LMucko/crystallography-open-database huggingface dataset:
Zhang, Liming; Kozmin, Sergey A.; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja051814o

data_4100745
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja051814o
_journal_year                    2005
_chemical_formula_sum            'C27 H63 Ga Si3'
_chemical_formula_weight         541.76
_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                 124.835(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0780(3)
_cell_length_b                   31.3250(18)
_cell_length_c                   14.4120(8)
_cell_measurement_temperature    120
_cell_volume                     3363.9(3)
_diffrn_ambient_temperature      120
_exptl_crystal_density_diffrn    1.070
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4100745
Zhang, Liming; Kozmin, Sergey A.; Journal of the American Chemical Society  (2005) –; doi:10.1021/ja051814o

data_4100746
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja051814o
_journal_year                    2005
_chemical_formula_sum            'C48 H102 Al K N2 O6 Si3'
_chemical_formula_weight         953.67
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                85.441(3)
_cell_angle_beta                 84.227(3)
_cell_angle_gamma                83.410(3)
_cell_formula_units_Z            2
_cell_length_a                   12.2120(5)
_cell_length_b                   14.9660(7)
_cell_length_c                   16.5990(9)
_cell_measurement_temperature    120
_cell_volume                     2991.3(2)
_diffrn_ambient_temperature      120
_exptl_crystal_density_diffrn    1.059
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4100746
A New Class of "Tethered" Ruthenium(II) Catalyst for Asymmetric Transfer Hydrogenation Reactions
Jérôme Hannedouche; Guy J. Clarkson; Martin Wills; Journal of the American Chemical Society 126 (2004) 986–987; doi:10.1021/ja0392768

data_4100747
_publ_section_title
;
A New Class of "Tethered" Ruthenium(II) Catalyst for Asymmetric
Transfer Hydrogenation Reactions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              986
_journal_page_last               987
_journal_paper_doi               10.1021/ja0392768
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C22 H23 Cl N2 O2 Ru S'
_chemical_formula_weight         516.00
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.127(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.4552(8)
_cell_length_b                   14.6777(18)
_cell_length_c                   11.1916(14)
_cell_measurement_temperature    180(2)
_cell_volume                     1036.7(2)
_diffrn_ambient_temperature      180(2)
_exptl_crystal_density_diffrn    1.653
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4100747
C-H Bond Activation of Hydrocarbons by an Imidozirconocene Complex
Helen M. Hoyt; Forrest E. Michael; Robert G. Bergman; Journal of the American Chemical Society 126 (2004) 1018–1019; doi:10.1021/ja0385944

data_4100748
_publ_section_title
;
C-H Bond Activation of Hydrocarbons by an Imidozirconocene Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1018
_journal_page_last               1019
_journal_paper_doi               10.1021/ja0385944
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'C29 H45 N Zr'
_chemical_formula_sum            'C29 H45 N Zr'
_chemical_formula_weight         498.90
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 113.193(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.627(1)
_cell_length_b                   12.109(1)
_cell_length_c                   10.746(1)
_cell_measurement_temperature    118.2
_cell_volume                     1271.2(2)
_diffrn_ambient_temperature      118.2
_exptl_crystal_density_diffrn    1.303
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4100748
C-H Bond Activation of Hydrocarbons by an Imidozirconocene Complex
Helen M. Hoyt; Forrest E. Michael; Robert G. Bergman; Journal of the American Chemical Society 126 (2004) 1018–1019; doi:10.1021/ja0385944

data_4100749
_publ_section_title
;
C-H Bond Activation of Hydrocarbons by an Imidozirconocene Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1018
_journal_page_last               1019
_journal_paper_doi               10.1021/ja0385944
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'C28 H45 N Si Zr'
_chemical_formula_sum            'C28 H45 N Si Zr'
_chemical_formula_weight         514.98
_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
_cell_angle_beta                 93.866(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.875(1)
_cell_length_b                   14.488(2)
_cell_length_c                   16.803(2)
_cell_measurement_temperature    123.2
_cell_volume                     2641.3(6)
_exptl_crystal_density_diffrn    1.295
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4100749
C-H Bond Activation of Hydrocarbons by an Imidozirconocene Complex
Helen M. Hoyt; Forrest E. Michael; Robert G. Bergman; Journal of the American Chemical Society 126 (2004) 1018–1019; doi:10.1021/ja0385944

