Thiocarbamoyl Complexes of Ruthenium(II), Rhodium(III), and Iridium(III)
Hill, Anthony F.; Tocher, Derek A.; White, Andrew J. P.; Williams, David J.; Wilton-Ely, James D. E. T.; Organometallics 24 (2005) 5342–; doi:10.1021/om050514c

data_4076062
_publ_section_title
;
 Thiocarbamoyl Complexes of Ruthenium(II), Rhodium(III), and Iridium(III)
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              5342
_journal_paper_doi               10.1021/om050514c
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C46 H42 Cl20 Ir N P2 S2'
_chemical_formula_weight         1636.07
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                73.757(11)
_cell_angle_beta                 87.499(12)
_cell_angle_gamma                87.346(18)
_cell_formula_units_Z            2
_cell_length_a                   9.513(2)
_cell_length_b                   14.790(2)
_cell_length_c                   24.540(2)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.48
_cell_measurement_theta_min      2.53
_cell_volume                     3309.6(9)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.731
_diffrn_measured_fraction_theta_max 0.731
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0561
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            6949
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.87
_diffrn_standards_decay_%        46.53
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.968
_exptl_absorpt_correction_T_max  0.5589
_exptl_absorpt_correction_T_min  0.2582
_exptl_absorpt_correction_type   Semi-empirical
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'platy needles'
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.83
_exptl_crystal_size_mid          0.67
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.161
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_refine_ls_extinction_method     none
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_refine_ls_number_parameters     616
_refine_ls_number_reflns         6326
_refine_ls_number_restraints     681
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0883P)^2^+3.8893P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1242
_refine_ls_wR_factor_ref         0.1314
_reflns_number_gt                5306
_reflns_number_total             6326
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om050514csi20050622_052441.cif
_cod_data_source_block           Compound_12
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3309.7(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4076062