Rhodium and iridium complexes with thiolate and tertiary phosphine ligands. The synthesis and structures of trans-[Ir(SC6H3Cl2-2,6)(CO)(PPh3)2], [Rh2(?-SC6H3Pri3-2,4,6)2(CO)2(PPh3)2], [Rh2H2(?-SC6H4PPh2-2)2(CO)2(PPh3)2][BF4]2, and [Rh2I6(MeSC6H4PPh2-2)2]
Dilworth, Jonathan R.; Morales, David; Zheng, Yifan; Journal of the Chemical Society, Dalton Transactions  (2000) 3007–; doi:10.1039/b005588n

data_7010062
_publ_section_title
;
 Rhodium and iridium complexes with thiolate and tertiary phosphine
 ligands. The synthesis and structures of
 trans-[Ir(SC6H3Cl2-2,6)(CO)(PPh3)2],
 [Rh2(?-SC6H3Pri3-2,4,6)2(CO)2(PPh3)2],
 [Rh2H2(?-SC6H4PPh2-2)2(CO)2(PPh3)2][BF4]2, and [Rh2I6(MeSC6H4PPh2-2)2]
;
_journal_issue                   17
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3007
_journal_paper_doi               10.1039/b005588n
_journal_year                    2000
_chemical_formula_sum            'C19 H17 I3 P Rh S'
_chemical_formula_weight         791.97
_chemical_name_systematic
; 
 ? 
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.000(13)
_cell_angle_beta                 92.51
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.503(2)
_cell_length_b                   12.982(5)
_cell_length_c                   14.481(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2348.2(11)
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1994)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Delft-Instruments FAST TV Area Detector'
_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  0.0757
_diffrn_reflns_av_sigmaI/netI    0.1462
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6872
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    4.829
_exptl_crystal_density_diffrn    2.240
_exptl_crystal_description       cubic
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.324
_refine_diff_density_min         -1.104
_refine_diff_density_rms         0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.801
_refine_ls_goodness_of_fit_obs   1.003
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3276
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.801
_refine_ls_restrained_S_obs      1.003
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_obs          0.0430
_refine_ls_shift/esd_max         0.005
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0278P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0971
_refine_ls_wR_factor_obs         0.0925
_reflns_number_observed          1980
_reflns_number_total             3276
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b005588n.txt
_cod_data_source_block           compound(19)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0278P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0278P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7010062