data_4100750
_publ_section_title
;
C-H Bond Activation of Hydrocarbons by an Imidozirconocene Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1018
_journal_page_last               1019
_journal_paper_doi               10.1021/ja0385944
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'C29 H38 N Zr'
_chemical_formula_sum            'C29 H38 N Zr'
_chemical_formula_weight         491.85
_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
_cell_angle_beta                 101.227(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4742(4)
_cell_length_b                   13.8006(6)
_cell_length_c                   19.2257(8)
_cell_measurement_temperature    153.2
_cell_volume                     2465.6(2)
_exptl_crystal_density_diffrn    1.325
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4100750
C-H Bond Activation of Hydrocarbons by an Imidozirconocene Complex
Helen M. Hoyt; Forrest E. Michael; Robert G. Bergman; Journal of the American Chemical Society 126 (2004) 1018–1019; doi:10.1021/ja0385944

data_4100751
_publ_section_title
;
C-H Bond Activation of Hydrocarbons by an Imidozirconocene Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1018
_journal_page_last               1019
_journal_paper_doi               10.1021/ja0385944
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'C29 H33 F5 N2 Zr'
_chemical_formula_sum            'C29 H33 F5 N2 Zr'
_chemical_formula_weight         595.81
_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_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                89
_cell_angle_beta                 89
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.318(1)
_cell_length_b                   8.6440(6)
_cell_length_c                   33.192(2)
_cell_measurement_temperature    123.2
_cell_volume                     4968(1)
_exptl_crystal_density_diffrn    1.593
_cod_database_code               4100751
Switching of Chiral Induction in Helical Aromatic Oligoamides Using Solid State-Solution State Equilibrium
Hua Jiang; Christel Dolain; Jean-Michel Léger; Heinz Gornitzka; Ivan Huc; Journal of the American Chemical Society 126 (2004) 1034–1035; doi:10.1021/ja039511m

data_4100752
_publ_section_title
;
Switching of Chiral Induction in Helical Aromatic Oligoamides Using Solid
State-Solution State Equilibrium
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1034
_journal_page_last               1035
_journal_paper_doi               10.1021/ja039511m
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C261 H166 N34 O36'
_chemical_formula_weight         4354.28
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                102.420(10)
_cell_angle_beta                 100.449(10)
_cell_angle_gamma                94.710(10)
_cell_formula_units_Z            1
_cell_length_a                   17.435(2)
_cell_length_b                   19.005(2)
_cell_length_c                   20.564(2)
_cell_measurement_temperature    193(2)
_cell_volume                     6491.9(12)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.114
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_adp_type' tag value 'Uisi' was replaced with 'Uiso'
value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4100752
Extending the Chemistry of the Uranyl Ion: Lewis Acid Coordination to a UO Oxygen
Mark J. Sarsfield; Madeleine Helliwell; Journal of the American Chemical Society 126 (2004) 1036–1037; doi:10.1021/ja039101y

data_4100753
_publ_contact_author
;
    Madeleine Helliwell
;
_publ_section_title
;
Extending the Chemistry of the Uranyl Ion: Lewis Acid Coordination to a
UO Oxygen
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1036
_journal_page_last               1037
_journal_paper_doi               10.1021/ja039101y
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C33 H61 N4 O3 Si4 U'
_chemical_formula_weight         912.25
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   40.652(8)
_cell_length_b                   40.652(8)
_cell_length_c                   14.256(4)
_cell_measurement_temperature    100(2)
_cell_volume                     20403(8)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.336
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Rhombohedral' changed to 'rhombohedral'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4100753
Extending the Chemistry of the Uranyl Ion: Lewis Acid Coordination to a UO Oxygen
Mark J. Sarsfield; Madeleine Helliwell; Journal of the American Chemical Society 126 (2004) 1036–1037; doi:10.1021/ja039101y

data_4100754
_publ_contact_author
;
    Madeleine Helliwell
;
_publ_section_title
;
Extending the Chemistry of the Uranyl Ion: Lewis Acid Coordination to a
UO Oxygen
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1036
_journal_page_last               1037
_journal_paper_doi               10.1021/ja039101y
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C54.5 H58.5 B F15 N4 O2 Si4 U'
_chemical_formula_weight         1447.75
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                112.0950(10)
_cell_angle_beta                 93.2460(10)
_cell_angle_gamma                112.4540(10)
_cell_formula_units_Z            2
_cell_length_a                   13.4316(10)
_cell_length_b                   15.6084(12)
_cell_length_c                   17.2314(13)
_cell_measurement_temperature    100(2)
_cell_volume                     3007.6(4)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.599
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C54.50 H58.50 B F15 N4 O2 Si4 U'
_cod_database_code               4100754
Directed Metalation Route to Ferroelectric Liquid Crystals with a Chiral Fluorenol Core: The Effect of Restricted Rotation on Polar Order
J. Adam McCubbin; Xia Tong; Ruiyao Wang; Yue Zhao; Victor Snieckus; Robert P. Lemieux; Journal of the American Chemical Society 126 (2004) 1161–1167; doi:10.1021/ja038920f

