LMucko/crystallography-open-database huggingface dataset:
Ni(II) Tol-BINAP-Catalyzed Enantioselective Orthoester Alkylations of N-Acylthiazolidinethiones
Evans, David A.; Thomson, Regan J.; Journal of the American Chemical Society 127 (2005) 10506–10507; doi:10.1021/ja053386s

data_4100545
_publ_section_title
;
 Ni(II) Tol-BINAP-Catalyzed Enantioselective Orthoester Alkylations
 of N-Acylthiazolidinethiones
;
_journal_coden_ASTM              JACSAT
_journal_issue                   30
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10506
_journal_page_last               10507
_journal_paper_doi               10.1021/ja053386s
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C44 H32 Cl2 Ni P2'
_chemical_formula_weight         752.25
_space_group_IT_number           96
_space_group_name_Hall           'P 4nw 2abw'
_space_group_name_H-M_alt        'P 43 21 2'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.647(3)
_cell_length_b                   11.647(3)
_cell_length_c                   26.381(8)
_cell_measurement_temperature    213(2)
_cell_volume                     3578.5(15)
_diffrn_ambient_temperature      213(2)
_exptl_crystal_density_diffrn    1.396
_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 

 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-09
;
_cod_database_code               4100545
; Journal of the American Chemical Society  (2005) –; doi:

data_4100546
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C56 H30 Ag15 F33 N6 O22'
_chemical_formula_weight         3383.91
_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                104.4890(10)
_cell_angle_beta                 98.2790(10)
_cell_angle_gamma                102.2920(10)
_cell_formula_units_Z            2
_cell_length_a                   13.6928(8)
_cell_length_b                   15.6738(9)
_cell_length_c                   22.5620(13)
_cell_measurement_temperature    293(2)
_cell_volume                     4480.0(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.509
_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_H-M      P-1
_cod_database_code               4100546
; Journal of the American Chemical Society  (2005) –; doi:

data_4100547
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C28 H13 Ag8 B0 F18 N3 O14.5'
_chemical_formula_weight         1828.37
_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                 100.988(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6188(9)
_cell_length_b                   39.546(4)
_cell_length_c                   13.9061(14)
_cell_measurement_temperature    293(2)
_cell_volume                     4652.8(8)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.610
_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_original_formula_sum        'C28 H13 Ag8 B0 F18 N3 O14.50'
_cod_database_code               4100547
; Journal of the American Chemical Society  (2005) –; doi:

data_4100548
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C62 H18 Ag20 F42 N2 O37'
_chemical_formula_weight         4338.18
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 97.7480(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.6882(8)
_cell_length_b                   13.7871(9)
_cell_length_c                   32.499(2)
_cell_measurement_temperature    293(2)
_cell_volume                     5189.3(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.776
_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 2/c'
_cod_database_code               4100548
Long-Range Electronic Coupling of MM Quadruple Bonds (M = Mo or W) Via a 2,6-azulenedicarboxylate Bridge
Barybin, Mikhail V.; Chisholm, Malcolm H.; Dalal, Naresh S.; Holovics, Thomas C.; Patmore Nathan J.; Robinson, Randall E.; Zipse David J.; Journal of the American Chemical Society  (2005) –; doi:

data_4100549
_publ_section_title
;
 Long-Range Electronic Coupling of MM Quadruple Bonds
(M = Mo or W) Via a 2,6-azulenedicarboxylate Bridge
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C18 H20 O4'
_chemical_formula_sum            'C18 H20 O4'
_chemical_formula_weight         300.34
_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                 96.310(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.575(4)
_cell_length_b                   34.86(2)
_cell_length_c                   6.896(4)
_cell_measurement_temperature    100(2)
_cell_volume                     1571.0(17)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.270
_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               4100549
Long-Range Electronic Coupling of MM Quadruple Bonds (M = Mo or W) Via a 2,6-azulenedicarboxylate Bridge
Barybin, Mikhail V.; Chisholm, Malcolm H.; Dalal, Naresh S.; Holovics, Thomas C.; Patmore Nathan J.; Robinson, Randall E.; Zipse David J.; Journal of the American Chemical Society  (2005) –; doi:

