LMucko/crystallography-open-database huggingface dataset:
Separation of Styrene and Ethylbenzene on Metal-Organic Frameworks: Analogous Structures with Different Adsorption Mechanisms
Michael Maes; Frederik Vermoortele; Luc Alaerts; Sarah Couck; Christine E. A. Kirschhock; Joeri F. M. Denayer; Dirk E. De Vos; Journal of the American Chemical Society 132 (2010) 15277–15285; doi:10.1021/ja106142x

data_4103390
_publ_contact_author_email       christine.kirschhock@biw.kuleuven.be
_publ_section_title
;
 Separation of Styrene and Ethylbenzene on Metal-Organic Frameworks:
 Analogous Structures with Different Adsorption Mechanisms
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15277
_journal_page_last               15285
_journal_paper_doi               10.1021/ja106142x
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C15.45 Al O5'
_chemical_formula_weight         292.60
_space_group_IT_number           74
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2b 2'
_symmetry_space_group_name_H-M   'I m m a'
_audit_author_name               ceak
_audit_creation_date             2010-02-07T18:43
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   6.6424(4)
_cell_length_b                   16.0436(11)
_cell_length_c                   13.8471(10)
_cell_volume                     1475.66(17)
_computing_structure_refinement  GSAS
_pd_block_id                     2010-02-07T18:43|53STYRES_phase1|ceak||
_pd_phase_name                   'MIL53 ht with styrene'
_refine_ls_goodness_of_fit_all   4.26
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          3.98
_refine_ls_shift/su_mean         0.86
_cod_data_source_file            ja106142x_si_003_1.cif
_cod_data_source_block           53STYRES_phase_1
_cod_original_cell_volume        1475.64(16)
_cod_original_formula_sum        'C15.45 Al O5.00'
_cod_database_code               4103390
Separation of Styrene and Ethylbenzene on Metal-Organic Frameworks: Analogous Structures with Different Adsorption Mechanisms
Michael Maes; Frederik Vermoortele; Luc Alaerts; Sarah Couck; Christine E. A. Kirschhock; Joeri F. M. Denayer; Dirk E. De Vos; Journal of the American Chemical Society 132 (2010) 15277–15285; doi:10.1021/ja106142x

data_4103391
_publ_contact_author_email       christine.kirschhock@biw.kuleuven.be
_publ_section_title
;
 Separation of Styrene and Ethylbenzene on Metal-Organic Frameworks:
 Analogous Structures with Different Adsorption Mechanisms
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15277
_journal_page_last               15285
_journal_paper_doi               10.1021/ja106142x
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C16.16 Al O3'
_chemical_formula_weight         269.03
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_audit_author_name               ceak
_audit_creation_date             2010-02-07T18:43
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 104.36(19)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   19.806(28)
_cell_length_b                   7.366(5)
_cell_length_c                   7.055(9)
_cell_volume                     997(2)
_computing_structure_refinement  GSAS
_pd_block_id                     2010-02-07T18:43|53STYRES_phase2|ceak||
_pd_phase_name                   'mil53 LT with styrene'
_refine_ls_goodness_of_fit_all   4.26
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          3.98
_refine_ls_shift/su_mean         0.86
_cod_data_source_file            ja106142x_si_003_2.cif
_cod_data_source_block           53STYRES_phase_2
_cod_original_cell_volume        997.1(17)
_cod_database_code               4103391
Enantioselective Copper-Catalyzed Intramolecular O-H Insertion: An Efficient Approach to Chiral 2-Carboxy Cyclic Ethers
Shou-Fei Zhu; Xiao-Guang Song; Yu Li; Yan Cai; Qi-Lin Zhou; Journal of the American Chemical Society 132 (2010) 16374–16376; doi:10.1021/ja1078464

