LMucko/crystallography-open-database huggingface dataset:
Two diatropic rearrangements in the irontricarbonyl complex of cycloheptatrienyl
Gridnev, Ilya D.; del Rosario, Mia Karenina C.; Organometallics  (2005) –; doi:10.1021/om050039i

data_4061405
_publ_section_title
;
Two diatropic rearrangements in the irontricarbonyl complex of cycloheptatrienyl
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050039i
_journal_year                    2005
_chemical_formula_moiety         'C28 H22 Fe O3 Sn '
_chemical_formula_sum            'C28 H22 Fe O3 Sn'
_chemical_formula_weight         581.02
_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                90.000(1)
_cell_angle_beta                 103.030(1)
_cell_angle_gamma                90.000(1)
_cell_formula_units_Z            4
_cell_length_a                   6.824(3)
_cell_length_b                   29.68(1)
_cell_length_c                   12.193(5)
_cell_measurement_temperature    173.2
_cell_volume                     2406.2(1)
_exptl_crystal_density_diffrn    1.604
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C28 H22 Fe O3 Sn '
_cod_database_code               4061405
Gridnev, Ilya D.; del Rosario, Mia Karenina C.; Organometallics  (2005) –; doi:10.1021/om050039i

data_4061406
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050039i
_journal_year                    2005
_chemical_formula_moiety         'C30 H22 O5 Ru2 Sn '
_chemical_formula_sum            'C30 H22 O5 Ru2 Sn'
_chemical_formula_weight         783.33
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 109.605(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.043(7)
_cell_length_b                   14.992(6)
_cell_length_c                   23.022(9)
_cell_measurement_temperature    223.1
_cell_volume                     5541.3(39)
_exptl_crystal_density_diffrn    1.878
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C30 H22 O5 Ru2 Sn '
_cod_database_code               4061406
The Gem-Dialkyl Effect as a Test for Preliminary Diphosphine Chelate Opening in a Reductive Elimination Reaction
Kathryn Arthur; Qi L. Wang; Nicole A. Smythe; Bridget A. ONeill; Dawn M. Bregel; Werner Kaminsky; Karen Goldberg; Kenneth G. Moloy; Organometallics  (2005) –; doi:10.1021/om0500467

data_4061407
_publ_section_title
;
The Gem-Dialkyl Effect as a Test for Preliminary Diphosphine Chelate
Opening in a Reductive Elimination Reaction
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0500467
_journal_year                    2005
_chemical_formula_moiety         '2(C29 H32 P2 Pt), C7 H8'
_chemical_formula_sum            'C65 H72 P4 Pt2'
_chemical_formula_weight         1367.27
_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                 120.5791(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.1540(2)
_cell_length_b                   14.9520(3)
_cell_length_c                   18.4300(3)
_cell_measurement_temperature    130(2)
_cell_volume                     2883.44(9)
_diffrn_ambient_temperature      130(2)
_exptl_crystal_density_diffrn    1.575
_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               4061407
; Organometallics  (2005) –; doi:10.1021/om050060j

data_4061408
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050060j
_journal_year                    2005
_chemical_formula_sum            'C31 H22 Co2 O6 P2'
_chemical_formula_weight         670.29
_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                 92.199(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4249(8)
_cell_length_b                   13.7370(11)
_cell_length_c                   20.5729(15)
_cell_measurement_temperature    293(2)
_cell_volume                     2944.0(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.512
_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               4061408
; Organometallics  (2005) –; doi:10.1021/om050060j

data_4061409
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050060j
_journal_year                    2005
_chemical_formula_sum            'C45 H45 Co2 O4 P3'
_chemical_formula_weight         860.58
_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                 91.1690(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.0309(9)
_cell_length_b                   18.7606(12)
_cell_length_c                   16.4738(11)
_cell_measurement_temperature    293(2)
_cell_volume                     4335.5(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.318
_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               4061409
; Organometallics  (2005) –; doi:10.1021/om050063w