data_4100550
_publ_section_title
;
 Long-Range Electronic Coupling of MM Quadruple Bonds
(M = Mo or W) Via a 2,6-azulenedicarboxylate Bridge
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C48 H40 F2 P3 Rh'
_chemical_formula_weight         850.62
_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                 99.343(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.865(4)
_cell_length_b                   10.424(3)
_cell_length_c                   29.519(8)
_cell_measurement_temperature    293(2)
_cell_volume                     3906.1(19)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.446
_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               4100550
Long-Range Electronic Coupling of MM Quadruple Bonds (M = Mo or W) Via a 2,6-azulenedicarboxylate Bridge
Barybin, Mikhail V.; Chisholm, Malcolm H.; Dalal, Naresh S.; Holovics, Thomas C.; Patmore Nathan J.; Robinson, Randall E.; Zipse David J.; Journal of the American Chemical Society  (2005) –; doi:

data_4100551
_publ_section_title
;
 Long-Range Electronic Coupling of MM Quadruple Bonds
(M = Mo or W) Via a 2,6-azulenedicarboxylate Bridge
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C66 H57 F P3 Rh'
_chemical_formula_weight         1064.94
_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                 100.2060(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.3165(7)
_cell_length_b                   19.8008(11)
_cell_length_c                   20.2300(11)
_cell_measurement_temperature    293(2)
_cell_volume                     5249.8(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.347
_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               4100551
Long-Range Electronic Coupling of MM Quadruple Bonds (M = Mo or W) Via a 2,6-azulenedicarboxylate Bridge
Barybin, Mikhail V.; Chisholm, Malcolm H.; Dalal, Naresh S.; Holovics, Thomas C.; Patmore Nathan J.; Robinson, Randall E.; Zipse David J.; Journal of the American Chemical Society  (2005) –; doi:

data_4100552
_publ_section_title
;
 Long-Range Electronic Coupling of MM Quadruple Bonds
(M = Mo or W) Via a 2,6-azulenedicarboxylate Bridge
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C58 H55 F O P3 Rh'
_chemical_formula_weight         982.84
_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                   9.702(6)
_cell_length_b                   22.373(13)
_cell_length_c                   22.947(13)
_cell_measurement_temperature    293(2)
_cell_volume                     4981(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.311
_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               4100552
Long-Range Electronic Coupling of MM Quadruple Bonds (M = Mo or W) Via a 2,6-azulenedicarboxylate Bridge
Barybin, Mikhail V.; Chisholm, Malcolm H.; Dalal, Naresh S.; Holovics, Thomas C.; Patmore Nathan J.; Robinson, Randall E.; Zipse David J.; Journal of the American Chemical Society  (2005) –; doi:

data_4100553
_publ_section_title
;
Long-Range Electronic Coupling of MM Quadruple Bonds
(M = Mo or W) Via a 2,6-azulenedicarboxylate Bridge
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C48 H41 F3 P3 Rh'
_chemical_formula_weight         870.63
_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                 95.7850(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4782(9)
_cell_length_b                   20.1446(14)
_cell_length_c                   16.0477(11)
_cell_measurement_temperature    293(2)
_cell_volume                     4013.3(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.441
_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               4100553
Long-Range Electronic Coupling of MM Quadruple Bonds (M = Mo or W) Via a 2,6-azulenedicarboxylate Bridge
Barybin, Mikhail V.; Chisholm, Malcolm H.; Dalal, Naresh S.; Holovics, Thomas C.; Patmore Nathan J.; Robinson, Randall E.; Zipse David J.; Journal of the American Chemical Society  (2005) –; doi:

data_4100554
_publ_section_title
;
 Long-Range Electronic Coupling of MM Quadruple Bonds
(M = Mo or W) Via a 2,6-azulenedicarboxylate Bridge
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C122 H108 N4 P8 Ru2, 2(F6 P), 2.5(C H2 Cl2)'
_chemical_formula_sum            'C124.5 H113 Cl5 F12 N4 P10 Ru2'
_chemical_formula_weight         2582.28
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   36.569(3)
_cell_length_b                   13.3334(11)
_cell_length_c                   26.1782(19)
_cell_measurement_temperature    100(2)
_cell_volume                     12764.2(18)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.344
_cod_original_formula_sum        'C124.50 H113 Cl5 F12 N4 P10 Ru2'
_cod_database_code               4100554
Long-Range Electronic Coupling of MM Quadruple Bonds (M = Mo or W) Via a 2,6-azulenedicarboxylate Bridge
Barybin, Mikhail V.; Chisholm, Malcolm H.; Dalal, Naresh S.; Holovics, Thomas C.; Patmore Nathan J.; Robinson, Randall E.; Zipse David J.; Journal of the American Chemical Society  (2005) –; doi:

data_4100555
_publ_section_title
;
 Long-Range Electronic Coupling of MM Quadruple Bonds
(M = Mo or W) Via a 2,6-azulenedicarboxylate Bridge
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C12 H9 Mn O3 S'
_chemical_formula_sum            'C12 H9 Mn O3 S'
_chemical_formula_weight         288.19
_chemical_melting_point          85.5(15)
_chemical_name_common
;
1,3-dimethylcyclopenta[c]thienyltricarbonylmanganese
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90.000(2)
_cell_angle_beta                 96.7940(19)
_cell_angle_gamma                90.000(2)
_cell_formula_units_Z            2
_cell_length_a                   6.4449(3)
_cell_length_b                   9.0872(4)
_cell_length_c                   9.9654(6)
_cell_measurement_temperature    90.0(2)
_cell_volume                     579.54(5)
_diffrn_ambient_temperature      90.0(2)
_exptl_crystal_density_diffrn    1.652
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '84-87' was changed to '85.5(15)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               4100555
Long-Range Electronic Coupling of MM Quadruple Bonds (M = Mo or W) Via a 2,6-azulenedicarboxylate Bridge
Barybin, Mikhail V.; Chisholm, Malcolm H.; Dalal, Naresh S.; Holovics, Thomas C.; Patmore Nathan J.; Robinson, Randall E.; Zipse David J.; Journal of the American Chemical Society  (2005) –; doi:

data_4100556
_publ_section_title
;
 Long-Range Electronic Coupling of MM Quadruple Bonds
(M = Mo or W) Via a 2,6-azulenedicarboxylate Bridge
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C22 H13 Mn O3 S'
_chemical_formula_sum            'C22 H13 Mn O3 S'
_chemical_formula_weight         412.32
_chemical_melting_point          155.5(15)
_chemical_name_common
;
1,3-diphenylcyclopenta[c]thienyltricarbonylmanganese
;
_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                66.5713(9)
_cell_angle_beta                 85.0370(9)
_cell_angle_gamma                76.7723(9)
_cell_formula_units_Z            4
_cell_length_a                   11.1212(2)
_cell_length_b                   13.2140(2)
_cell_length_c                   13.3159(3)
_cell_measurement_temperature    90.0(2)
_cell_volume                     1747.85(6)
_diffrn_ambient_temperature      90.0(2)
_exptl_crystal_density_diffrn    1.567
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '154-157' was changed to '155.5(15)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4100556
A Halogen Bonding-Based Heteroditopic Receptor for Alkali Metal Halides
Andrea Mele; Pierangelo Metrangolo; Hannes Neukirch; Tullio Pilati; Giuseppe Resnati; Journal of the American Chemical Society  (2005) –; doi:

data_4100557
_publ_section_title
;
A Halogen Bonding-Based Heteroditopic Receptor for Alkali Metal Halides
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_absolute_configuration ad
_chemical_formula_moiety         '(C30 H24 F12 I3 N Na O6) +1, I -1'
_chemical_formula_sum            'C30 H24 F12 I4 N Na O6'
_chemical_formula_weight         1253.09
_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                   13.0577(12)
_cell_length_b                   13.3559(14)
_cell_length_c                   22.142(2)
_cell_measurement_temperature    90(2)
_cell_volume                     3861.5(6)
_diffrn_ambient_temperature      90(2)
_exptl_crystal_density_diffrn    2.155
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'NO' changed to 'no' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (85 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4100557
; Journal of the American Chemical Society  (2005) –; doi:

data_4100558
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C32 H41 Cl2 Mo1 O5 P1'
_chemical_formula_sum            'C32 H41 Cl2 Mo O5 P'
_chemical_formula_weight         703.46
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.385(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.229(2)
_cell_length_b                   10.9352(17)
_cell_length_c                   20.058(3)
_cell_measurement_temperature    120(2)
_cell_measurement_wavelength     0.71073
_cell_volume                     3249.6(8)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.438
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4100558
; Journal of the American Chemical Society  (2005) –; doi:

data_4100559
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C26 H37 Mo1 O3 P1 S1'
_chemical_formula_sum            'C26 H37 Mo O3 P S'
_chemical_formula_weight         556.53
_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
_cell_angle_beta                 122.007(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.656(10)
_cell_length_b                   9.859(3)
_cell_length_c                   20.754(7)
_cell_measurement_temperature    120.0(1)
_cell_measurement_wavelength     0.71073
_cell_volume                     5319(3)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.39
_refine_diff_density_rms         0.16
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4100559