LMucko/crystallography-open-database huggingface dataset:
3H-Benzophosphepine Complexes: Versatile Phosphinidene Precursors
Borst, Mark L. G.; Bulo, Rosa E.; Gibney, Daniele J.; Alem, Yonathan; de Kanter, Franciscus J. J.; Ehlers, Andreas W.; Schakel, Marius; Lutz, Martin; Spek, Anthony L.; Lammertsma, Koop; Journal of the American Chemical Society  (2005) –; doi:

data_4100989
_publ_section_title
;
3H-Benzophosphepine Complexes: Versatile
Phosphinidene Precursors
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C59 H62 Fe2 N Ni P3, C5 H7 N, 2(Cl O4)'
_chemical_formula_sum            'C64 H69 Cl2 Fe2 N2 Ni O8 P3'
_chemical_formula_weight         1328.43
_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                   14.8165(12)
_cell_length_b                   19.7066(15)
_cell_length_c                   19.9451(15)
_cell_measurement_temperature    100(2)
_cell_volume                     5823.6(8)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.515
_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               4100989
3H-Benzophosphepine Complexes: Versatile Phosphinidene Precursors
Borst, Mark L. G.; Bulo, Rosa E.; Gibney, Daniele J.; Alem, Yonathan; de Kanter, Franciscus J. J.; Ehlers, Andreas W.; Schakel, Marius; Lutz, Martin; Spek, Anthony L.; Lammertsma, Koop; Journal of the American Chemical Society  (2005) –; doi:

data_4100990
_publ_section_title
;
3H-Benzophosphepine Complexes: Versatile
Phosphinidene Precursors
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C26 H40 Cl N2 P Pd'
_chemical_formula_sum            'C26 H40 Cl N2 P Pd'
_chemical_formula_weight         553.44
_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                   8.9815(6)
_cell_length_b                   15.1441(11)
_cell_length_c                   19.2553(14)
_cell_measurement_temperature    150(2)
_cell_volume                     2619.0(3)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.404
_cod_database_code               4100990
3H-Benzophosphepine Complexes: Versatile Phosphinidene Precursors
Borst, Mark L. G.; Bulo, Rosa E.; Gibney, Daniele J.; Alem, Yonathan; de Kanter, Franciscus J. J.; Ehlers, Andreas W.; Schakel, Marius; Lutz, Martin; Spek, Anthony L.; Lammertsma, Koop; Journal of the American Chemical Society  (2005) –; doi:

data_4100991
_publ_section_title
;
3H-Benzophosphepine Complexes: Versatile
Phosphinidene Precursors
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C76 H104 Cl2 N4 P2 Pd2, C12 H12'
_chemical_formula_sum            'C88 H116 Cl2 N4 P2 Pd2'
_chemical_formula_weight         1575.49
_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                   11.440(2)
_cell_length_b                   16.326(3)
_cell_length_c                   41.174(8)
_cell_measurement_temperature    150(2)
_cell_volume                     7690(3)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.361
_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               4100991
Mechanistic Insights into an Unprecedented C-C Bond...
Thomas Cadenbach; Christian Gemel; Rochus Schmid; Roland Fischer; Journal of the American Chemical Society  (2005) –; doi:

data_4100992
_publ_section_title
;
Mechanistic Insights into an Unprecedented C-C Bond...
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C20 H31 Rh'
_chemical_formula_weight         374.36
_space_group_IT_number           61
_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                   10.433(2)
_cell_length_b                   14.876(3)
_cell_length_c                   23.811(4)
_cell_measurement_temperature    103(2)
_cell_volume                     3695.6(12)
_diffrn_ambient_temperature      103(2)
_exptl_crystal_density_diffrn    1.346
_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               4100992
Mechanistic Insights into an Unprecedented C-C Bond...
Thomas Cadenbach; Christian Gemel; Rochus Schmid; Roland Fischer; Journal of the American Chemical Society  (2005) –; doi:

data_4100993
_publ_section_title
;
Mechanistic Insights into an Unprecedented C-C Bond...
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C27 H38 Ga Rh'
_chemical_formula_weight         535.20
_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                 94.18(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.086(2)
_cell_length_b                   18.853(5)
_cell_length_c                   28.918(11)
_cell_measurement_temperature    101(2)
_cell_volume                     4940(3)
_diffrn_ambient_temperature      103(2)
_exptl_crystal_density_diffrn    1.439
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4100993
Mechanistic Insights into an Unprecedented C-C Bond...
Thomas Cadenbach; Christian Gemel; Rochus Schmid; Roland Fischer; Journal of the American Chemical Society  (2005) –; doi:

data_4100994
_publ_section_title
;
Mechanistic Insights into an Unprecedented C-C Bond...
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C27 H38 Ga Rh'
_chemical_formula_weight         535.20
_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                 94.18(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.086(2)
_cell_length_b                   18.853(5)
_cell_length_c                   28.918(11)
_cell_measurement_temperature    101(2)
_cell_volume                     4940(3)
_diffrn_ambient_temperature      103(2)
_exptl_crystal_density_diffrn    1.439
_cod_duplicate_entry             4100993
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4100994
; Journal of the American Chemical Society  (2005) –; doi:

