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_4076059
_publ_section_title
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 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            'C42 H37 Cl3 F6 N O2 P3 Ru S'
_chemical_formula_weight         1034.12
_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                66.88(3)
_cell_angle_beta                 70.28(2)
_cell_angle_gamma                63.82(3)
_cell_formula_units_Z            2
_cell_length_a                   13.062(4)
_cell_length_b                   14.194(7)
_cell_length_c                   15.229(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2283.8(16)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6343
_diffrn_reflns_theta_full        57.99
_diffrn_reflns_theta_max         57.99
_diffrn_reflns_theta_min         3.22
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    6.340
_exptl_absorpt_correction_T_max  0.7850
_exptl_absorpt_correction_T_min  0.3797
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       0.00133(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_R_factor_all          0.0670
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0566P)^2^+3.1845P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1203
_reflns_number_gt                5045
_reflns_number_total             6343
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om050514csi20050622_052313.cif
_cod_data_source_block           Compound_2bCHCl3
_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.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' 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        2283.8(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4076059