LMucko/crystallography-open-database huggingface dataset:
Powder Crystallography by Combined Crystal Structure Prediction and High-Resolution 1H Solid-State NMR Spectroscopy
Elodie Salager; Graeme M. Day; Robin S. Stein; Chris J. Pickard; Bénédicte Elena; Lyndon Emsley; Journal of the American Chemical Society 132 (2010) 2564–2566; doi:10.1021/ja909449k

data_4101958
_publ_section_title
;
 Powder Crystallography by Combined Crystal Structure Prediction and
 High-Resolution 1H Solid-State NMR Spectroscopy
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2564
_journal_page_last               2566
_journal_paper_doi               10.1021/ja909449k
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C10 H14 O'
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                120.00000
_cell_formula_units_Z            18
_cell_length_a                   23.401500
_cell_length_b                   23.401500
_cell_length_c                   9.216600
_cell_volume                     4371.080
_cod_data_source_file            ja909449k_si_002_06.cif
_cod_data_source_block           spacegroup_148_frame_5
_cod_depositor_comments
;
 Removing duplicate loop entries from the _atom_type loop.

 Antanas Vaitkus,
 2018-07-07
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4101958
Powder Crystallography by Combined Crystal Structure Prediction and High-Resolution 1H Solid-State NMR Spectroscopy
Elodie Salager; Graeme M. Day; Robin S. Stein; Chris J. Pickard; Bénédicte Elena; Lyndon Emsley; Journal of the American Chemical Society 132 (2010) 2564–2566; doi:10.1021/ja909449k

data_4101959
_publ_section_title
;
 Powder Crystallography by Combined Crystal Structure Prediction and
 High-Resolution 1H Solid-State NMR Spectroscopy
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2564
_journal_page_last               2566
_journal_paper_doi               10.1021/ja909449k
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C10 H14 O'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 109.468800
_cell_angle_gamma                90.000000
_cell_formula_units_Z            4
_cell_length_a                   17.146100
_cell_length_b                   5.028400
_cell_length_c                   11.020200
_cell_volume                     895.808
_cod_data_source_file            ja909449k_si_002_07.cif
_cod_data_source_block           spacegroup_14_frame_2
_cod_depositor_comments
;
 Removing duplicate loop entries from the _atom_type loop.

 Antanas Vaitkus,
 2018-07-07
;
_cod_database_code               4101959
Powder Crystallography by Combined Crystal Structure Prediction and High-Resolution 1H Solid-State NMR Spectroscopy
Elodie Salager; Graeme M. Day; Robin S. Stein; Chris J. Pickard; Bénédicte Elena; Lyndon Emsley; Journal of the American Chemical Society 132 (2010) 2564–2566; doi:10.1021/ja909449k

data_4101960
_publ_section_title
;
 Powder Crystallography by Combined Crystal Structure Prediction and
 High-Resolution 1H Solid-State NMR Spectroscopy
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2564
_journal_page_last               2566
_journal_paper_doi               10.1021/ja909449k
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C10 H14 O'
_space_group_IT_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_formula_units_Z            4
_cell_length_a                   4.536200
_cell_length_b                   12.228600
_cell_length_c                   16.291500
_cell_volume                     903.712
_cod_data_source_file            ja909449k_si_002_08.cif
_cod_data_source_block           spacegroup_19_frame_3
_cod_depositor_comments
;
 Removing duplicate loop entries from the _atom_type loop.

 Antanas Vaitkus,
 2018-07-07
;
_cod_database_code               4101960
Powder Crystallography by Combined Crystal Structure Prediction and High-Resolution 1H Solid-State NMR Spectroscopy
Elodie Salager; Graeme M. Day; Robin S. Stein; Chris J. Pickard; Bénédicte Elena; Lyndon Emsley; Journal of the American Chemical Society 132 (2010) 2564–2566; doi:10.1021/ja909449k

data_4101961
_publ_section_title
;
 Powder Crystallography by Combined Crystal Structure Prediction and
 High-Resolution 1H Solid-State NMR Spectroscopy
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2564
_journal_page_last               2566
_journal_paper_doi               10.1021/ja909449k
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C10 H14 O'
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                120.00000
_cell_formula_units_Z            18
_cell_length_a                   22.715900
_cell_length_b                   22.715900
_cell_length_c                   9.206900
_cell_volume                     4114.376
_cod_data_source_file            ja909449k_si_002_09.cif
_cod_data_source_block           spacegroup_148_frame_6
_cod_depositor_comments
;
 Removing duplicate loop entries from the _atom_type loop.