data_4103562
_publ_section_title
;
 Enantioselective Copper-Catalyzed Intramolecular O-H Insertion: An
 Efficient Approach to Chiral 2-Carboxy Cyclic Ethers
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16374
_journal_page_last               16376
_journal_paper_doi               10.1021/ja1078464
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C11 H11 Br O3'
_chemical_formula_weight         271.11
_space_group_IT_number           19
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_date             10-03-26
_audit_creation_method           'Created with Diamond (www.crystalimpact.com)'
_audit_update_record             10-03-26
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   4.1295(8)
_cell_length_b                   6.9199(14)
_cell_length_c                   36.0350(72)
_cell_volume                     1029.7(4)
_cod_data_source_file            ja1078464_si_001.cif
_cod_data_source_block           '_c1003'
_cod_original_cell_volume        1029.7
_cod_original_sg_symbol_Hall     P_2ac_2ab
_cod_original_formula_sum        'Br O3 C11 H11'
_cod_database_code               4103562
Pressure-volume-temperature equation of state of tungsten carbide to 32 GPa and 1673 K
Litasov, Konstantin D.; Shatskiy, Anton; Fei, Yingwei; Suzuki, Akio; Ohtani, Eiji; Funakoshi, Kenichi; Journal of Applied Physics 108 (2010) –; doi:10.1063/1.3481667

data_1501517
_publ_section_title
;
 Pressure-volume-temperature equation of state of tungsten carbide to 32
 GPa and 1673 K
;
_journal_issue                   5
_journal_name_full               'Journal of Applied Physics'
_journal_paper_doi               10.1063/1.3481667
_journal_volume                  108
_journal_year                    2010
_chemical_formula_structural     WC
_chemical_formula_sum            'C W'
_space_group_IT_number           187
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6 2'
_symmetry_space_group_name_H-M   'P -6 m 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   2.90583(9)
_cell_length_b                   2.90583(9)
_cell_length_c                   2.83765(13)
_cell_volume                     20.7506(13)
_diffrn_ambient_pressure         107500
_diffrn_ambient_temperature      300
_journal_article_reference       053513
_cod_data_source_file            WC_P-6m2_DC46.cif
_cod_data_source_block           chateigner_
_cod_original_formula_sum        'W C'
_cod_database_code               1501517
Pressure-volume-temperature equation of state of tungsten carbide to 32 GPa and 1673 K
Litasov, Konstantin D.; Shatskiy, Anton; Fei, Yingwei; Suzuki, Akio; Ohtani, Eiji; Funakoshi, Kenichi; Journal of Applied Physics 108 (2010) –; doi:10.1063/1.3481667

data_1501518
_publ_section_title
;
 Pressure-volume-temperature equation of state of tungsten carbide to 32
 GPa and 1673 K
;
_journal_issue                   5
_journal_name_full               'Journal of Applied Physics'
_journal_paper_doi               10.1063/1.3481667
_journal_volume                  108
_journal_year                    2010
_chemical_formula_structural     WC
_chemical_formula_sum            'C W'
_space_group_IT_number           187
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6 2'
_symmetry_space_group_name_H-M   'P -6 m 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   2.90512(9)
_cell_length_b                   2.90512(9)
_cell_length_c                   2.83689(13)
_cell_volume                     20.7349(13)
_diffrn_ambient_pressure         317500
_diffrn_ambient_temperature      300
_journal_article_reference       053513
_cod_data_source_file            WC_P-6m2_DC47.cif
_cod_data_source_block           chateigner_
_cod_original_formula_sum        'W C'
_cod_database_code               1501518
Pressure-volume-temperature equation of state of tungsten carbide to 32 GPa and 1673 K
Litasov, Konstantin D.; Shatskiy, Anton; Fei, Yingwei; Suzuki, Akio; Ohtani, Eiji; Funakoshi, Kenichi; Journal of Applied Physics 108 (2010) –; doi:10.1063/1.3481667

