Crystal Structure of <i>Trans</i>(Cl),<i>cis</i>(S)-dichlorobis(dimethyl sulfoxide-<i>S</i>)(<i>N,N,N</i>′,<i>N</i>′-tetramethylethylenediamine)ruthenium(II)
TOYAMA, Mari; IWATSUKI, Satoshi; NAGAO, Noriharu; X-ray Structure Analysis Online 32 (2016) 25–; doi:10.2116/xraystruct.32.25

data_1551600
_publ_section_title
;
 Crystal Structure of
 &lt;i&gt;Trans&lt;/i&gt;(Cl),&lt;i&gt;cis&lt;/i&gt;(S)-dichlorobis(dimethyl
 sulfoxide-&lt;i&gt;S&lt;/i&gt;)(&lt;i&gt;N,N,N&lt;/i&gt;&#x2032;,&lt;i&gt;N&lt;/i&gt;&#x2032;-tetramethylethylenediamine)ruthenium(II)
;
_journal_issue                   0
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              25
_journal_paper_doi               10.2116/xraystruct.32.25
_journal_volume                  32
_journal_year                    2016
_chemical_formula_moiety         'C10 H28 Cl2 N2 O2 Ru S2'
_chemical_formula_sum            'C10 H28 Cl2 N2 O2 Ru S2'
_chemical_formula_weight         444.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.415(6)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   8.616(5)
_cell_length_b                   22.925(12)
_cell_length_c                   8.991(5)
_cell_measurement_reflns_used    4870
_cell_measurement_temperature    173
_cell_measurement_theta_max      30.46
_cell_measurement_theta_min      2.88
_cell_volume                     1770.6(17)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.2'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0893
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            17988
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.530
_diffrn_reflns_theta_min         3.156
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.422
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             912.00
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_refine_diff_density_max         2.19
_refine_diff_density_min         -2.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     180
_refine_ls_number_reflns         4045
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0642P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1359
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3048
_reflns_number_total             4045
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            32_25_1.txt
_cod_data_source_block           trans_RuCl2_tmen_dmso2
_cod_original_cell_volume        1770.7(16)
_cod_database_code               1551600
_shelx_res_checksum              22107
_shelx_hkl_checksum              61150