data_4100995
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C14 H19 I O5'
_chemical_formula_sum            'C14 H19 I O5'
_chemical_formula_weight         394.21
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.94(1)
_cell_length_b                   10.564(4)
_cell_length_c                   25.499(3)
_cell_measurement_temperature    97.1
_cell_volume                     1599(3)
_exptl_crystal_density_diffrn    1.637
_cod_database_code               4100995
; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja045533c

data_4100996
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja045533c
_journal_year                    2006
_chemical_absolute_configuration ad
_chemical_formula_sum            'C119 H94 O P4 Pd2'
_chemical_formula_weight         1876.62
_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                 102.67(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.7103(19)
_cell_length_b                   23.907(5)
_cell_length_c                   20.636(4)
_cell_measurement_temperature    173(2)
_cell_volume                     4674.1(16)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.333
_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               4100996
; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja052707x

data_4100997
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja052707x
_journal_year                    2006
_chemical_formula_sum            'C72 H82 Fe2 N6'
_chemical_formula_weight         1143.14
_chemical_name_common            holjs30
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 126.8650(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.3553(12)
_cell_length_b                   19.5546(14)
_cell_length_c                   13.4403(10)
_cell_measurement_temperature    193(2)
_cell_volume                     3439.0(4)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.104
_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/m'
_cod_database_code               4100997
; Journal of the American Chemical Society  (2006) –; doi:

data_4100998
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2006
_chemical_formula_sum            'C58 H82 Fe2 N6'
_chemical_formula_weight         975.00
_chemical_name_common            holjv41
_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                 101.737(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.7937(12)
_cell_length_b                   17.3151(16)
_cell_length_c                   12.9685(12)
_cell_measurement_temperature    193(2)
_cell_volume                     2812.8(5)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.151
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4100998
; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja052707x

data_4100999
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja052707x
_journal_year                    2006
_chemical_formula_sum            'C86 H132 Fe2 N8'
_chemical_formula_weight         1389.70
_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                 96.299(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.363(4)
_cell_length_b                   21.255(6)
_cell_length_c                   29.433(8)
_cell_measurement_temperature    193(2)
_cell_volume                     8310(4)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.111
_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               4100999
; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja052707x

data_4101000
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja052707x
_journal_year                    2006
_chemical_formula_sum            'C92 H142 Fe2 N8 O'
_chemical_formula_weight         1487.84
_chemical_name_common            holjs72a
_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                 94.282(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5361(19)
_cell_length_b                   29.694(4)
_cell_length_c                   22.447(3)
_cell_measurement_temperature    193(2)
_cell_volume                     8997(2)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.098
_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               4101000
; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja052707x

data_4101001
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja052707x
_journal_year                    2006
_chemical_formula_sum            'C35 H47 Fe N2'
_chemical_formula_weight         551.60
_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                 91.155(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.8051(9)
_cell_length_b                   13.9950(9)
_cell_length_c                   16.1895(10)
_cell_measurement_temperature    193(2)
_cell_volume                     3127.2(3)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.172
_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               4101001
; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja052707x

data_4101002
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja052707x
_journal_year                    2006
_chemical_formula_sum            'C47 H56 Fe N2 P'
_chemical_formula_weight         735.76
_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                91.312(3)
_cell_angle_beta                 98.647(3)
_cell_angle_gamma                114.896(2)
_cell_formula_units_Z            2
_cell_length_a                   12.226(2)
_cell_length_b                   13.316(3)
_cell_length_c                   14.410(3)
_cell_measurement_temperature    193(2)
_cell_volume                     2094.0(7)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.167
_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               4101002
; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja052707x

data_4101003
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja052707x
_journal_year                    2006
_chemical_formula_sum            'C32 H41 Fe N2 O3'
_chemical_formula_weight         557.52
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.0433(9)
_cell_length_b                   21.5586(13)
_cell_length_c                   10.1035(6)
_cell_measurement_temperature    193(2)
_cell_volume                     3058.9(3)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.211
_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               4101003
; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja052707x

data_4101004
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja052707x
_journal_year                    2006
_chemical_formula_sum            'C37.2 H53 Fe N2 O2.2'
_chemical_formula_weight         619.27
_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                97.662(2)
_cell_angle_beta                 97.704(2)
_cell_angle_gamma                112.120(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6385(11)
_cell_length_b                   12.4655(15)
_cell_length_c                   16.2437(19)
_cell_measurement_temperature    193(2)
_cell_volume                     1755.4(4)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.172
_cod_original_formula_sum        'C37.20 H53 Fe N2 O2.20'
_cod_database_code               4101004
; Journal of the American Chemical Society  (2006) –; doi:10.1021/ja052707x

data_4101005
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja052707x
_journal_year                    2006
_chemical_formula_sum            'C74 H98 Fe2 N4 O2'
_chemical_formula_weight         1187.26
_chemical_name_common            holjs96
_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                 92.379(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7555(18)
_cell_length_b                   28.352(4)
_cell_length_c                   20.585(3)
_cell_measurement_temperature    193(2)
_cell_volume                     6854.7(18)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.150
_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               4101005