data_4061410
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050063w
_journal_year                    2005
_chemical_formula_moiety         'C25 H35 Cl3 N4 O Ti'
_chemical_formula_sum            'C25 H35 Cl3 N4 O Ti'
_chemical_formula_weight         561.82
_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                 96.706(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6958(2)
_cell_length_b                   18.5980(3)
_cell_length_c                   13.0171(2)
_cell_measurement_temperature    295
_cell_volume                     2812.09(8)
_diffrn_ambient_temperature      295
_exptl_crystal_density_diffrn    1.327
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4061410
; Organometallics  (2005) –; doi:10.1021/om050063w

data_4061411
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050063w
_journal_year                    2005
_chemical_formula_moiety         'C31 H53 N7 O Ti, 0.5(C6 H14)'
_chemical_formula_sum            'C34 H60 N7 O Ti'
_chemical_formula_weight         630.79
_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                108.529(1)
_cell_angle_beta                 107.328(1)
_cell_angle_gamma                103.069(1)
_cell_formula_units_Z            2
_cell_length_a                   10.7759(2)
_cell_length_b                   13.7408(3)
_cell_length_c                   14.4792(3)
_cell_measurement_temperature    100
_cell_volume                     1814.58(6)
_diffrn_ambient_temperature      100
_exptl_crystal_density_diffrn    1.154
_cod_database_code               4061411
; Organometallics  (2005) –; doi:10.1021/om050063w

data_4061412
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050063w
_journal_year                    2005
_chemical_formula_moiety         'C27 H41 Cl2 N5 O Ti, C7 H8'
_chemical_formula_sum            'C34 H49 Cl2 N5 O Ti'
_chemical_formula_weight         662.58
_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                 94.777(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8927(2)
_cell_length_b                   17.6351(3)
_cell_length_c                   16.4832(3)
_cell_measurement_temperature    295
_cell_volume                     3734.7(1)
_diffrn_ambient_temperature      295
_exptl_crystal_density_diffrn    1.178
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4061412
; Organometallics  (2005) –; doi:10.1021/om050079m

data_4061415
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050079m
_journal_year                    2005
_chemical_formula_sum            'C21 H42 B10 N3 P Ti'
_chemical_formula_weight         523.55
_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                106.77(3)
_cell_angle_beta                 91.85(3)
_cell_angle_gamma                98.91(3)
_cell_formula_units_Z            4
_cell_length_a                   11.144(2)
_cell_length_b                   15.657(3)
_cell_length_c                   17.844(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2935.3(10)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.185
_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               4061415
; Organometallics  (2005) –; doi:10.1021/om050079m

data_4061416
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050079m
_journal_year                    2005
_chemical_formula_sum            'C21 H42 B10 N3 P Zr'
_chemical_formula_weight         566.87
_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                   9.0881(18)
_cell_length_b                   15.854(3)
_cell_length_c                   20.741(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2988.4(10)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.260
_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               4061416
; Organometallics  (2005) –; doi:10.1021/om050079m

data_4061417
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050079m
_journal_year                    2005
_chemical_formula_sum            'C21 H42 B10 Hf N3 P'
_chemical_formula_weight         654.14
_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                   9.0829(18)
_cell_length_b                   15.803(3)
_cell_length_c                   20.704(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2971.8(10)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.462
_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               4061417
; Organometallics  (2005) –; doi:10.1021/om050079m

data_4061418
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050079m
_journal_year                    2005
_chemical_formula_sum            'C25 H50 B10 Hf N3 P'
_chemical_formula_weight         710.24
_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                 101.1510(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2717(5)
_cell_length_b                   17.7991(9)
_cell_length_c                   21.3392(11)
_cell_measurement_temperature    293(2)
_cell_volume                     3455.1(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.365
_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               4061418
; Organometallics  (2005) –; doi:10.1021/om050079m

