Di-μ-benzenethiolato-μ-chlorido-bis{hydrido[(<i>S</i>)-({-})-2,2'-bis(di-<i>p</i>-tolylphosphanyl)-1,1'-binaphthyl]iridium(III)} chloride 1,2-dichloroethane disolvate
Tsuneaki Yamagata; Kazunori Hoshida; Aika Iseki; Kazuhide Tani; Acta Crystallographica Section E 63 (2007) m918–m920; doi:10.1107/S1600536807008665

data_2212560
_publ_section_title
;Di-\m-benzenethiolato-\m-chlorido-bis{hydrido[(<i>S</i>)-({-})-2,2'-bis(di-<i>p</i>-tolylphosphanyl)-1,1'-binaphthyl]iridium(III)}
 chloride 1,2-dichloroethane disolvate
;
_journal_coeditor_code           HB2272
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m918
_journal_page_last               m920
_journal_paper_doi               10.1107/S1600536807008665
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Ir2 Cl H2 (C6 H5 S)2 (C48 H40 P2)2] Cl, 2C2  H4 Cl2'
_chemical_formula_moiety         'C108 H92 Cl P4 Ir2 S2 +, Cl -, 2(C2 H4 Cl2)'
_chemical_formula_sum            'C112 H100 Cl6 Ir2 P4 S2'
_chemical_formula_weight         2231.02
_chemical_name_systematic
;
Di-\m-benzenethiolato-\m-chlorido-bis{hydrido[(S)-(-)-2,2'-bis(di-<i>p</i>-
tolylphosphanyl)-1,1'-binaphthyl]iridium(III)} chloride 1,2-dichloroethane
disolvate
;
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.8773(3)
_cell_length_b                   21.1322(4)
_cell_length_c                   27.4623(4)
_cell_measurement_reflns_used    253402
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      32.58
_cell_measurement_theta_min      1.48
_cell_volume                     9794.6(3)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'PROCESS in TEXSAN  (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1999)'
_computing_publication_material  'modified SHELXL97'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF99 (Beurskens <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0848
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            103545
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    3.035
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.839
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(NUMABS; Higashi, 1998)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4480
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.616
_refine_diff_density_min         -1.237
_refine_ls_abs_structure_details 'Flack (1983), 5178 Friedel pairs'
_refine_ls_abs_structure_Flack   0.007(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         11258
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0400
_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^)+(0.0487P)^2^+60.5557P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.0981
_reflns_number_gt                10700
_reflns_number_total             11258
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2272.cif
_cod_data_source_block           I
_cod_original_cell_volume        9794.5(3)
_cod_database_code               2212560
_cod_database_fobs_code          2212560