data_1501519
_publ_section_title
;
 Pressure-volume-temperature equation of state of tungsten carbide to 32
 GPa and 1673 K
;
_journal_issue                   5
_journal_name_full               'Journal of Applied Physics'
_journal_paper_doi               10.1063/1.3481667
_journal_volume                  108
_journal_year                    2010
_chemical_formula_structural     WC
_chemical_formula_sum            'C W'
_space_group_IT_number           187
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6 2'
_symmetry_space_group_name_H-M   'P -6 m 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   2.90070(9)
_cell_length_b                   2.90070(9)
_cell_length_c                   2.83459(13)
_cell_volume                     20.6551(13)
_diffrn_ambient_pressure         1715000
_diffrn_ambient_temperature      300
_journal_article_reference       053513
_cod_data_source_file            WC_P-6m2_DC48.cif
_cod_data_source_block           chateigner_
_cod_original_formula_sum        'W C'
_cod_database_code               1501519
Pressure-volume-temperature equation of state of tungsten carbide to 32 GPa and 1673 K
Litasov, Konstantin D.; Shatskiy, Anton; Fei, Yingwei; Suzuki, Akio; Ohtani, Eiji; Funakoshi, Kenichi; Journal of Applied Physics 108 (2010) –; doi:10.1063/1.3481667

data_1501520
_publ_section_title
;
 Pressure-volume-temperature equation of state of tungsten carbide to 32
 GPa and 1673 K
;
_journal_issue                   5
_journal_name_full               'Journal of Applied Physics'
_journal_paper_doi               10.1063/1.3481667
_journal_volume                  108
_journal_year                    2010
_chemical_formula_structural     WC
_chemical_formula_sum            'C W'
_space_group_IT_number           187
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6 2'
_symmetry_space_group_name_H-M   'P -6 m 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   2.89385(9)
_cell_length_b                   2.89385(9)
_cell_length_c                   2.82990(12)
_cell_volume                     20.5236(13)
_diffrn_ambient_pressure         4245000
_diffrn_ambient_temperature      300
_journal_article_reference       053513
_cod_data_source_file            WC_P-6m2_DC49.cif
_cod_data_source_block           chateigner_
_cod_original_formula_sum        'W C'
_cod_database_code               1501520
Pressure-volume-temperature equation of state of tungsten carbide to 32 GPa and 1673 K
Litasov, Konstantin D.; Shatskiy, Anton; Fei, Yingwei; Suzuki, Akio; Ohtani, Eiji; Funakoshi, Kenichi; Journal of Applied Physics 108 (2010) –; doi:10.1063/1.3481667

data_1501521
_publ_section_title
;
 Pressure-volume-temperature equation of state of tungsten carbide to 32
 GPa and 1673 K
;
_journal_issue                   5
_journal_name_full               'Journal of Applied Physics'
_journal_paper_doi               10.1063/1.3481667
_journal_volume                  108
_journal_year                    2010
_chemical_formula_structural     WC
_chemical_formula_sum            'C W'
_space_group_IT_number           187
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6 2'
_symmetry_space_group_name_H-M   'P -6 m 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   2.87453(9)
_cell_length_b                   2.87453(9)
_cell_length_c                   2.81659(12)
_cell_volume                     20.1552(12)
_diffrn_ambient_pressure         11940000
_diffrn_ambient_temperature      300
_journal_article_reference       053513
_cod_data_source_file            WC_P-6m2_DC50.cif
_cod_data_source_block           chateigner_
_cod_original_formula_sum        'W C'
_cod_database_code               1501521
Pressure-volume-temperature equation of state of tungsten carbide to 32 GPa and 1673 K
Litasov, Konstantin D.; Shatskiy, Anton; Fei, Yingwei; Suzuki, Akio; Ohtani, Eiji; Funakoshi, Kenichi; Journal of Applied Physics 108 (2010) –; doi:10.1063/1.3481667

