<i>cis</i>,<i>cis</i>-μ-2,3,5,6-Tetra-2-pyridylpyrazine-κ^3^<i>N</i>^1^,<i>N</i>^2^,<i>N</i>^6^:κ^3^<i>N</i>^3^,<i>N</i>^4^,<i>N</i>^5^-bis[dichloro(dimethyl sulfoxide-κ<i>S</i>)ruthenium(II)] dihydrate acetone disolvate
Hadadzadeh, Hassan; Yap, Glenn P. A.; Crutchley, Robert J.; Acta Crystallographica Section E 62 (2006) m2002–m2004; doi:10.1107/S1600536806028959

data_2209783
_publ_section_title
;<i>cis</i>,<i>cis</i>-\m-2,3,5,6-Tetra-2-pyridylpyrazine-\k^3^<i>N</i>^1^,<i>N</i>^2^,<i>N</i>^6^:\k^3^<i>N</i>^3^,<i>N</i>^4^,<i>N</i>^5^-bis[dichloro(dimethyl
 sulfoxide-\k<i>S</i>)ruthenium(II)] dihydrate acetone disolvate
;
_journal_coeditor_code           CF2045
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2002
_journal_page_last               m2004
_journal_paper_doi               10.1107/S1600536806028959
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Ru2 Cl4 (C24 H16 N6) (C2 H6 O S)2], 2C3 H6 O S, 2H2 O'
_chemical_formula_moiety         'C28 H28 Cl4 N6 O2 Ru2 S2, 2 C3 H6 O, 2 H2 O'
_chemical_formula_sum            'C34 H44 Cl4 N6 O6 Ru2 S2'
_chemical_formula_weight         1040.81
_chemical_name_systematic
;
cis,cis-\m-2,3,5,6-Tetra-2-pyridylpyrazine-
\k^3^N^1^,N^2^,N^6^:\k^3^N^3^,N^4^,N^5^-bis[dichloro(dimethyl
sulfoxide-\kS)ruthenium(II)] dihydrate acetone disolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                77.227(7)
_cell_angle_beta                 81.505(7)
_cell_angle_gamma                89.837(7)
_cell_formula_units_Z            2
_cell_length_a                   11.994(6)
_cell_length_b                   12.477(7)
_cell_length_c                   13.345(7)
_cell_measurement_reflns_used    1020
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.03
_cell_measurement_theta_min      2.54
_cell_volume                     1925.4(18)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 836.6
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       \w
_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  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20958
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.18
_diffrn_reflns_theta_min         1.58
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.224
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_correction_T_min  0.751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.203
_refine_diff_density_min         -1.285
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         8537
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0660
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.088P)^2^+20.0195P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1728
_refine_ls_wR_factor_ref         0.1761
_reflns_number_gt                7702
_reflns_number_total             8537
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf2045.cif
_cod_data_source_block           I
_cod_original_cell_volume        1925.3(18)
_cod_database_code               2209783
_cod_database_fobs_code          2209783