cis,cis,cis-Dichloridobis(N 4,N 4-dimethylpyridin-4-amine-κN 1)bis(dimethyl sulfoxide-κS)ruthenium(II)
Park, Esther H.; Ortiz, Sarah M.; Liang, Todd K.; Smucker, Bradley W.; IUCrData 9 (2024) x240191–; doi:10.1107/S2414314624001913

data_1571171
_publ_section_title
;
 cis,cis,cis-Dichloridobis(N 4,N 4-dimethylpyridin-4-amine-\kN
 1)bis(dimethyl sulfoxide-\kS)ruthenium(II)
;
_journal_coeditor_code           BH4082
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x240191
_journal_paper_doi               10.1107/S2414314624001913
_journal_volume                  9
_journal_year                    2024
_chemical_formula_iupac          '[Ru Cl2 (C7 H10 N2)2 (C2 H6 O S)2]'
_chemical_formula_moiety         'C18 H32 Cl2 N4 O2 Ru S2'
_chemical_formula_sum            'C18 H32 Cl2 N4 O2 Ru S2'
_chemical_formula_weight         572.56
_chemical_name_systematic
'<i>cis</i>,<i>cis</i>,<i>cis</i>-Dichloridobis(<i>N</i>^4^,<i>N</i>^4^-dimethylpyridin-4-amine-\k<i>N</i>^1^)bis(dimethyl sulfoxide-\k<i>S</i>)ruthenium(II)'
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           Olex2
_cell_angle_alpha                90
_cell_angle_beta                 90.617(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.31250(10)
_cell_length_b                   18.9072(4)
_cell_length_c                   15.7906(3)
_cell_measurement_reflns_used    31352
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.7100
_cell_measurement_theta_min      2.1550
_cell_volume                     2481.60(8)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2020)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2020)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2020)
;
_computing_molecular_graphics
;
Olex2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
Mercury 4.0 (Macrae <i>et al.</i>,  2020)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            122167
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         2.450
_diffrn_source                   'fine-focused sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.036
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.969
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlisPro (Rigaku OD, 2020) based on Clark & Reid (1995)]
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.348
_refine_diff_density_min         -0.871
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         5695
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0631P)^2^+9.1602P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1350
_refine_ls_wR_factor_ref         0.1481
_reflns_number_gt                4795
_reflns_number_total             5695
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bh4082.cif
_cod_data_source_block           I
_cod_database_code               1571171
_shelx_hkl_checksum              67300
_shelx_res_checksum              27821