LMucko/crystallography-open-database huggingface dataset:
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_4100850
_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_sum            'C17 H22 Mo'
_chemical_formula_weight         322.29
_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                 92.6584(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.0180(1)
_cell_length_b                   12.2151(4)
_cell_length_c                   19.3869(6)
_cell_measurement_temperature    150(1)
_cell_volume                     1423.61(7)
_diffrn_ambient_temperature      150(1)
_exptl_crystal_density_diffrn    1.504
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4100850
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_4100851
_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         'C16 H20 W'
_chemical_formula_sum            'C16 H20 W'
_chemical_formula_weight         396.17
_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                 92.3555(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7526(3)
_cell_length_b                   11.0920(4)
_cell_length_c                   12.3529(4)
_cell_measurement_temperature    150(1)
_cell_volume                     1335.16(8)
_diffrn_ambient_temperature      150(1)
_exptl_crystal_density_diffrn    1.971
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4100851
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_4100852
_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         'C26 H42 Ti'
_chemical_formula_sum            'C26 H42 Ti'
_chemical_formula_weight         402.50
_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                 96.6871(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3925(3)
_cell_length_b                   14.7287(3)
_cell_length_c                   16.6544(4)
_cell_measurement_temperature    150(1)
_cell_volume                     2288.28(10)
_diffrn_ambient_temperature      150(1)
_exptl_crystal_density_diffrn    1.168
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4100852
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_4100853
_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_sum            'C26 H40 Zr'
_chemical_formula_weight         443.80
_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                 109.4416(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.9263(2)
_cell_length_b                   11.1737(2)
_cell_length_c                   14.9173(2)
_cell_measurement_temperature    150(1)
_cell_volume                     2346.08(6)
_diffrn_ambient_temperature      150(1)
_exptl_crystal_density_diffrn    1.256
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4100853
; Journal of the American Chemical Society  (2005) –; doi:

data_4100854
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C38 H50 N2'
_chemical_formula_weight         534.80
_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                 94.874(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.563(3)
_cell_length_b                   5.5036(13)
_cell_length_c                   23.814(6)
_cell_measurement_temperature    100(2)
_cell_volume                     1510.0(6)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.176
_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               4100854
; Journal of the American Chemical Society  (2005) –; doi:

data_4100855
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C15 H13 N3'
_chemical_formula_weight         235.28
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.713(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.6093(18)
_cell_length_b                   6.4190(6)
_cell_length_c                   22.173(2)
_cell_measurement_temperature    100(2)
_cell_volume                     2462.6(4)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.269
_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      'C 2/c'
_cod_database_code               4100855
; Journal of the American Chemical Society  (2005) –; doi:

data_4100856
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C12 H15 N3 O'
_chemical_formula_weight         217.27
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.1861(8)
_cell_length_b                   10.2628(12)
_cell_length_c                   15.5477(17)
_cell_measurement_temperature    100(2)
_cell_volume                     1146.6(2)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.259
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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               4100856
; Journal of the American Chemical Society  (2005) –; doi:

data_4100857
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C22 H19 N3 O'
_chemical_formula_weight         341.40
_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                89.779(2)
_cell_angle_beta                 74.853(2)
_cell_angle_gamma                64.089(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5472(9)
_cell_length_b                   10.0099(10)
_cell_length_c                   10.6006(10)
_cell_measurement_temperature    100(2)
_cell_volume                     872.44(15)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.300
_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               4100857
; Journal of the American Chemical Society  (2005) –; doi:

data_4100858
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C21 H17 N3'
_chemical_formula_weight         311.38
_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                 117.3070(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8358(7)
_cell_length_b                   18.6733(13)
_cell_length_c                   10.1820(7)
_cell_measurement_temperature    100(2)
_cell_volume                     1661.7(2)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.245
_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               4100858
; Journal of the American Chemical Society  (2005) –; doi:

