_b                   7.909616
_cell_length_c                   17.211571
_cell_volume                     1213.775
_cod_data_source_file            23HTP_racemic.cif
_cod_data_source_block           23HTP_R_8
_cod_original_sg_symbol_H-M      'P 2_1/c'
_cod_struct_determination_method theoretical
_cod_database_code               7200017
Predicting spontaneous racemate resolution using recent developments in crystal structure prediction
Kendrick, John; Gourlay, Matthew D.; Neumann, Marcus A.; Leusen, Frank J. J.; CrystEngComm 11 (2009) 2391–2399; doi:10.1039/b909038j

data_7200018
_publ_section_title
;
 Predicting spontaneous racemate resolution using recent developments in
 crystal structure prediction
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2391
_journal_page_last               2399
_journal_paper_doi               10.1039/b909038j
_journal_volume                  11
_journal_year                    2009
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 145.669298
_cell_angle_gamma                90.000000
_cell_length_a                   14.670646
_cell_length_b                   10.616384
_cell_length_c                   13.915912
_cell_volume                     1222.341
_cod_data_source_file            23HTP_racemic.cif
_cod_data_source_block           23HTP_R_9
_cod_original_sg_symbol_H-M      'P 2_1/c'
_cod_struct_determination_method theoretical
_cod_database_code               7200018
Predicting spontaneous racemate resolution using recent developments in crystal structure prediction
Kendrick, John; Gourlay, Matthew D.; Neumann, Marcus A.; Leusen, Frank J. J.; CrystEngComm 11 (2009) 2391–2399; doi:10.1039/b909038j

data_7200019
_publ_section_title
;
 Predicting spontaneous racemate resolution using recent developments in
 crystal structure prediction
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2391
_journal_page_last               2399
_journal_paper_doi               10.1039/b909038j
_journal_volume                  11
_journal_year                    2009
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 69.997688
_cell_angle_gamma                90.000000
_cell_length_a                   7.983256
_cell_length_b                   20.077827
_cell_length_c                   8.022483
_cell_volume                     1208.328
_cod_data_source_file            23HTP_racemic.cif
_cod_data_source_block           23HTP_R_10
_cod_original_sg_symbol_H-M      'P 2_1/c'
_cod_struct_determination_method theoretical
_cod_database_code               7200019
Predicting spontaneous racemate resolution using recent developments in crystal structure prediction
Kendrick, John; Gourlay, Matthew D.; Neumann, Marcus A.; Leusen, Frank J. J.; CrystEngComm 11 (2009) 2391–2399; doi:10.1039/b909038j

data_7200020
_publ_section_title
;
 Predicting spontaneous racemate resolution using recent developments in
 crystal structure prediction
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2391
_journal_page_last               2399
_journal_paper_doi               10.1039/b909038j
_journal_volume                  11
_journal_year                    2009
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 154.729181
_cell_angle_gamma                90.000000
_cell_length_a                   20.737609
_cell_length_b                   9.165158
_cell_length_c                   14.909582
_cell_volume                     1209.728
_cod_data_source_file            23HTP_racemic.cif
_cod_data_source_block           23HTP_R_11
_cod_original_sg_symbol_H-M      'P 2_1/c'
_cod_struct_determination_method theoretical
_cod_database_code               7200020
Predicting spontaneous racemate resolution using recent developments in crystal structure prediction
Kendrick, John; Gourlay, Matthew D.; Neumann, Marcus A.; Leusen, Frank J. J.; CrystEngComm 11 (2009) 2391–2399; doi:10.1039/b909038j