data_4100755
_publ_section_title
;
Directed Metalation Route to Ferroelectric Liquid Crystals with a Chiral
Fluorenol Core: The Effect of Restricted Rotation on Polar Order
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1161
_journal_page_last               1167
_journal_paper_doi               10.1021/ja038920f
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C20 H15 Br O5 S'
_chemical_formula_weight         447.29
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.061(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.9334(16)
_cell_length_b                   35.541(8)
_cell_length_c                   13.126(3)
_cell_measurement_temperature    180(2)
_cell_volume                     3700.9(14)
_diffrn_ambient_temperature      180(2)
_exptl_crystal_density_diffrn    1.606
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4100755
Synthesis, Structure, Theoretical Studies, and Ligand Exchange Reactions of Monomeric, T-Shaped Arylpalladium(II) Halide Complexes with an Additional, Weak Agostic Interaction
James P. Stambuli; Christopher D. Incarvito; Michael Bühl; John F. Hartwig; Journal of the American Chemical Society 126 (2004) 1184–1194; doi:10.1021/ja037928m

data_4100756
_publ_section_title
;
Synthesis, Structure, Theoretical Studies, and Ligand Exchange Reactions of
Monomeric, T-Shaped Arylpalladium(II) Halide Complexes with an Additional,
Weak Agostic Interaction
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1184
_journal_page_last               1194
_journal_paper_doi               10.1021/ja037928m
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C25 H38 F3 O3 P Pd S'
_chemical_formula_weight         612.98
_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                 105.77(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.933(9)
_cell_length_b                   16.926(16)
_cell_length_c                   16.484(15)
_cell_measurement_temperature    223(2)
_cell_volume                     2667(4)
_diffrn_ambient_temperature      223(2)
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_meas      0
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4100756
Synthesis, Structure, Theoretical Studies, and Ligand Exchange Reactions of Monomeric, T-Shaped Arylpalladium(II) Halide Complexes with an Additional, Weak Agostic Interaction
James P. Stambuli; Christopher D. Incarvito; Michael Bühl; John F. Hartwig; Journal of the American Chemical Society 126 (2004) 1184–1194; doi:10.1021/ja037928m

data_4100757
_publ_section_title
;
Synthesis, Structure, Theoretical Studies, and Ligand Exchange Reactions of
Monomeric, T-Shaped Arylpalladium(II) Halide Complexes with an Additional,
Weak Agostic Interaction
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1184
_journal_page_last               1194
_journal_paper_doi               10.1021/ja037928m
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C18 H32 Br P Pd'
_chemical_formula_weight         465.72
_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                 93.54(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7046(17)
_cell_length_b                   17.837(4)
_cell_length_c                   12.781(3)
_cell_measurement_temperature    183(2)
_cell_volume                     1980.6(7)
_diffrn_ambient_temperature      183(2)
_exptl_crystal_density_diffrn    1.562
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4100757
Synthesis, Structure, Theoretical Studies, and Ligand Exchange Reactions of Monomeric, T-Shaped Arylpalladium(II) Halide Complexes with an Additional, Weak Agostic Interaction
James P. Stambuli; Christopher D. Incarvito; Michael Bühl; John F. Hartwig; Journal of the American Chemical Society 126 (2004) 1184–1194; doi:10.1021/ja037928m

data_4100758
_publ_section_title
;
Synthesis, Structure, Theoretical Studies, and Ligand Exchange Reactions of
Monomeric, T-Shaped Arylpalladium(II) Halide Complexes with an Additional,
Weak Agostic Interaction
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1184
_journal_page_last               1194
_journal_paper_doi               10.1021/ja037928m
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C54 H52 Br Fe P Pd'
_chemical_formula_weight         974.09
_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                 116.14(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.380(3)
_cell_length_b                   18.945(4)
_cell_length_c                   17.221(3)
_cell_measurement_temperature    183(2)
_cell_volume                     4504.4(16)
_diffrn_ambient_temperature      183(2)
_exptl_crystal_density_diffrn    1.436
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4100758