data_4061419
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050079m
_journal_year                    2005
_chemical_formula_sum            'C44 H60 B10 N7 O3 P Zr'
_chemical_formula_weight         965.28
_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                102.192(2)
_cell_angle_beta                 91.256(2)
_cell_angle_gamma                102.5000(10)
_cell_formula_units_Z            2
_cell_length_a                   11.0333(7)
_cell_length_b                   12.1012(8)
_cell_length_c                   20.0853(13)
_cell_measurement_temperature    293(2)
_cell_volume                     2552.7(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.256
_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               4061419
; Organometallics  (2005) –; doi:10.1021/om050079m

data_4061420
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050079m
_journal_year                    2005
_chemical_formula_sum            'C33 H70 B10 Li2 N O8 P'
_chemical_formula_weight         761.85
_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                77.524(3)
_cell_angle_beta                 78.818(3)
_cell_angle_gamma                69.933(2)
_cell_formula_units_Z            2
_cell_length_a                   10.8963(12)
_cell_length_b                   14.7517(16)
_cell_length_c                   16.3540(17)
_cell_measurement_temperature    293(2)
_cell_volume                     2390.2(4)
_diffrn_ambient_temperature      293(2)
_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               4061420
Wilson, Scott R.; Prussak-Wieckowska, Teresa; Organometallics  (2005) –; doi:10.1021/om050084q

data_4061421
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050084q
_journal_year                    2005
_chemical_formula_moiety         'C31 H42 Au N Os P Si2, B F4'
_chemical_formula_sum            'C31 H42 Au B F4 N Os P Si2'
_chemical_formula_weight         989.78
_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                104.166(4)
_cell_angle_beta                 106.647(4)
_cell_angle_gamma                98.880(4)
_cell_formula_units_Z            2
_cell_length_a                   10.623(3)
_cell_length_b                   12.484(3)
_cell_length_c                   15.080(4)
_cell_measurement_temperature    193(2)
_cell_volume                     1802.9(8)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.823
_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_sg_symbol_Hall     '-P 1 '
_cod_database_code               4061421
Wilson, Scott R.; Prussak-Wieckowska, Teresa; Organometallics  (2005) –; doi:10.1021/om050084q

data_4061422
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050084q
_journal_year                    2005
_chemical_formula_moiety         'C13 H28 N Os Si2 1+, C F3 O3 S 1-'
_chemical_formula_sum            'C14 H28 F3 N O3 Os S Si2'
_chemical_formula_weight         593.81
_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                 96.433(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.963(3)
_cell_length_b                   10.605(3)
_cell_length_c                   22.625(7)
_cell_measurement_temperature    193(2)
_cell_volume                     2613.8(14)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.509
_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               4061422
Chiral Rhodium(I) and Iridium(I) Amino-Olefin Complexes: pK~a~, N–H Bond Dissociation Energy, and Catalytic Transfer Hydrogenation
Maire, Pascal; Breher, Frank; Schönberg, Hartmut; Grützmacher, Hansjörg; Organometallics 24 (2005) 3207–3218; doi:10.1021/om0500927

data_4061423
_publ_section_title
;
 Chiral Rhodium(I) and Iridium(I) Amino-Olefin Complexes: pK~a~, N--H Bond
 Dissociation Energy, and Catalytic Transfer Hydrogenation
;
_journal_coden_ASTM              JOCEAH
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3207
_journal_page_last               3218
_journal_paper_doi               10.1021/om0500927
_journal_volume                  24
_journal_year                    2005
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C36 H34 N2 Rh, C F3 O3 S, C H2 Cl2'
_chemical_formula_sum            'C38 H36 Cl2 F3 N2 O3 Rh S'
_chemical_formula_weight         831.56
_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_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                   13.277(2)
_cell_length_b                   15.354(3)
_cell_length_c                   17.415(3)
_cell_measurement_temperature    250(2)
_cell_volume                     3550.0(10)
_diffrn_ambient_temperature      250(2)
_exptl_crystal_density_diffrn    1.556
_cod_original_sg_symbol_Hall     P2ac2ab
_cod_database_code               4061423