LMucko/crystallography-open-database huggingface dataset:
; Organometallics  (2005) –; doi:10.1021/om050169r

data_4060564
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050169r
_journal_year                    2005
_chemical_formula_moiety         'C20 H27 Ir O6 S2 '
_chemical_formula_sum            'C20 H27 Ir O6 S2'
_chemical_formula_weight         619.77
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                70.386(9)
_cell_angle_beta                 73.927(10)
_cell_angle_gamma                71.420(9)
_cell_formula_units_Z            2
_cell_length_a                   8.5846
_cell_length_b                   10.7532
_cell_length_c                   14.1927
_cell_measurement_temperature    298.1
_cell_volume                     1148.43489(10)
_exptl_crystal_density_diffrn    1.792
_cod_original_formula_sum        'C20 H27 Ir O6 S2 '
_cod_database_code               4060564
; Organometallics  (2005) –; doi:10.1021/om050169r

data_4060565
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050169r
_journal_year                    2005
_chemical_formula_moiety         'C20 H31 Ir O4 S2 Si '
_chemical_formula_sum            'C20 H31 Ir O4 S2 Si'
_chemical_formula_weight         619.89
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                89.846(5)
_cell_angle_beta                 70.899(4)
_cell_angle_gamma                67.032(3)
_cell_formula_units_Z            2
_cell_length_a                   10.90150(10)
_cell_length_b                   11.1238(2)
_cell_length_c                   11.3765(4)
_cell_measurement_temperature    298.1
_cell_volume                     1187.83(5)
_exptl_crystal_density_diffrn    1.733
_cod_original_formula_sum        'C20 H31 Ir O4 S2 Si '
_cod_database_code               4060565
; Organometallics  (2005) –; doi:10.1021/om050169r

data_4060566
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050169r
_journal_year                    2005
_chemical_formula_moiety         'C35 H48 Cl2 Ir2 O8 S4 '
_chemical_formula_sum            'C35 H48 Cl2 Ir2 O8 S4'
_chemical_formula_weight         1180.35
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.1368(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.9309(5)
_cell_length_b                   13.0331(4)
_cell_length_c                   20.1731(7)
_cell_measurement_temperature    298.1
_cell_volume                     4528.6(2)
_exptl_crystal_density_diffrn    1.731
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C35 H48 Cl2 Ir2 O8 S4 '
_cod_database_code               4060566
; Organometallics  (2005) –; doi:10.1021/om050169r

data_4060567
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050169r
_journal_year                    2005
_chemical_formula_moiety         'C23 H36 Ir O9 P S2 '
_chemical_formula_sum            'C23 H36 Ir O9 P S2'
_chemical_formula_weight         743.85
_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                 103.0624(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.1750(8)
_cell_length_b                   31.572(3)
_cell_length_c                   11.2418(10)
_cell_measurement_temperature    298.1
_cell_volume                     2826.5(4)
_exptl_crystal_density_diffrn    1.748
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C23 H36 Ir O9 P S2 '
_cod_database_code               4060567
; Organometallics  (2005) –; doi:10.1021/om050169r

data_4060568
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050169r
_journal_year                    2005
_chemical_formula_moiety         'C20 H32 Cl Ir O4 S2 Si '
_chemical_formula_sum            'C20 H32 Cl Ir O4 S2 Si'
_chemical_formula_weight         656.35
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                100.320(2)
_cell_angle_beta                 103.658(2)
_cell_angle_gamma                97.870(2)
_cell_formula_units_Z            2
_cell_length_a                   7.8461(4)
_cell_length_b                   10.8280(5)
_cell_length_c                   16.3196(9)
_cell_measurement_temperature    298.1
_cell_volume                     1301.97(11)
_exptl_crystal_density_diffrn    1.674
_cod_original_formula_sum        'C20 H32 Cl Ir O4 S2 Si '
_cod_database_code               4060568
; Organometallics  (2005) –; doi:

data_4060569
_journal_name_full               Organometallics
_journal_year                    2005
_chemical_formula_sum            'C16 H24 Zr'
_chemical_formula_weight         307.57
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.0303(3)
_cell_length_b                   16.5205(7)
_cell_length_c                   21.9315(9)
_cell_measurement_temperature    98
_cell_volume                     2909.5(2)
_diffrn_ambient_temperature      98
_exptl_crystal_density_diffrn    1.404
_cod_database_code               4060569
Rate and Mechanism of the Reaction of (E)-PhCH=CH-CH(Ph)-OAc with Palladium(0) Complexes
Christian Amatore; Ali A. Bahsoun; Anny Jutand; Laure Mensah; Gilbert Meyer; Louis Ricard; Organometallics  (2005) –; doi:10.1021/om049420d