 Antanas Vaitkus,
 2018-07-07
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4101961
Powder Crystallography by Combined Crystal Structure Prediction and High-Resolution 1H Solid-State NMR Spectroscopy
Elodie Salager; Graeme M. Day; Robin S. Stein; Chris J. Pickard; Bénédicte Elena; Lyndon Emsley; Journal of the American Chemical Society 132 (2010) 2564–2566; doi:10.1021/ja909449k

data_4101962
_publ_section_title
;
 Powder Crystallography by Combined Crystal Structure Prediction and
 High-Resolution 1H Solid-State NMR Spectroscopy
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2564
_journal_page_last               2566
_journal_paper_doi               10.1021/ja909449k
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C10 H14 O'
_space_group_IT_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_formula_units_Z            4
_cell_length_a                   23.201500
_cell_length_b                   8.619800
_cell_length_c                   4.544400
_cell_volume                     908.845
_cod_data_source_file            ja909449k_si_002_11.cif
_cod_data_source_block           spacegroup_19_frame_4
_cod_depositor_comments
;
 Removing duplicate loop entries from the _atom_type loop.

 Antanas Vaitkus,
 2018-07-07
;
_cod_database_code               4101962
Powder Crystallography by Combined Crystal Structure Prediction and High-Resolution 1H Solid-State NMR Spectroscopy
Elodie Salager; Graeme M. Day; Robin S. Stein; Chris J. Pickard; Bénédicte Elena; Lyndon Emsley; Journal of the American Chemical Society 132 (2010) 2564–2566; doi:10.1021/ja909449k

data_4101963
_publ_section_title
;
 Powder Crystallography by Combined Crystal Structure Prediction and
 High-Resolution 1H Solid-State NMR Spectroscopy
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2564
_journal_page_last               2566
_journal_paper_doi               10.1021/ja909449k
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C10 H14 O'
_space_group_IT_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_formula_units_Z            4
_cell_length_a                   12.120300
_cell_length_b                   16.158400
_cell_length_c                   4.636500
_cell_volume                     908.034
_cod_data_source_file            ja909449k_si_002_12.cif
_cod_data_source_block           spacegroup_19_frame_5
_cod_depositor_comments
;
 Removing duplicate loop entries from the _atom_type loop.

 Antanas Vaitkus,
 2018-07-07
;
_cod_database_code               4101963
Powder Crystallography by Combined Crystal Structure Prediction and High-Resolution 1H Solid-State NMR Spectroscopy
Elodie Salager; Graeme M. Day; Robin S. Stein; Chris J. Pickard; Bénédicte Elena; Lyndon Emsley; Journal of the American Chemical Society 132 (2010) 2564–2566; doi:10.1021/ja909449k

data_4101964
_publ_section_title
;
 Powder Crystallography by Combined Crystal Structure Prediction and
 High-Resolution 1H Solid-State NMR Spectroscopy
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2564
_journal_page_last               2566
_journal_paper_doi               10.1021/ja909449k
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C10 H14 O'
_space_group_IT_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                 69.683701
_cell_angle_gamma                90.000000
_cell_formula_units_Z            8
_cell_length_a                   17.829100
_cell_length_b                   4.589400
_cell_length_c                   24.094200
_cell_volume                     1848.858
_cod_data_source_file            ja909449k_si_002_14.cif
_cod_data_source_block           spacegroup_15_frame_6
_cod_depositor_comments
;
 Removing duplicate loop entries from the _atom_type loop.

 Antanas Vaitkus,
 2018-07-07
;
_cod_database_code               4101964
Powder Crystallography by Combined Crystal Structure Prediction and High-Resolution 1H Solid-State NMR Spectroscopy
Elodie Salager; Graeme M. Day; Robin S. Stein; Chris J. Pickard; Bénédicte Elena; Lyndon Emsley; Journal of the American Chemical Society 132 (2010) 2564–2566; doi:10.1021/ja909449k

data_4101965
_publ_section_title
;
 Powder Crystallography by Combined Crystal Structure Prediction and
 High-Resolution 1H Solid-State NMR Spectroscopy
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2564
_journal_page_last               2566
_journal_paper_doi               10.1021/ja909449k
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C10 H14 O'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 109.939401
_cell_angle_gamma                90.000000
_cell_formula_units_Z            4
_cell_length_a                   17.195700
_cell_length_b                   4.640300
_cell_length_c                   12.030000
_cell_volume                     902.369
_cod_data_source_file            ja909449k_si_002_15.cif
_cod_data_source_block           spacegroup_14_frame_7
_cod_depositor_comments
;
 Removing duplicate loop entries from the _atom_type loop.