data_4100859
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C65 H71 Cl N7 O7 Ru S'
_chemical_formula_sum            'C65 H71 Cl N7 O7 Ru S'
_chemical_formula_weight         1230.87
_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                 113.78(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.363(4)
_cell_length_b                   19.578(4)
_cell_length_c                   19.987(4)
_cell_measurement_temperature    301(2)
_cell_volume                     6575(2)
_diffrn_ambient_temperature      301(2)
_exptl_crystal_density_diffrn    1.243
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4100859
Arthur J. Esswein; Adam S. Veige; Daniel G.Nocera; Journal of the American Chemical Society  (2005) –; doi:

data_4100860
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C27.38 H33.5 Cl2.5 F36 N3 O12 P6 Rh2'
_chemical_formula_weight         1760.84
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.475(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.716(9)
_cell_length_b                   12.743(9)
_cell_length_c                   39.700(15)
_cell_measurement_temperature    150(2)
_cell_volume                     11482(10)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    2.037
_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      'C 2/c'
_cod_original_formula_sum        'C27.38 H33.50 Cl2.50 F36 N3 O12 P6 Rh2'
_cod_database_code               4100860
Arthur J. Esswein; Adam S. Veige; Daniel G.Nocera; Journal of the American Chemical Society  (2005) –; doi:

data_4100861
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C27 H35 Cl2 F36 N3 O12 P6 Rh2'
_chemical_formula_weight         1740.12
_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                 100.247(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0479(11)
_cell_length_b                   17.4813(14)
_cell_length_c                   25.268(2)
_cell_measurement_temperature    193(2)
_cell_volume                     5671.6(8)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    2.038
_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               4100861
Arthur J. Esswein; Adam S. Veige; Daniel G.Nocera; Journal of the American Chemical Society  (2005) –; doi:

data_4100862
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C29 H38 Cl2 F36 N4 O12 P6 Rh2'
_chemical_formula_weight         1781.17
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.910(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.496(4)
_cell_length_b                   13.547(2)
_cell_length_c                   21.382(4)
_cell_measurement_temperature    193(2)
_cell_volume                     6513(2)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.817
_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      'C 2/c'
_cod_database_code               4100862
Arthur J. Esswein; Adam S. Veige; Daniel G.Nocera; Journal of the American Chemical Society  (2005) –; doi:

data_4100863
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C27 H35 Cl2 F36 N3 O12 P6 Rh2'
_chemical_formula_weight         1740.12
_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                98.106(2)
_cell_angle_beta                 93.609(2)
_cell_angle_gamma                109.725(2)
_cell_formula_units_Z            2
_cell_length_a                   11.5832(10)
_cell_length_b                   12.5020(11)
_cell_length_c                   21.6206(19)
_cell_measurement_temperature    193(2)
_cell_volume                     2897.2(4)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.995
_exptl_crystal_density_meas      0
_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               4100863
Arthur J. Esswein; Adam S. Veige; Daniel G.Nocera; Journal of the American Chemical Society  (2005) –; doi:

data_4100864
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C27 H30 Cl2 F36 O12 P6 Rh2'
_chemical_formula_weight         1693.05
_space_group_IT_number           122
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.8123(8)
_cell_length_b                   23.8123(8)
_cell_length_c                   20.0571(13)
_cell_measurement_temperature    150(2)
_cell_volume                     11372.9(9)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.978
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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               4100864
Arthur J. Esswein; Adam S. Veige; Daniel G.Nocera; Journal of the American Chemical Society  (2005) –; doi:

data_4100865
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C96 H102 Cl4 F72 Ir4 O24 P12'
_chemical_formula_weight         4290.02
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.8372(18)
_cell_length_b                   27.313(3)
_cell_length_c                   38.801(3)
_cell_measurement_temperature    100(2)
_cell_volume                     28441(4)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    2.004
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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      'F d d d'
_cod_database_code               4100865