data_4060570
_publ_section_title
;
 Rate and Mechanism of the Reaction of (E)-PhCH=CH-CH(Ph)-OAc with
 Palladium(0) Complexes
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049420d
_journal_year                    2005
_chemical_formula_sum            'C51 H43 B F4 P2 Pd'
_chemical_formula_weight         911.00
_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            16
_cell_length_a                   19.5620(10)
_cell_length_b                   19.5850(10)
_cell_length_c                   44.0770(10)
_cell_measurement_temperature    150.0(10)
_cell_volume                     16886.9(13)
_diffrn_ambient_temperature      150.0(10)
_exptl_crystal_density_diffrn    1.433
_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               4060570
; Organometallics  (2006) –; doi:10.1021/om050375z

data_4060571
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050375z
_journal_year                    2006
_chemical_formula_sum            'C32 H42 S2 Si4'
_chemical_formula_weight         603.14
_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                87.39(1)
_cell_angle_beta                 72.44(1)
_cell_angle_gamma                87.36(0)
_cell_formula_units_Z            2
_cell_length_a                   11.395(1)
_cell_length_b                   11.788(1)
_cell_length_c                   14.173(1)
_cell_measurement_temperature    298(2)
_cell_volume                     1812.1(3)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.105
_cod_database_code               4060571
; Organometallics  (2006) –; doi:10.1021/om050375z

data_4060572
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050375z
_journal_year                    2006
_chemical_formula_sum            'C24 H38 O4 S2 Si4'
_chemical_formula_weight         567.02
_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                 91.19(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.452(4)
_cell_length_b                   20.239(4)
_cell_length_c                   11.850(4)
_cell_measurement_temperature    298(2)
_cell_volume                     3225.5(16)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.168
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4060572
; Organometallics  (2006) –; doi:10.1021/om050391w

data_4060573
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050391w
_journal_year                    2006
_chemical_formula_sum            'C79 H93 K O9.25 Os P3'
_chemical_formula_weight         1512.74
_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                105.875(11)
_cell_angle_beta                 97.4580(10)
_cell_angle_gamma                96.5680(10)
_cell_formula_units_Z            4
_cell_length_a                   12.7231(3)
_cell_length_b                   24.8384(4)
_cell_length_c                   25.0650(6)
_cell_measurement_temperature    100(2)
_cell_volume                     7460.6(3)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.347
_cod_database_code               4060573
; Organometallics  (2006) –; doi:10.1021/om050391w

data_4060574
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050391w
_journal_year                    2006
_chemical_formula_sum            'C68.5 H75 O0 Os P3 Sn'
_chemical_formula_weight         1300.08
_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                 112.980(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.9983(7)
_cell_length_b                   13.1898(6)
_cell_length_c                   22.8557(8)
_cell_measurement_temperature    120(2)
_cell_volume                     6105.4(4)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.414
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C68.50 H75 O0 Os P3 Sn'
_cod_database_code               4060574
Facile Synthesis and Structural Characterization of [Cp2Ti(IV)(NCX)2][AsF6]2 Complexes with Halogen Cyanides (X = Cl, Br, I)
Margret-Jane Crawford; Peter Mayer; Heinrich Nöth; Max Suter; Organometallics 25 (2006) 128–132; doi:10.1021/om050508g

data_4060575
_publ_section_title
;
Facile Synthesis and Structural Characterization of [Cp2Ti(IV)(NCX)2][AsF6]2
Complexes with Halogen Cyanides (X = Cl, Br, I)
;
_journal_name_full               Organometallics
_journal_page_first              128
_journal_page_last               132
_journal_paper_doi               10.1021/om050508g
_journal_volume                  25
_journal_year                    2006
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_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_length_a                   18.1491(3)
_cell_length_b                   8.17510(10)
_cell_length_c                   14.3414(2)
_cell_measurement_temperature    200(2)
_cell_volume                     2127.84(5)
_diffrn_ambient_temperature      200(2)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value '200(2)K' was changed to
'200(2)' - the value should be numeric and without a unit
designator.

