LMucko/crystallography-open-database huggingface dataset:
Synthesis and crystal structure of layered silicate PLS-3 and PLS-4 as a topotactic zeolite precursor
Ikeda, Takuji; Kayamori, Syunsuke; Mizukami, Fujio; Journal of Materials Chemistry 19 (2009) 5518–; doi:10.1039/b905415d

data_7201135
_publ_section_title
;
 Synthesis and crystal structure of layered silicate PLS-3 and PLS-4 as
 a topotactic zeolite precursor
;
_journal_issue                   31
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              5518
_journal_paper_doi               10.1039/b905415d
_journal_volume                  19
_journal_year                    2009
_space_group_IT_number           58
_symmetry_Int_Tables_number      58
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   13.9873(13)
_cell_length_b                   7.41528(52)
_cell_length_c                   23.3232(54)
_cell_volume                     2419.1(6)
_pd_phase_name                   PLS-3'
_cod_data_source_file            b905415d.txt
_cod_data_source_block           VESTA_phase_1
_cod_database_code               7201135
Synthesis and crystal structure of layered silicate PLS-3 and PLS-4 as a topotactic zeolite precursor
Ikeda, Takuji; Kayamori, Syunsuke; Mizukami, Fujio; Journal of Materials Chemistry 19 (2009) 5518–; doi:10.1039/b905415d

data_7201136
_publ_section_title
;
 Synthesis and crystal structure of layered silicate PLS-3 and PLS-4 as
 a topotactic zeolite precursor
;
_journal_issue                   31
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              5518
_journal_paper_doi               10.1039/b905415d
_journal_volume                  19
_journal_year                    2009
_space_group_IT_number           14
_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
_cell_angle_beta                 89.804(16)
_cell_angle_gamma                90
_cell_length_a                   13.9766(18)
_cell_length_b                   7.37483(72)
_cell_length_c                   22.1964(45)
_cell_volume                     2287.9(6)
_pd_phase_name                   PLS-4'
_cod_data_source_file            b905415d.txt
_cod_data_source_block           VESTA_phase_2
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               7201136
Predicting microporous crystalline polyimides
Trewin, Abbie; Cooper, Andrew I.; CrystEngComm 11 (2009) 1819–; doi:10.1039/b906280g

data_7201214
_publ_section_title
;
 Predicting microporous crystalline polyimides
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1819
_journal_paper_doi               10.1039/b906280g
_journal_volume                  11
_journal_year                    2009
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_date             2009-05-01
_audit_creation_method           'Materials Studio'
_cell_angle_alpha                78.5556
_cell_angle_beta                 102.5961
_cell_angle_gamma                102.5868
_cell_length_a                   12.5204
_cell_length_b                   4.7601
_cell_length_c                   4.7547
_cell_volume                     266.497
_cod_data_source_file            b906280g.txt
_cod_data_source_block           A1-
_cod_original_sg_symbol_H-M      P1
_cod_struct_determination_method theoretical
_cod_database_code               7201214
Predicting microporous crystalline polyimides
Trewin, Abbie; Cooper, Andrew I.; CrystEngComm 11 (2009) 1819–; doi:10.1039/b906280g

data_7201215
_publ_section_title
;
 Predicting microporous crystalline polyimides
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1819
_journal_paper_doi               10.1039/b906280g
_journal_volume                  11
_journal_year                    2009
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_date             2009-05-01
_audit_creation_method           'Materials Studio'
_cell_angle_alpha                87.0703
_cell_angle_beta                 130.3303
_cell_angle_gamma                82.1878
_cell_length_a                   10.4185
_cell_length_b                   4.8483
_cell_length_c                   6.2025
_cell_volume                     232.574
_cod_data_source_file            b906280g.txt
_cod_data_source_block           A2-
_cod_original_sg_symbol_H-M      P1
_cod_struct_determination_method theoretical
_cod_database_code               7201215
Predicting microporous crystalline polyimides
Trewin, Abbie; Cooper, Andrew I.; CrystEngComm 11 (2009) 1819–; doi:10.1039/b906280g

