[1,3-Bis(2-pyridylimino)isoindolinato-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'']chloro(1,2-dicyanobenzene-κ<i>N</i>)(dimethyl sulfoxide-κ<i>S</i>)ruthenium(II)
Tamil Selvi Pitchumony; Helen Stoeckli-Evans; Acta Crystallographica Section E 61 (2005) m69–m71; doi:10.1107/S1600536804031812

data_2204874
_publ_section_title
;[1,3-Bis(2-pyridylimino)isoindolinato-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'']chloro(1,2-dicyanobenzene-\k<i>N</i>)(dimethyl
 sulfoxide-\k<i>S</i>)ruthenium(II)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m69
_journal_page_last               m71
_journal_paper_doi               10.1107/S1600536804031812
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Ru (C18 H12 N5) Cl (C8 H4 N2) (C2 H6 O S)]'
_chemical_formula_moiety         'C28 H22 Cl N7 O Ru S'
_chemical_formula_sum            'C28 H22 Cl N7 O Ru S'
_chemical_formula_weight         641.11
_chemical_name_systematic
;[1,3-Bis(2-pyridylimino)isoindolinato-\k^3^N,N',N'']chloro(1,2-dicyanobenzene-
\kN)(dimethyl
 sulfoxide-\kS)ruthenium(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.538(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5299(5)
_cell_length_b                   12.9081(5)
_cell_length_c                   17.4774(9)
_cell_measurement_reflns_used    40303
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      29.61
_cell_measurement_theta_min      1.77
_cell_volume                     2593.0(2)
_computing_cell_refinement       X-Area
_computing_data_collection       'X-Area (Stoe & Cie, 2004)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2004)'
_computing_molecular_graphics    'PLATON  (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       '2-circle gonimometer'
_diffrn_measurement_device_type  'Stoe IPDS-II'
_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  0.0433
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            37823
_diffrn_reflns_theta_full        29.56
_diffrn_reflns_theta_max         29.56
_diffrn_reflns_theta_min         1.96
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.826
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(MULrefABS in PLATON; Spek, 2003)'
_exptl_crystal_colour            dark_red
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.984
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         7199
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0441P)^2^+3.0086P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.0942
_reflns_number_gt                6291
_reflns_number_total             7199
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6427.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2204874
_cod_database_fobs_code          2204874