data_1501522
_publ_section_title
;
 Pressure-volume-temperature equation of state of tungsten carbide to 32
 GPa and 1673 K
;
_journal_issue                   5
_journal_name_full               'Journal of Applied Physics'
_journal_paper_doi               10.1063/1.3481667
_journal_volume                  108
_journal_year                    2010
_chemical_formula_structural     WC
_chemical_formula_sum            'C W'
_space_group_IT_number           187
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6 2'
_symmetry_space_group_name_H-M   'P -6 m 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   2.86489(9)
_cell_length_b                   2.86489(9)
_cell_length_c                   2.80967(12)
_cell_volume                     19.9711(12)
_diffrn_ambient_pressure         16042500
_diffrn_ambient_temperature      300
_journal_article_reference       053513
_cod_data_source_file            WC_P-6m2_DC51.cif
_cod_data_source_block           chateigner_
_cod_original_formula_sum        'W C'
_cod_database_code               1501522
Pressure-volume-temperature equation of state of tungsten carbide to 32 GPa and 1673 K
Litasov, Konstantin D.; Shatskiy, Anton; Fei, Yingwei; Suzuki, Akio; Ohtani, Eiji; Funakoshi, Kenichi; Journal of Applied Physics 108 (2010) –; doi:10.1063/1.3481667

data_1501523
_publ_section_title
;
 Pressure-volume-temperature equation of state of tungsten carbide to 32
 GPa and 1673 K
;
_journal_issue                   5
_journal_name_full               'Journal of Applied Physics'
_journal_paper_doi               10.1063/1.3481667
_journal_volume                  108
_journal_year                    2010
_chemical_formula_structural     WC
_chemical_formula_sum            'C W'
_space_group_IT_number           187
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6 2'
_symmetry_space_group_name_H-M   'P -6 m 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   2.85737(9)
_cell_length_b                   2.85737(9)
_cell_length_c                   2.80421(12)
_cell_volume                     19.8278(12)
_diffrn_ambient_pressure         19760000
_diffrn_ambient_temperature      300
_journal_article_reference       053513
_cod_data_source_file            WC_P-6m2_DC52.cif
_cod_data_source_block           chateigner_
_cod_original_formula_sum        'W C'
_cod_database_code               1501523
Pressure-volume-temperature equation of state of tungsten carbide to 32 GPa and 1673 K
Litasov, Konstantin D.; Shatskiy, Anton; Fei, Yingwei; Suzuki, Akio; Ohtani, Eiji; Funakoshi, Kenichi; Journal of Applied Physics 108 (2010) –; doi:10.1063/1.3481667

data_1501524
_publ_section_title
;
 Pressure-volume-temperature equation of state of tungsten carbide to 32
 GPa and 1673 K
;
_journal_issue                   5
_journal_name_full               'Journal of Applied Physics'
_journal_paper_doi               10.1063/1.3481667
_journal_volume                  108
_journal_year                    2010
_chemical_formula_structural     WC
_chemical_formula_sum            'C W'
_space_group_IT_number           187
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6 2'
_symmetry_space_group_name_H-M   'P -6 m 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   2.85592(9)
_cell_length_b                   2.85592(9)
_cell_length_c                   2.80289(12)
_cell_volume                     19.7983(12)
_diffrn_ambient_pressure         20290000
_diffrn_ambient_temperature      300
_journal_article_reference       053513
_cod_data_source_file            WC_P-6m2_DC53.cif
_cod_data_source_block           chateigner_
_cod_original_formula_sum        'W C'
_cod_database_code               1501524
Pressure-volume-temperature equation of state of tungsten carbide to 32 GPa and 1673 K
Litasov, Konstantin D.; Shatskiy, Anton; Fei, Yingwei; Suzuki, Akio; Ohtani, Eiji; Funakoshi, Kenichi; Journal of Applied Physics 108 (2010) –; doi:10.1063/1.3481667

data_1501525
_publ_section_title
;
 Pressure-volume-temperature equation of state of tungsten carbide to 32
 GPa and 1673 K
;
_journal_issue                   5
_journal_name_full               'Journal of Applied Physics'
_journal_paper_doi               10.1063/1.3481667
_journal_volume                  108
_journal_year                    2010
_chemical_formula_structural     WC
_chemical_formula_sum            'C W'
_space_group_IT_number           187
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6 2'
_symmetry_space_group_name_H-M   'P -6 m 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   2.84977(9)
_cell_length_b                   2.84977(9)
_cell_length_c                   2.79816(12)
_cell_volume                     19.6799(12)
_diffrn_ambient_pressure         22922500
_diffrn_ambient_temperature      300
_journal_article_reference       053513
_cod_data_source_file            WC_P-6m2_DC54.cif
_cod_data_source_block           chateigner_
_cod_original_formula_sum        'W C'
_cod_database_code               1501525
Pressure-volume-temperature equation of state of tungsten carbide to 32 GPa and 1673 K
Litasov, Konstantin D.; Shatskiy, Anton; Fei, Yingwei; Suzuki, Akio; Ohtani, Eiji; Funakoshi, Kenichi; Journal of Applied Physics 108 (2010) –; doi:10.1063/1.3481667