data_7201216
_publ_section_title
;
 Predicting microporous crystalline polyimides
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1819
_journal_paper_doi               10.1039/b906280g
_journal_volume                  11
_journal_year                    2009
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_date             2009-05-01
_audit_creation_method           'Materials Studio'
_cell_angle_alpha                92.4617
_cell_angle_beta                 87.5382
_cell_angle_gamma                59.8938
_cell_length_a                   21.2501
_cell_length_b                   21.2501
_cell_length_c                   3.9440
_cell_volume                     1535.006
_cod_data_source_file            b906280g.txt
_cod_data_source_block           A3-
_cod_original_sg_symbol_H-M      P1
_cod_struct_determination_method theoretical
_cod_database_code               7201216
Predicting microporous crystalline polyimides
Trewin, Abbie; Cooper, Andrew I.; CrystEngComm 11 (2009) 1819–; doi:10.1039/b906280g

data_7201217
_publ_section_title
;
 Predicting microporous crystalline polyimides
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1819
_journal_paper_doi               10.1039/b906280g
_journal_volume                  11
_journal_year                    2009
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_date             2009-05-01
_audit_creation_method           'Materials Studio'
_cell_angle_alpha                84.3146
_cell_angle_beta                 95.6958
_cell_angle_gamma                89.7794
_cell_length_a                   21.4562
_cell_length_b                   21.4568
_cell_length_c                   4.3095
_cell_volume                     1964.319
_cod_data_source_file            b906280g.txt
_cod_data_source_block           A4-
_cod_original_sg_symbol_H-M      P1
_cod_struct_determination_method theoretical
_cod_database_code               7201217
Predicting microporous crystalline polyimides
Trewin, Abbie; Cooper, Andrew I.; CrystEngComm 11 (2009) 1819–; doi:10.1039/b906280g

data_7201218
_publ_section_title
;
 Predicting microporous crystalline polyimides
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1819
_journal_paper_doi               10.1039/b906280g
_journal_volume                  11
_journal_year                    2009
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_date             2009-05-01
_audit_creation_method           'Materials Studio'
_cell_angle_alpha                89.8870
_cell_angle_beta                 90.1647
_cell_angle_gamma                90.1100
_cell_length_a                   41.4552
_cell_length_b                   42.4335
_cell_length_c                   42.5491
_cell_volume                     74847.072
_cod_data_source_file            b906280g.txt
_cod_data_source_block           A5-
_cod_original_sg_symbol_H-M      P1
_cod_struct_determination_method theoretical
_cod_database_code               7201218
Predicting microporous crystalline polyimides
Trewin, Abbie; Cooper, Andrew I.; CrystEngComm 11 (2009) 1819–; doi:10.1039/b906280g

data_7201219
_publ_section_title
;
 Predicting microporous crystalline polyimides
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1819
_journal_paper_doi               10.1039/b906280g
_journal_volume                  11
_journal_year                    2009
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_date             2009-05-01
_audit_creation_method           'Materials Studio'
_cell_angle_alpha                103.9470
_cell_angle_beta                 132.9790
_cell_angle_gamma                95.5290
_cell_length_a                   17.0609
_cell_length_b                   3.7577
_cell_length_c                   10.6476
_cell_volume                     450.839
_cod_data_source_file            b906280g.txt
_cod_data_source_block           B1-
_cod_original_sg_symbol_H-M      P1
_cod_struct_determination_method theoretical
_cod_database_code               7201219
Predicting microporous crystalline polyimides
Trewin, Abbie; Cooper, Andrew I.; CrystEngComm 11 (2009) 1819–; doi:10.1039/b906280g

data_7201220
_publ_section_title
;
 Predicting microporous crystalline polyimides
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1819
_journal_paper_doi               10.1039/b906280g
_journal_volume                  11
_journal_year                    2009
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_date             2009-05-01
_audit_creation_method           'Materials Studio'
_cell_angle_alpha                109.3768
_cell_angle_beta                 145.2445
_cell_angle_gamma                85.4458
_cell_length_a                   15.0342
_cell_length_b                   4.4868
_cell_length_c                   12.0636
_cell_volume                     408.415
_cod_data_source_file            b906280g.txt
_cod_data_source_block           B2-
_cod_original_sg_symbol_H-M      P1
_cod_struct_determination_method theoretical
_cod_database_code               7201220
Predicting microporous crystalline polyimides
Trewin, Abbie; Cooper, Andrew I.; CrystEngComm 11 (2009) 1819–; doi:10.1039/b906280g