 Antanas Vaitkus,
 2018-07-07
;
_cod_database_code               4101965
Powder Crystallography by Combined Crystal Structure Prediction and High-Resolution 1H Solid-State NMR Spectroscopy
Elodie Salager; Graeme M. Day; Robin S. Stein; Chris J. Pickard; Bénédicte Elena; Lyndon Emsley; Journal of the American Chemical Society 132 (2010) 2564–2566; doi:10.1021/ja909449k

data_4101966
_publ_section_title
;
 Powder Crystallography by Combined Crystal Structure Prediction and
 High-Resolution 1H Solid-State NMR Spectroscopy
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2564
_journal_page_last               2566
_journal_paper_doi               10.1021/ja909449k
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C10 H14 O'
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 73.220800
_cell_angle_gamma                90.000000
_cell_formula_units_Z            8
_cell_length_a                   22.823400
_cell_length_b                   4.710500
_cell_length_c                   17.646200
_cell_volume                     1816.365
_cod_data_source_file            ja909449k_si_002_17.cif
_cod_data_source_block           spacegroup_15_frame_8
_cod_depositor_comments
;
 Removing duplicate loop entries from the _atom_type loop.

 Antanas Vaitkus,
 2018-07-07
;
_cod_database_code               4101966
Powder Crystallography by Combined Crystal Structure Prediction and High-Resolution 1H Solid-State NMR Spectroscopy
Elodie Salager; Graeme M. Day; Robin S. Stein; Chris J. Pickard; Bénédicte Elena; Lyndon Emsley; Journal of the American Chemical Society 132 (2010) 2564–2566; doi:10.1021/ja909449k

data_4101967
_publ_section_title
;
 Powder Crystallography by Combined Crystal Structure Prediction and
 High-Resolution 1H Solid-State NMR Spectroscopy
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2564
_journal_page_last               2566
_journal_paper_doi               10.1021/ja909449k
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C10 H14 O'
_space_group_IT_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                 116.586200
_cell_angle_gamma                90.000000
_cell_formula_units_Z            8
_cell_length_a                   26.448900
_cell_length_b                   4.648600
_cell_length_c                   16.749200
_cell_volume                     1841.572
_cod_data_source_file            ja909449k_si_002_18.cif
_cod_data_source_block           spacegroup_15_frame_9
_cod_depositor_comments
;
 Removing duplicate loop entries from the _atom_type loop.

 Antanas Vaitkus,
 2018-07-07
;
_cod_database_code               4101967
Powder Crystallography by Combined Crystal Structure Prediction and High-Resolution 1H Solid-State NMR Spectroscopy
Elodie Salager; Graeme M. Day; Robin S. Stein; Chris J. Pickard; Bénédicte Elena; Lyndon Emsley; Journal of the American Chemical Society 132 (2010) 2564–2566; doi:10.1021/ja909449k

data_4101968
_publ_section_title
;
 Powder Crystallography by Combined Crystal Structure Prediction and
 High-Resolution 1H Solid-State NMR Spectroscopy
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2564
_journal_page_last               2566
_journal_paper_doi               10.1021/ja909449k
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C10 H14 O'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 68.225601
_cell_angle_gamma                90.000000
_cell_formula_units_Z            4
_cell_length_a                   19.952500
_cell_length_b                   4.535100
_cell_length_c                   11.056500
_cell_volume                     929.083
_cod_data_source_file            ja909449k_si_002_20.cif
_cod_data_source_block           spacegroup_14_frame_10
_cod_depositor_comments
;
 Removing duplicate loop entries from the _atom_type loop.

