Crystal structure of bis[μ-(4-methoxyphenyl)methanethiolato-κ^2^<i>S</i>:<i>S</i>]bis[chlorido(η^6^-1-isopropyl-4-methylbenzene)ruthenium(II)] chloroform disolvate
Stíbal, David; Süss-Fink, Georg; Therrien, Bruno; Acta Crystallographica Section E 71 (2015) 1216–1218; doi:10.1107/S2056989015017399

data_2241075
_publ_section_title
;
 Crystal structure of
 bis[\m-(4-methoxyphenyl)methanethiolato-\k^2^<i>S</i>:<i>S</i>]bis[chlorido(\h^6^-1-isopropyl-4-methylbenzene)ruthenium(II)]
 chloroform disolvate
;
_journal_coeditor_code           WM5217
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1216
_journal_page_last               1218
_journal_paper_doi               10.1107/S2056989015017399
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Ru2 (C8 H9 O S)2 Cl2 (C10 H14)2], 2C H Cl3'
_chemical_formula_moiety         'C36 H46 Cl2 O2 Ru2 S2, 2(C H Cl3)'
_chemical_formula_sum            'C38 H48 Cl8 O2 Ru2 S2'
_chemical_formula_weight         1086.62
_chemical_name_systematic
;
Bis[\m-(4-methoxyphenyl)methanethiolato-\k^2^<i>S</i>:<i>S</i>]\
bis[chlorido(\h^6^-1-isopropyl-4-methylbenzene)ruthenium(II)]
chloroform disolvate
;
_space_group_IT_number           2
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_cell_length_a                   10.034(2)
_cell_length_b                   10.070(2)
_cell_length_c                   12.124(2)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.85
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_computing_cell_refinement
;
CELL (IPDS Software; Stoe & Cie, 2000)
;
_computing_data_collection
;
EXPOSE (IPDS Software; Stoe & Cie, 2000)
;
_computing_data_reduction
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INTEGRATE (IPDS Software; Stoe & Cie, 2000)
;
_computing_molecular_graphics
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ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
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SHELXL-2014/7 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL-2014/7 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS-97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 0.81
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'STOE IPDS'
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_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.314
_diffrn_reflns_theta_min         1.848
_exptl_absorpt_coefficient_mu    1.299
_exptl_absorpt_correction_T_max  0.819
_exptl_absorpt_correction_T_min  0.655
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
(Walker & Stuart, 1983)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.941
_refine_diff_density_min         -1.470
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         5787
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0470P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0917
_reflns_number_gt                4504
_reflns_number_total             5787
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           I
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