data_7201221
_publ_section_title
;
 Predicting microporous crystalline polyimides
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1819
_journal_paper_doi               10.1039/b906280g
_journal_volume                  11
_journal_year                    2009
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_date             2009-05-01
_audit_creation_method           'Materials Studio'
_cell_angle_alpha                93.6455
_cell_angle_beta                 86.3507
_cell_angle_gamma                60.0157
_cell_length_a                   29.4253
_cell_length_b                   29.4247
_cell_length_c                   3.7439
_cell_volume                     2784.930
_cod_data_source_file            b906280g.txt
_cod_data_source_block           B3-
_cod_original_sg_symbol_H-M      P1
_cod_struct_determination_method theoretical
_cod_database_code               7201221
Predicting microporous crystalline polyimides
Trewin, Abbie; Cooper, Andrew I.; CrystEngComm 11 (2009) 1819–; doi:10.1039/b906280g

data_7201222
_publ_section_title
;
 Predicting microporous crystalline polyimides
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1819
_journal_paper_doi               10.1039/b906280g
_journal_volume                  11
_journal_year                    2009
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_date             2009-05-01
_audit_creation_method           'Materials Studio'
_cell_angle_alpha                90.8549
_cell_angle_beta                 109.0271
_cell_angle_gamma                90.6172
_cell_length_a                   30.1989
_cell_length_b                   25.0099
_cell_length_c                   4.4887
_cell_volume                     3204.167
_cod_data_source_file            b906280g.txt
_cod_data_source_block           B4-
_cod_original_sg_symbol_H-M      P1
_cod_struct_determination_method theoretical
_cod_database_code               7201222
Predicting microporous crystalline polyimides
Trewin, Abbie; Cooper, Andrew I.; CrystEngComm 11 (2009) 1819–; doi:10.1039/b906280g

data_7201223
_publ_section_title
;
 Predicting microporous crystalline polyimides
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1819
_journal_paper_doi               10.1039/b906280g
_journal_volume                  11
_journal_year                    2009
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_date             2009-05-01
_audit_creation_method           'Materials Studio'
_cell_angle_alpha                89.5786
_cell_angle_beta                 90.3885
_cell_angle_gamma                90.0051
_cell_length_a                   50.7682
_cell_length_b                   54.9280
_cell_length_c                   52.6523
_cell_volume                     146818.630
_cod_data_source_file            b906280g.txt
_cod_data_source_block           B5-
_cod_original_sg_symbol_H-M      P1
_cod_struct_determination_method theoretical
_cod_database_code               7201223
Predicting microporous crystalline polyimides
Trewin, Abbie; Cooper, Andrew I.; CrystEngComm 11 (2009) 1819–; doi:10.1039/b906280g

data_7201224
_publ_section_title
;
 Predicting microporous crystalline polyimides
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1819
_journal_paper_doi               10.1039/b906280g
_journal_volume                  11
_journal_year                    2009
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_date             2009-05-01
_audit_creation_method           'Materials Studio'
_cell_angle_alpha                97.4945
_cell_angle_beta                 133.9561
_cell_angle_gamma                60.0349
_cell_length_a                   21.5039
_cell_length_b                   21.3703
_cell_length_c                   4.9438
_cell_volume                     1328.950
_cod_data_source_file            b906280g.txt
_cod_data_source_block           C1-
_cod_original_sg_symbol_H-M      P1
_cod_struct_determination_method theoretical
_cod_database_code               7201224
Predicting microporous crystalline polyimides
Trewin, Abbie; Cooper, Andrew I.; CrystEngComm 11 (2009) 1819–; doi:10.1039/b906280g

data_7201225
_publ_section_title
;
 Predicting microporous crystalline polyimides
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1819
_journal_paper_doi               10.1039/b906280g
_journal_volume                  11
_journal_year                    2009
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_date             2009-05-01
_audit_creation_method           'Materials Studio'
_cell_angle_alpha                77.3956
_cell_angle_beta                 60.2616
_cell_angle_gamma                57.8124
_cell_length_a                   17.7950
_cell_length_b                   14.0367
_cell_length_c                   5.2966
_cell_volume                     970.298
_cod_data_source_file            b906280g.txt
_cod_data_source_block           C2-
_cod_original_sg_symbol_H-M      P1
_cod_struct_determination_method theoretical
_cod_database_code               7201225
Predicting microporous crystalline polyimides
Trewin, Abbie; Cooper, Andrew I.; CrystEngComm 11 (2009) 1819–; doi:10.1039/b906280g