 Antanas Vaitkus,
 2018-07-07
;
_cod_database_code               4101968
Powder Crystallography by Combined Crystal Structure Prediction and High-Resolution 1H Solid-State NMR Spectroscopy
Elodie Salager; Graeme M. Day; Robin S. Stein; Chris J. Pickard; Bénédicte Elena; Lyndon Emsley; Journal of the American Chemical Society 132 (2010) 2564–2566; doi:10.1021/ja909449k

data_4101969
_publ_section_title
;
 Powder Crystallography by Combined Crystal Structure Prediction and
 High-Resolution 1H Solid-State NMR Spectroscopy
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2564
_journal_page_last               2566
_journal_paper_doi               10.1021/ja909449k
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C10 H14 O'
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 115.792701
_cell_angle_gamma                90.000000
_cell_formula_units_Z            8
_cell_length_a                   24.238700
_cell_length_b                   4.652500
_cell_length_c                   18.109800
_cell_volume                     1838.791
_cod_data_source_file            ja909449k_si_002_21.cif
_cod_data_source_block           spacegroup_15_frame_11
_cod_depositor_comments
;
 Removing duplicate loop entries from the _atom_type loop.

 Antanas Vaitkus,
 2018-07-07
;
_cod_database_code               4101969
Powder Crystallography by Combined Crystal Structure Prediction and High-Resolution 1H Solid-State NMR Spectroscopy
Elodie Salager; Graeme M. Day; Robin S. Stein; Chris J. Pickard; Bénédicte Elena; Lyndon Emsley; Journal of the American Chemical Society 132 (2010) 2564–2566; doi:10.1021/ja909449k

data_4101970
_publ_section_title
;
 Powder Crystallography by Combined Crystal Structure Prediction and
 High-Resolution 1H Solid-State NMR Spectroscopy
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2564
_journal_page_last               2566
_journal_paper_doi               10.1021/ja909449k
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C10 H14 O'
_space_group_IT_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                 105.873901
_cell_angle_gamma                90.000000
_cell_formula_units_Z            8
_cell_length_a                   24.451200
_cell_length_b                   4.644200
_cell_length_c                   16.710900
_cell_volume                     1825.263
_cod_data_source_file            ja909449k_si_002_22.cif
_cod_data_source_block           spacegroup_15_frame_12
_cod_depositor_comments
;
 Removing duplicate loop entries from the _atom_type loop.

 Antanas Vaitkus,
 2018-07-07
;
_cod_database_code               4101970
Powder Crystallography by Combined Crystal Structure Prediction and High-Resolution 1H Solid-State NMR Spectroscopy
Elodie Salager; Graeme M. Day; Robin S. Stein; Chris J. Pickard; Bénédicte Elena; Lyndon Emsley; Journal of the American Chemical Society 132 (2010) 2564–2566; doi:10.1021/ja909449k

data_4101971
_publ_section_title
;
 Powder Crystallography by Combined Crystal Structure Prediction and
 High-Resolution 1H Solid-State NMR Spectroscopy
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2564
_journal_page_last               2566
_journal_paper_doi               10.1021/ja909449k
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C10 H14 O'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 109.643901
_cell_angle_gamma                90.000000
_cell_formula_units_Z            4
_cell_length_a                   12.597200
_cell_length_b                   4.700700
_cell_length_c                   16.340700
_cell_volume                     911.310
_cod_data_source_file            ja909449k_si_002_23.cif
_cod_data_source_block           spacegroup_14_frame_13
_cod_depositor_comments
;
 Removing duplicate loop entries from the _atom_type loop.

 Antanas Vaitkus,
 2018-07-07
;
_cod_database_code               4101971
Soluble Semiconductors AAsSe2 (A = Li, Na) with a Direct-Band-Gap and Strong Second Harmonic Generation: A Combined Experimental and Theoretical Study
Tarun K. Bera; Joon I. Jang; Jung-Hwan Song; Christos D. Malliakas; Arthur J. Freeman; John B. Ketterson; Mercouri G. Kanatzidis; Journal of the American Chemical Society 132 (2010) 3484–3495; doi:10.1021/ja9094846

data_4102048
_publ_section_title
;
 Soluble Semiconductors AAsSe2 (A = Li, Na) with a Direct-Band-Gap and
 Strong Second Harmonic Generation: A Combined Experimental and
 Theoretical Study
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3484
_journal_page_last               3495
_journal_paper_doi               10.1021/ja9094846
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'As Li Se2'
_chemical_formula_weight         239.78
_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             2009-05-30
_audit_creation_method           P_cif.py
_cell_angle_alpha                92.72
_cell_angle_beta                 90.8322
_cell_angle_gamma                91.516
_cell_formula_units_Z            2
_cell_length_a                   5.55073
_cell_length_b                   5.58029
_cell_length_c                   5.57706
_cell_volume                     172.471
_cod_data_source_file            ja9094846_si_002_4.cif
_cod_data_source_block           PDFmodelalfa-LiAsSe2
_cod_database_code               4102048