'_diffrn_ambient_temperature' value '200(2)K' was
changed to '200(2)' - the value should be numeric and without a unit
designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4060575
Facile Synthesis and Structural Characterization of [Cp2Ti(IV)(NCX)2][AsF6]2 Complexes with Halogen Cyanides (X = Cl, Br, I)
Margret-Jane Crawford; Peter Mayer; Heinrich Noeth; Max Suter; Organometallics  (2006) –; doi:10.1021/om050508g

data_4060576
_publ_section_title
;
Facile Synthesis and Structural Characterization of [Cp2Ti(IV)(NCX)2][AsF6]2
Complexes with Halogen Cyanides (X = Cl, Br, I)
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050508g
_journal_year                    2006
_chemical_formula_sum            'C12 H10 As2 Br2 F12 N2 Ti'
_chemical_formula_weight         767.78
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.9869(19)
_cell_length_b                   8.3387(8)
_cell_length_c                   14.6221(15)
_cell_measurement_temperature    193(2)
_cell_volume                     2193.1(4)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    2.325
_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               4060576
Sasaki, Shigeru; Murakami, Fumiki; Yoshifuji, Masaaki; Organometallics 25 (2006) 140–147; doi:10.1021/om050522t

data_4060577
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              140
_journal_page_last               147
_journal_paper_doi               10.1021/om050522t
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C30 H36 Br3 P'
_chemical_formula_sum            'C30 H36 Br3 P'
_chemical_formula_weight         667.30
_chemical_melting_point          535.4(3)
_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                 100.06(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.812(2)
_cell_length_b                   21.432(3)
_cell_length_c                   13.712(2)
_cell_measurement_temperature    296.2
_cell_volume                     2839.4(8)
_exptl_crystal_density_diffrn    1.561
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '535.15-535.65' was changed to
'535.4(3)' - 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/c'
_cod_database_code               4060577
Sasaki, Shigeru; Murakami, Fumiki; Yoshifuji, Masaaki; Organometallics 25 (2006) 140–147; doi:10.1021/om050522t

data_4060578
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              140
_journal_page_last               147
_journal_paper_doi               10.1021/om050522t
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C28 H34 As I'
_chemical_formula_sum            'C28 H34 As I'
_chemical_formula_weight         572.40
_chemical_melting_point          484.4(3)
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                103.961(9)
_cell_angle_beta                 101.889(9)
_cell_angle_gamma                97.284(9)
_cell_formula_units_Z            2
_cell_length_a                   10.764(1)
_cell_length_b                   14.461(2)
_cell_length_c                   8.748(1)
_cell_measurement_temperature    296.2
_cell_volume                     1270.6(3)
_exptl_crystal_density_diffrn    1.496
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '484.15-484.65' was changed to
'484.4(3)' - 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               4060578
; Organometallics  (2006) –; doi:10.1021/om050549c

data_4060579
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050549c
_journal_year                    2006
_chemical_formula_moiety         'C14 H25  N2 Sn, CL'
_chemical_formula_sum            'C14 H25 Cl N2 Sn'
_chemical_formula_weight         375.50
_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                 113.9471(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8090(3)
_cell_length_b                   16.3150(5)
_cell_length_c                   10.8910(4)
_cell_measurement_temperature    150(2)
_cell_volume                     1592.90(9)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.566
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4060579
; Organometallics  (2006) –; doi:10.1021/om050549c

data_4060580
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050549c
_journal_year                    2006
_chemical_formula_moiety         'C16 H28 N2 O2 Sn'
_chemical_formula_sum            'C16 H28 N2 O2 Sn'
_chemical_formula_weight         399.09
_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                 99.1520(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4320(2)
_cell_length_b                   11.1520(2)
_cell_length_c                   17.7050(4)
_cell_measurement_temperature    150(2)
_cell_volume                     1838.60(7)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.442
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4060580
; Organometallics  (2006) –; doi:10.1021/om050622z

data_4060583
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050622z
_journal_year                    2006
_chemical_formula_structural
-[ph(Me)Si-\h^5^-C~5~H~4~(CO)Fe(CO)~2~Fe(CO)-\h^5^-C~5~H~4~Si(Me)ph]-
_chemical_formula_sum            'C28 H24 Fe2 O4 Si2'
_chemical_formula_weight         592.37
_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(0)
_cell_angle_beta                 102.03(3)
_cell_angle_gamma                90.00(0)
_cell_formula_units_Z            4
_cell_length_a                   9.526(2)
_cell_length_b                   13.921(3)
_cell_length_c                   20.577(4)
_cell_measurement_temperature    299(1)
_cell_volume                     2669(1)
_diffrn_ambient_temperature      299(1)
_exptl_crystal_density_diffrn    1.474
_refine_ls_R_factor_obs          0.045
_refine_ls_wR_factor_obs         0.060
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 36 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4060583
; Organometallics  (2006) –; doi:10.1021/om050622z

data_4060584
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050622z
_journal_year                    2006
_chemical_formula_sum            'C24 H32 Fe2 O4 Si2'
_chemical_formula_weight         552.38
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_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            8
_cell_length_a                   30.520(7)
_cell_length_b                   8.022(4)
_cell_length_c                   21.531(6)
_cell_measurement_temperature    293(2)
_cell_volume                     5271(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.392
_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               4060584