data_7201226
_publ_section_title
;
 Predicting microporous crystalline polyimides
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1819
_journal_paper_doi               10.1039/b906280g
_journal_volume                  11
_journal_year                    2009
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_date             2009-05-01
_audit_creation_method           'Materials Studio'
_cell_angle_alpha                90.0038
_cell_angle_beta                 141.8286
_cell_angle_gamma                59.9999
_cell_length_a                   10.8357
_cell_length_b                   10.8356
_cell_length_c                   6.8906
_cell_volume                     293.931
_cod_data_source_file            b906280g.txt
_cod_data_source_block           C3-
_cod_original_sg_symbol_H-M      P1
_cod_struct_determination_method theoretical
_cod_database_code               7201226
Predicting microporous crystalline polyimides
Trewin, Abbie; Cooper, Andrew I.; CrystEngComm 11 (2009) 1819–; doi:10.1039/b906280g

data_7201227
_publ_section_title
;
 Predicting microporous crystalline polyimides
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1819
_journal_paper_doi               10.1039/b906280g
_journal_volume                  11
_journal_year                    2009
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_date             2009-05-01
_audit_creation_method           'Materials Studio'
_cell_angle_alpha                89.9999
_cell_angle_beta                 90.0000
_cell_angle_gamma                89.9998
_cell_length_a                   21.2902
_cell_length_b                   21.2902
_cell_length_c                   21.2902
_cell_volume                     9650.265
_cod_data_source_file            b906280g.txt
_cod_data_source_block           C4-
_cod_original_sg_symbol_H-M      P1
_cod_struct_determination_method theoretical
_cod_database_code               7201227
Predicting microporous crystalline polyimides
Trewin, Abbie; Cooper, Andrew I.; CrystEngComm 11 (2009) 1819–; doi:10.1039/b906280g

data_7201228
_publ_section_title
;
 Predicting microporous crystalline polyimides
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1819
_journal_paper_doi               10.1039/b906280g
_journal_volume                  11
_journal_year                    2009
_space_group_IT_number           220
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      220
_symmetry_space_group_name_Hall  'I -4bd 2c 3'
_symmetry_space_group_name_H-M   'I -4 3 d'
_audit_creation_date             2009-05-01
_audit_creation_method           'Materials Studio'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_length_a                   33.8338
_cell_length_b                   33.8338
_cell_length_c                   33.8338
_cell_volume                     38730.431
_cod_data_source_file            b906280g.txt
_cod_data_source_block           C5-ctn-
_cod_original_sg_symbol_H-M      I-43D
_cod_struct_determination_method theoretical
_cod_database_code               7201228
A new phase in the decomposition of Mg(BH4)2: first-principles simulated annealing
van Setten, M. J.; Lohstroh, W.; Fichtner, M.; Journal of Materials Chemistry 19 (2009) 7081–; doi:10.1039/b908821k

data_7201318
_publ_section_title
;
 A new phase in the decomposition of Mg(BH4)2: first-principles
 simulated annealing
;
_journal_issue                   38
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              7081
_journal_paper_doi               10.1039/b908821k
_journal_volume                  19
_journal_year                    2009
_space_group_IT_number           1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                90(1)
_cell_angle_beta                 90.4470702273688(1)
_cell_angle_gamma                90(1)
_cell_length_a                   8.18356293026943(1)
_cell_length_b                   8.19847092315797(1)
_cell_length_c                   10.0119364618252(1)
_cell_volume                     671.707428021218(7)
_cod_data_source_file            b908821k-1of1.cif
_cod_data_source_block           global
_cod_database_code               7201318
_cod_struct_determination_method theoretical
A new phase in the decomposition of Mg(BH4)2: first-principles simulated annealing
van Setten, M. J.; Lohstroh, W.; Fichtner, M.; Journal of Materials Chemistry 19 (2009) 7081–; doi:10.1039/b908821k

data_7201319
_publ_section_title
;
 A new phase in the decomposition of Mg(BH4)2: first-principles
 simulated annealing
;
_journal_issue                   38
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              7081
_journal_paper_doi               10.1039/b908821k
_journal_volume                  19
_journal_year                    2009
_space_group_IT_number           1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                90(1)
_cell_angle_beta                 90.920274814591(1)
_cell_angle_gamma                90(1)
_cell_length_a                   8.09343282437363(1)
_cell_length_b                   8.18062472224761(1)
_cell_length_c                   10.3145651551054(1)
_cell_volume                     682.832427973844(7)
_cod_data_source_file            b908821k-2of1.cif
_cod_data_source_block           global
_cod_database_code               7201319
_cod_struct_determination_method theoretical