LMucko/crystallography-open-database huggingface dataset:
A Contrivance for a Dynamic Porous Framework: Cooperative Guest Adsorption Based on Square Grids Connected by Amide-Amide Hydrogen Bonds
Kazuhiro Uemura; Susumu Kitagawa; Kôichi Fukui; Kazuya Saito; Journal of the American Chemical Society 126 (2004) 3817–3828; doi:10.1021/ja039914m

data_4100809
_publ_section_title
;
A Contrivance for a Dynamic Porous Framework: Cooperative Guest
Adsorption Based on Square Grids Connected by Amide-Amide Hydrogen Bonds
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3817
_journal_page_last               3828
_journal_paper_doi               10.1021/ja039914m
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C40 H26 Co N8 O6 S2'
_chemical_formula_weight         837.75
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 100.834(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.115(3)
_cell_length_b                   22.046(7)
_cell_length_c                   9.717(3)
_cell_measurement_temperature    293.2
_cell_volume                     2338(1)
_exptl_crystal_density_diffrn    1.190
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4100809
Covalent versus Electrostatic Nature of the Strong Hydrogen Bond: Discrimination among Single, Double, and Asymmetric Single-Well Hydrogen Bonds by Variable-Temperature X-ray Crystallographic Methods in β-Diketone Enol RAHB Systems
Paola Gilli; Valerio Bertolasi; Loretta Pretto; Valeria Ferretti; Gastone Gilli; Journal of the American Chemical Society 126 (2004) 3845–3855; doi:10.1021/ja030213z

data_4100810
_publ_section_title
;
Covalent versus Electrostatic Nature of the Strong Hydrogen Bond:
Discrimination among Single, Double, and Asymmetric Single-Well Hydrogen
Bonds by Variable-Temperature X-ray Crystallographic Methods in \b-Diketone
Enol RAHB Systems
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3845
_journal_page_last               3855
_journal_paper_doi               10.1021/ja030213z
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'C16 H13 N O5'
_chemical_formula_sum            'C16 H13 N O5'
_chemical_formula_weight         299.27
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.343(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.1177(1)
_cell_length_b                   15.9835(3)
_cell_length_c                   12.2135(2)
_cell_measurement_temperature    100
_cell_volume                     1366.90(4)
_diffrn_ambient_temperature      100
_exptl_crystal_density_diffrn    1.454
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4100810
Covalent versus Electrostatic Nature of the Strong Hydrogen Bond: Discrimination among Single, Double, and Asymmetric Single-Well Hydrogen Bonds by Variable-Temperature X-ray Crystallographic Methods in β-Diketone Enol RAHB Systems
Paola Gilli; Valerio Bertolasi; Loretta Pretto; Valeria Ferretti; Gastone Gilli; Journal of the American Chemical Society 126 (2004) 3845–3855; doi:10.1021/ja030213z

data_4100811
_publ_section_title
;
Covalent versus Electrostatic Nature of the Strong Hydrogen Bond:
Discrimination among Single, Double, and Asymmetric Single-Well Hydrogen
Bonds by Variable-Temperature X-ray Crystallographic Methods in \b-Diketone
Enol RAHB Systems
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3845
_journal_page_last               3855
_journal_paper_doi               10.1021/ja030213z
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'C16 H13 N O5'
_chemical_formula_sum            'C16 H13 N O5'
_chemical_formula_weight         299.27
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.671(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.1800(1)
_cell_length_b                   16.0048(3)
_cell_length_c                   12.2543(2)
_cell_measurement_temperature    180
_cell_volume                     1383.84(4)
_diffrn_ambient_temperature      180
_exptl_crystal_density_diffrn    1.436
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4100811
Covalent versus Electrostatic Nature of the Strong Hydrogen Bond: Discrimination among Single, Double, and Asymmetric Single-Well Hydrogen Bonds by Variable-Temperature X-ray Crystallographic Methods in β-Diketone Enol RAHB Systems
Paola Gilli; Valerio Bertolasi; Loretta Pretto; Valeria Ferretti; Gastone Gilli; Journal of the American Chemical Society 126 (2004) 3845–3855; doi:10.1021/ja030213z

