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_7200111
_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                   17.173174
_cell_length_b                   5.310589
_cell_length_c                   5.751422
_cell_volume                     524.528
_cod_data_source_file            5HMO_enantiopure.cif
_cod_data_source_block           5HMO_E_19
_cod_original_sg_symbol_H-M      'P 2_1 2_1 2_1'
_cod_struct_determination_method theoretical
_cod_database_code               7200111
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_7200112
_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                 105.663154
_cell_angle_gamma                90.000000
_cell_length_a                   7.593325
_cell_length_b                   7.712638
_cell_length_c                   4.803786
_cell_volume                     270.885
_cod_data_source_file            5HMO_enantiopure.cif
_cod_data_source_block           5HMO_E_20
_cod_original_sg_symbol_H-M      'P 2_1'
_cod_struct_determination_method theoretical
_cod_database_code               7200112
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_7200113
_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                   23.773493
_cell_length_b                   4.898835
_cell_length_c                   4.516414
_cell_volume                     525.993
_cod_data_source_file            5HMO_enantiopure.cif
_cod_data_source_block           5HMO_E_21
_cod_original_sg_symbol_H-M      'P 2_1 2_1 2_1'
_cod_struct_determination_method theoretical
_cod_database_code               7200113
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_7200114
_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                 105.707683
_cell_angle_gamma                90.000000
_cell_length_a                   5.738570
_cell_length_b                   7.709670
_cell_length_c                   6.107535
_cell_volume                     260.122
_cod_data_source_file            5HMO_enantiopure.cif
_cod_data_source_block           5HMO_E_22
_cod_original_sg_symbol_H-M      'P 2_1'
_cod_struct_determination_method theoretical
_cod_database_code               7200114
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_7200115
_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           5
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 38.308917
_cell_angle_gamma                90.000000
_cell_length_a                   11.271103
_cell_length_b                   6.654197
_cell_length_c                   12.216309
_cell_volume                     567.969
_cod_data_source_file            5HMO_enantiopure.cif
_cod_data_source_block           5HMO_E_23
_cod_original_sg_symbol_H-M      'C 2'
_cod_struct_determination_method theoretical
_cod_database_code               7200115
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_7200116
_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                   11.974618
_cell_length_b                   4.686030
_cell_length_c                   9.662723
_cell_volume                     542.208
_cod_data_source_file            5HMO_enantiopure.cif
_cod_data_source_block           5HMO_E_24
_cod_original_sg_symbol_H-M      'P 2_1 2_1 2_1'
_cod_struct_determination_method theoretical
_cod_database_code               7200116
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_7200117
_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                   5.924116
_cell_length_b                   7.838258
_cell_length_c                   11.831688
_cell_volume                     549.401
_cod_data_source_file            5HMO_enantiopure.cif
_cod_data_source_block           5HMO_E_25
_cod_original_sg_symbol_H-M      'P 2_1 2_1 2_1'
_cod_struct_determination_method theoretical
_cod_database_code               7200117
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_7200118
_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                 162.368372
_cell_angle_gamma                90.000000
_cell_length_a                   13.507585
_cell_length_b                   7.065213
_cell_length_c                   18.303988
_cell_volume                     529.105
_cod_data_source_file            5HMO_racemic.cif
_cod_data_source_block           5HMO_R_1
_cod_original_sg_symbol_H-M      'P 2_1/c'
_cod_struct_determination_method theoretical
_cod_database_code               7200118
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_7200119
_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                 163.762321
_cell_angle_gamma                90.000000
_cell_length_a                   16.356279
_cell_length_b                   10.607081
_cell_length_c                   10.649009
_cell_volume                     516.609
_cod_data_source_file            5HMO_racemic.cif
_cod_data_source_block           5HMO_R_2
_cod_original_sg_symbol_H-M      'P 2_1/c'
_cod_struct_determination_method theoretical
_cod_database_code               7200119
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_7200120
_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           9
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 86.225060
_cell_angle_gamma                90.000000
_cell_length_a                   5.529090
_cell_length_b                   11.307648
_cell_length_c                   8.921700
_cell_volume                     556.583
_cod_data_source_file            5HMO_racemic.cif
_cod_data_source_block           5HMO_R_3
_cod_original_sg_symbol_H-M      'C c'
_cod_struct_determination_method theoretical
_cod_database_code               7200120
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_7200121
_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                 126.987539
_cell_angle_gamma                90.000000
_cell_length_a                   17.532357
_cell_length_b                   7.041006
_cell_length_c                   11.025374
_cell_volume                     1087.147
_cod_data_source_file            5HMO_racemic.cif
_cod_data_source_block           5HMO_R_4
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_struct_determination_method theoretical
_cod_database_code               7200121
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_7200122
_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                   9.079643
_cell_length_b                   10.744368
_cell_length_c                   10.742898
_cell_volume                     1048.024
_cod_data_source_file            5HMO_racemic.cif
_cod_data_source_block           5HMO_R_5
_cod_struct_determination_method theoretical
_cod_database_code               7200122
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_7200123
_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                 52.071195
_cell_angle_gamma                90.000000
_cell_length_a                   8.741073
_cell_length_b                   7.006756
_cell_length_c                   11.177035
_cell_volume                     539.960
_cod_data_source_file            5HMO_racemic.cif
_cod_data_source_block           5HMO_R_6
_cod_original_sg_symbol_H-M      'P 2_1/c'
_cod_struct_determination_method theoretical
_cod_database_code               7200123
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_7200124
_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                 132.063308
_cell_angle_gamma                90.000000
_cell_length_a                   4.856964
_cell_length_b                   16.201942
_cell_length_c                   9.472201
_cell_volume                     553.380
_cod_data_source_file            5HMO_racemic.cif
_cod_data_source_block           5HMO_R_7
_cod_original_sg_symbol_H-M      'P 2_1/c'
_cod_struct_determination_method theoretical
_cod_database_code               7200124
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_7200125
_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                 115.601452
_cell_angle_gamma                90.000000
_cell_length_a                   4.860106
_cell_length_b                   16.202530
_cell_length_c                   7.795052
_cell_volume                     553.564
_cod_data_source_file            5HMO_racemic.cif
_cod_data_source_block           5HMO_R_8
_cod_original_sg_symbol_H-M      'P 2_1/c'
_cod_struct_determination_method theoretical
_cod_database_code               7200125
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_7200126
_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                 94.658704
_cell_angle_gamma                90.000000
_cell_length_a                   4.725070
_cell_length_b                   10.136261
_cell_length_c                   11.638931
_cell_volume                     555.600
_cod_data_source_file            5HMO_racemic.cif
_cod_data_source_block           5HMO_R_9
_cod_original_sg_symbol_H-M      'P 2_1/c'
_cod_struct_determination_method theoretical
_cod_database_code               7200126
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_7200127
_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           29
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      29
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_length_a                   8.860914
_cell_length_b                   4.666224
_cell_length_c                   12.411416
_cell_volume                     513.175
_cod_data_source_file            5HMO_racemic.cif
_cod_data_source_block           5HMO_R_10
_cod_original_sg_symbol_H-M      'P c a 2_1'
_cod_struct_determination_method theoretical
_cod_database_code               7200127