data_7200021
_publ_section_title
;
 Predicting spontaneous racemate resolution using recent developments in
 crystal structure prediction
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2391
_journal_page_last               2399
_journal_paper_doi               10.1039/b909038j
_journal_volume                  11
_journal_year                    2009
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 31.789000
_cell_angle_gamma                90.000000
_cell_length_a                   7.428599
_cell_length_b                   19.527155
_cell_length_c                   15.628576
_cell_volume                     1194.277
_cod_data_source_file            23HTP_racemic.cif
_cod_data_source_block           23HTP_R_12
_cod_original_sg_symbol_H-M      'P 2_1/c'
_cod_struct_determination_method theoretical
_cod_database_code               7200021
Predicting spontaneous racemate resolution using recent developments in crystal structure prediction
Kendrick, John; Gourlay, Matthew D.; Neumann, Marcus A.; Leusen, Frank J. J.; CrystEngComm 11 (2009) 2391–2399; doi:10.1039/b909038j

data_7200022
_publ_section_title
;
 Predicting spontaneous racemate resolution using recent developments in
 crystal structure prediction
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2391
_journal_page_last               2399
_journal_paper_doi               10.1039/b909038j
_journal_volume                  11
_journal_year                    2009
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 124.211332
_cell_angle_gamma                90.000000
_cell_length_a                   8.807011
_cell_length_b                   11.931068
_cell_length_c                   13.447704
_cell_volume                     1168.545
_cod_data_source_file            23HTP_racemic.cif
_cod_data_source_block           23HTP_R_13
_cod_original_sg_symbol_H-M      'P 2_1/c'
_cod_struct_determination_method theoretical
_cod_database_code               7200022
Predicting spontaneous racemate resolution using recent developments in crystal structure prediction
Kendrick, John; Gourlay, Matthew D.; Neumann, Marcus A.; Leusen, Frank J. J.; CrystEngComm 11 (2009) 2391–2399; doi:10.1039/b909038j

data_7200023
_publ_section_title
;
 Predicting spontaneous racemate resolution using recent developments in
 crystal structure prediction
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2391
_journal_page_last               2399
_journal_paper_doi               10.1039/b909038j
_journal_volume                  11
_journal_year                    2009
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_length_a                   13.986913
_cell_length_b                   8.204804
_cell_length_c                   10.492242
_cell_volume                     1204.088
_cod_data_source_file            24HTP_enantiopure.cif
_cod_data_source_block           24HTP_E_1
_cod_original_sg_symbol_H-M      'P 2_1 2_1 2_1'
_cod_struct_determination_method theoretical
_cod_database_code               7200023
Predicting spontaneous racemate resolution using recent developments in crystal structure prediction
Kendrick, John; Gourlay, Matthew D.; Neumann, Marcus A.; Leusen, Frank J. J.; CrystEngComm 11 (2009) 2391–2399; doi:10.1039/b909038j

data_7200024
_publ_section_title
;
 Predicting spontaneous racemate resolution using recent developments in
 crystal structure prediction
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2391
_journal_page_last               2399
_journal_paper_doi               10.1039/b909038j
_journal_volume                  11
_journal_year                    2009
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_length_a                   13.293990
_cell_length_b                   10.622643
_cell_length_c                   8.485083
_cell_volume                     1198.241
_cod_data_source_file            24HTP_enantiopure.cif
_cod_data_source_block           24HTP_E_2
_cod_original_sg_symbol_H-M      'P 2_1 2_1 2_1'
_cod_struct_determination_method theoretical
_cod_database_code               7200024
Predicting spontaneous racemate resolution using recent developments in crystal structure prediction
Kendrick, John; Gourlay, Matthew D.; Neumann, Marcus A.; Leusen, Frank J. J.; CrystEngComm 11 (2009) 2391–2399; doi:10.1039/b909038j

data_7200025
_publ_section_title
;
 Predicting spontaneous racemate resolution using recent developments in
 crystal structure prediction
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2391
_journal_page_last               2399
_journal_paper_doi               10.1039/b909038j
_journal_volume                  11
_journal_year                    2009
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 76.572751
_cell_angle_gamma                90.000000
_cell_length_a                   8.446829
_cell_length_b                   9.941493
_cell_length_c                   7.366288
_cell_volume                     601.669
_cod_data_source_file            24HTP_enantiopure.cif
_cod_data_source_block           24HTP_E_3
_cod_original_sg_symbol_H-M      'P 2_1'
_cod_struct_determination_method theoretical
_cod_database_code               7200025