data_4100812
_publ_section_title
;
Covalent versus Electrostatic Nature of the Strong Hydrogen Bond:
Discrimination among Single, Double, and Asymmetric Single-Well Hydrogen
Bonds by Variable-Temperature X-ray Crystallographic Methods in \b-Diketone
Enol RAHB Systems
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3845
_journal_page_last               3855
_journal_paper_doi               10.1021/ja030213z
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'C16 H13 N O5'
_chemical_formula_sum            'C16 H13 N O5'
_chemical_formula_weight         299.27
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 101.273(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.2913(1)
_cell_length_b                   16.0408(3)
_cell_length_c                   12.3333(2)
_cell_measurement_temperature    295
_cell_volume                     1414.65(4)
_diffrn_ambient_temperature      295
_exptl_crystal_density_diffrn    1.405
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4100812
Covalent versus Electrostatic Nature of the Strong Hydrogen Bond: Discrimination among Single, Double, and Asymmetric Single-Well Hydrogen Bonds by Variable-Temperature X-ray Crystallographic Methods in β-Diketone Enol RAHB Systems
Paola Gilli; Valerio Bertolasi; Loretta Pretto; Valeria Ferretti; Gastone Gilli; Journal of the American Chemical Society 126 (2004) 3845–3855; doi:10.1021/ja030213z

data_4100813
_publ_section_title
;
Covalent versus Electrostatic Nature of the Strong Hydrogen Bond:
Discrimination among Single, Double, and Asymmetric Single-Well Hydrogen
Bonds by Variable-Temperature X-ray Crystallographic Methods in \b-Diketone
Enol RAHB Systems
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3845
_journal_page_last               3855
_journal_paper_doi               10.1021/ja030213z
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'C14 H18 O4'
_chemical_formula_sum            'C14 H18 O4'
_chemical_formula_weight         250.28
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.900(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0343(2)
_cell_length_b                   12.1631(3)
_cell_length_c                   12.5018(3)
_cell_measurement_temperature    100
_cell_volume                     1217.24(5)
_diffrn_ambient_temperature      100
_exptl_crystal_density_diffrn    1.366
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4100813
Covalent versus Electrostatic Nature of the Strong Hydrogen Bond: Discrimination among Single, Double, and Asymmetric Single-Well Hydrogen Bonds by Variable-Temperature X-ray Crystallographic Methods in β-Diketone Enol RAHB Systems
Paola Gilli; Valerio Bertolasi; Loretta Pretto; Valeria Ferretti; Gastone Gilli; Journal of the American Chemical Society 126 (2004) 3845–3855; doi:10.1021/ja030213z

data_4100814
_publ_section_title
;
Covalent versus Electrostatic Nature of the Strong Hydrogen Bond:
Discrimination among Single, Double, and Asymmetric Single-Well Hydrogen
Bonds by Variable-Temperature X-ray Crystallographic Methods in \b-Diketone
Enol RAHB Systems
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3845
_journal_page_last               3855
_journal_paper_doi               10.1021/ja030213z
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'C14 H18 O4'
_chemical_formula_sum            'C14 H18 O4'
_chemical_formula_weight         250.28
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.8720(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0461(2)
_cell_length_b                   12.1734(2)
_cell_length_c                   12.5136(3)
_cell_measurement_temperature    125
_cell_volume                     1221.26(5)
_diffrn_ambient_temperature      125
_exptl_crystal_density_diffrn    1.361
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4100814
Covalent versus Electrostatic Nature of the Strong Hydrogen Bond: Discrimination among Single, Double, and Asymmetric Single-Well Hydrogen Bonds by Variable-Temperature X-ray Crystallographic Methods in β-Diketone Enol RAHB Systems
Paola Gilli; Valerio Bertolasi; Loretta Pretto; Valeria Ferretti; Gastone Gilli; Journal of the American Chemical Society 126 (2004) 3845–3855; doi:10.1021/ja030213z