data_1501526
_publ_section_title
;
 Pressure-volume-temperature equation of state of tungsten carbide to 32
 GPa and 1673 K
;
_journal_issue                   5
_journal_name_full               'Journal of Applied Physics'
_journal_paper_doi               10.1063/1.3481667
_journal_volume                  108
_journal_year                    2010
_chemical_formula_structural     WC
_chemical_formula_sum            'C W'
_space_group_IT_number           187
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6 2'
_symmetry_space_group_name_H-M   'P -6 m 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   2.84938(9)
_cell_length_b                   2.84938(9)
_cell_length_c                   2.79768(12)
_cell_volume                     19.6711(12)
_diffrn_ambient_pressure         23222500
_diffrn_ambient_temperature      300
_journal_article_reference       053513
_cod_data_source_file            WC_P-6m2_DC55.cif
_cod_data_source_block           chateigner_
_cod_original_formula_sum        'W C'
_cod_database_code               1501526
Pressure-volume-temperature equation of state of tungsten carbide to 32 GPa and 1673 K
Litasov, Konstantin D.; Shatskiy, Anton; Fei, Yingwei; Suzuki, Akio; Ohtani, Eiji; Funakoshi, Kenichi; Journal of Applied Physics 108 (2010) –; doi:10.1063/1.3481667

data_1501527
_publ_section_title
;
 Pressure-volume-temperature equation of state of tungsten carbide to 32
 GPa and 1673 K
;
_journal_issue                   5
_journal_name_full               'Journal of Applied Physics'
_journal_paper_doi               10.1063/1.3481667
_journal_volume                  108
_journal_year                    2010
_chemical_formula_structural     WC
_chemical_formula_sum            'C W'
_space_group_IT_number           187
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6 2'
_symmetry_space_group_name_H-M   'P -6 m 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   2.84360(9)
_cell_length_b                   2.84360(9)
_cell_length_c                   2.79295(12)
_cell_volume                     19.5583(12)
_diffrn_ambient_pressure         26262500
_diffrn_ambient_temperature      300
_journal_article_reference       053513
_cod_data_source_file            WC_P-6m2_DC56.cif
_cod_data_source_block           chateigner_
_cod_original_formula_sum        'W C'
_cod_database_code               1501527
Pressure-volume-temperature equation of state of tungsten carbide to 32 GPa and 1673 K
Litasov, Konstantin D.; Shatskiy, Anton; Fei, Yingwei; Suzuki, Akio; Ohtani, Eiji; Funakoshi, Kenichi; Journal of Applied Physics 108 (2010) –; doi:10.1063/1.3481667

data_1501528
_publ_section_title
;
 Pressure-volume-temperature equation of state of tungsten carbide to 32
 GPa and 1673 K
;
_journal_issue                   5
_journal_name_full               'Journal of Applied Physics'
_journal_paper_doi               10.1063/1.3481667
_journal_volume                  108
_journal_year                    2010
_chemical_formula_structural     WC
_chemical_formula_sum            'C W'
_space_group_IT_number           187
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6 2'
_symmetry_space_group_name_H-M   'P -6 m 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   2.83473(11)
_cell_length_b                   2.83473(11)
_cell_length_c                   2.78620(18)
_cell_volume                     19.3895(16)
_diffrn_ambient_pressure         30427500
_diffrn_ambient_temperature      300
_journal_article_reference       053513
_cod_data_source_file            WC_P-6m2_DC57.cif
_cod_data_source_block           chateigner_
_cod_original_formula_sum        'W C'
_cod_database_code               1501528