data_4100815
_publ_section_title
;
Covalent versus Electrostatic Nature of the Strong Hydrogen Bond:
Discrimination among Single, Double, and Asymmetric Single-Well Hydrogen
Bonds by Variable-Temperature X-ray Crystallographic Methods in \b-Diketone
Enol RAHB Systems
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3845
_journal_page_last               3855
_journal_paper_doi               10.1021/ja030213z
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'C14 H18 O4'
_chemical_formula_sum            'C14 H18 O4'
_chemical_formula_weight         250.28
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.7820(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0738(2)
_cell_length_b                   12.1896(2)
_cell_length_c                   12.5397(3)
_cell_measurement_temperature    170
_cell_volume                     1229.82(5)
_diffrn_ambient_temperature      170
_exptl_crystal_density_diffrn    1.352
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4100815
Covalent versus Electrostatic Nature of the Strong Hydrogen Bond: Discrimination among Single, Double, and Asymmetric Single-Well Hydrogen Bonds by Variable-Temperature X-ray Crystallographic Methods in β-Diketone Enol RAHB Systems
Paola Gilli; Valerio Bertolasi; Loretta Pretto; Valeria Ferretti; Gastone Gilli; Journal of the American Chemical Society 126 (2004) 3845–3855; doi:10.1021/ja030213z

data_4100816
_publ_section_title
;
Covalent versus Electrostatic Nature of the Strong Hydrogen Bond:
Discrimination among Single, Double, and Asymmetric Single-Well Hydrogen
Bonds by Variable-Temperature X-ray Crystallographic Methods in \b-Diketone
Enol RAHB Systems
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3845
_journal_page_last               3855
_journal_paper_doi               10.1021/ja030213z
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'C14 H18 O4'
_chemical_formula_sum            'C14 H18 O4'
_chemical_formula_weight         250.28
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.640(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.1582(3)
_cell_length_b                   12.2379(4)
_cell_length_c                   12.6372(5)
_cell_measurement_temperature    295
_cell_volume                     1257.55(8)
_diffrn_ambient_temperature      295
_exptl_crystal_density_diffrn    1.322
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4100816
Covalent versus Electrostatic Nature of the Strong Hydrogen Bond: Discrimination among Single, Double, and Asymmetric Single-Well Hydrogen Bonds by Variable-Temperature X-ray Crystallographic Methods in β-Diketone Enol RAHB Systems
Paola Gilli; Valerio Bertolasi; Loretta Pretto; Valeria Ferretti; Gastone Gilli; Journal of the American Chemical Society 126 (2004) 3845–3855; doi:10.1021/ja030213z

data_4100817
_publ_section_title
;
Covalent versus Electrostatic Nature of the Strong Hydrogen Bond:
Discrimination among Single, Double, and Asymmetric Single-Well Hydrogen
Bonds by Variable-Temperature X-ray Crystallographic Methods in \b-Diketone
Enol RAHB Systems
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3845
_journal_page_last               3855
_journal_paper_doi               10.1021/ja030213z
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'C18 H17 N O4'
_chemical_formula_sum            'C18 H17 N O4'
_chemical_formula_weight         311.33
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.4208(1)
_cell_length_b                   15.3407(2)
_cell_length_c                   19.1777(3)
_cell_measurement_temperature    100
_cell_volume                     3065.79(7)
_diffrn_ambient_temperature      100
_exptl_crystal_density_diffrn    1.349
_cod_database_code               4100817
Covalent versus Electrostatic Nature of the Strong Hydrogen Bond: Discrimination among Single, Double, and Asymmetric Single-Well Hydrogen Bonds by Variable-Temperature X-ray Crystallographic Methods in β-Diketone Enol RAHB Systems
Paola Gilli; Valerio Bertolasi; Loretta Pretto; Valeria Ferretti; Gastone Gilli; Journal of the American Chemical Society 126 (2004) 3845–3855; doi:10.1021/ja030213z

data_4100818
_publ_section_title
;
Covalent versus Electrostatic Nature of the Strong Hydrogen Bond:
Discrimination among Single, Double, and Asymmetric Single-Well Hydrogen
Bonds by Variable-Temperature X-ray Crystallographic Methods in \b-Diketone
Enol RAHB Systems
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3845
_journal_page_last               3855
_journal_paper_doi               10.1021/ja030213z
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'C18 H17 N O4'
_chemical_formula_sum            'C18 H17 N O4'
_chemical_formula_weight         311.33
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.4213(1)
_cell_length_b                   15.3544(2)
_cell_length_c                   19.2246(3)
_cell_measurement_temperature    125
_cell_volume                     3076.18(7)
_diffrn_ambient_temperature      125
_exptl_crystal_density_diffrn    1.344
_cod_database_code               4100818
Covalent versus Electrostatic Nature of the Strong Hydrogen Bond: Discrimination among Single, Double, and Asymmetric Single-Well Hydrogen Bonds by Variable-Temperature X-ray Crystallographic Methods in β-Diketone Enol RAHB Systems
Paola Gilli; Valerio Bertolasi; Loretta Pretto; Valeria Ferretti; Gastone Gilli; Journal of the American Chemical Society 126 (2004) 3845–3855; doi:10.1021/ja030213z

data_4100819
_publ_section_title
;
Covalent versus Electrostatic Nature of the Strong Hydrogen Bond:
Discrimination among Single, Double, and Asymmetric Single-Well Hydrogen
Bonds by Variable-Temperature X-ray Crystallographic Methods in \b-Diketone
Enol RAHB Systems
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3845
_journal_page_last               3855
_journal_paper_doi               10.1021/ja030213z
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'C18 H17 N O4'
_chemical_formula_sum            'C18 H17 N O4'
_chemical_formula_weight         311.33
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.4219(1)
_cell_length_b                   15.3837(2)
_cell_length_c                   19.3309(3)
_cell_measurement_temperature    175
_cell_volume                     3099.27(7)
_diffrn_ambient_temperature      175
_exptl_crystal_density_diffrn    1.334
_cod_database_code               4100819
Covalent versus Electrostatic Nature of the Strong Hydrogen Bond: Discrimination among Single, Double, and Asymmetric Single-Well Hydrogen Bonds by Variable-Temperature X-ray Crystallographic Methods in β-Diketone Enol RAHB Systems
Paola Gilli; Valerio Bertolasi; Loretta Pretto; Valeria Ferretti; Gastone Gilli; Journal of the American Chemical Society 126 (2004) 3845–3855; doi:10.1021/ja030213z

data_4100820
_publ_section_title
;
Covalent versus Electrostatic Nature of the Strong Hydrogen Bond:
Discrimination among Single, Double, and Asymmetric Single-Well Hydrogen
Bonds by Variable-Temperature X-ray Crystallographic Methods in \b-Diketone
Enol RAHB Systems
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3845
_journal_page_last               3855
_journal_paper_doi               10.1021/ja030213z
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'C18 H17 N O4'
_chemical_formula_sum            'C18 H17 N O4'
_chemical_formula_weight         311.33
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.4126(2)
_cell_length_b                   15.4723(2)
_cell_length_c                   19.6515(4)
_cell_measurement_temperature    295
_cell_volume                     3165.99(10)
_diffrn_ambient_temperature      295
_exptl_crystal_density_diffrn    1.306
_cod_database_code               4100820
Structural and Spectroscopic Demonstration of Agostic C–C Interactions in Electron-Deficient Metallacyclobutanes and Related Cage Complexes: Possible Implications for Olefin Polymerizations and Metatheses
Harvey, Benjamin G.; Mayne, Charles L.; Arif, Atta M.; Ernst, Richard D.; Journal of the American Chemical Society 127 (2005) 16426–16435; doi:10.1021/ja052287b

data_4100849
_publ_section_title
;
 Structural and Spectroscopic Demonstration of Agostic C--C Interactions in
 Electron-Deficient Metallacyclobutanes and Related Cage Complexes: Possible
 Implications for Olefin Polymerizations and Metatheses
;
_journal_coden_ASTM              JACSAT
_journal_issue                   47
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16426
_journal_page_last               16435
_journal_paper_doi               10.1021/ja052287b
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         'C38 H53 P Si2 Ti'
_chemical_formula_sum            'C38 H53 P Si2 Ti'
_chemical_formula_weight         644.85
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 97.6502(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1012(3)
_cell_length_b                   8.55760(10)
_cell_length_c                   38.4579(11)
_cell_measurement_temperature    150(1)
_cell_volume                     3620.97(15)
_diffrn_ambient_temperature      150(1)
_exptl_crystal_density_diffrn    1.183
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4100849