A ruthenium complex with 1,5-diphenyl-3-thiocarbazone (dithizone) as monodentate ligands: bis(2,2'-bipyridyl-κ^2^<i>N</i>,<i>N</i>')bis(dithizonato-κ<i>S</i>)ruthenium(II)
Seamans, Gary; Walsh, Jerry L.; Krawiec, Mariusz; Pennington, William T.; Acta Crystallographica Section C 59 (2003) m268–m270; doi:10.1107/S0108270103009338

data_2013425
_publ_section_title
;A ruthenium complex with 1,5-diphenyl-3-thiocarbazone (dithizone) as
 monodentate ligands:
 bis(2,2'-bipyridyl-\k^2^<i>N</i>,<i>N</i>')bis(dithizonato-\k<i>S</i>)ruthenium(II)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m268
_journal_page_last               m270
_journal_paper_doi               10.1107/S0108270103009338
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Ru (C13 H11 N4 S)2 (C15 H8 N2)2]'
_chemical_formula_moiety         'C46 H38 N12 Ru1 S2'
_chemical_formula_sum            'C46 H38 N12 Ru S2'
_chemical_formula_weight         924.07
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 98.107(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.831(5)
_cell_length_b                   16.423(4)
_cell_length_c                   14.650(4)
_cell_measurement_reflns_used    12728
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      26.3714
_cell_measurement_theta_min      2.4245
_cell_volume                     4485(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection
'CrystalClear (Rigaku Corporation, 1998--2001)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    SHELXL97
_computing_publication_material  'SHELXL97, PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      300(2)
_diffrn_detector_area_resol_mean 14.6199
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Mercury CCD (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0829
_diffrn_reflns_av_sigmaI/netI    0.0547
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21449
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    0.490
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.5000
_exptl_crystal_size_mid          0.1500
_exptl_crystal_size_min          0.1500
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.262
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         4596
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0708
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0377P)^2^+13.5485P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1387
_reflns_number_gt                3497
_reflns_number_total             4596
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg1686.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4485.3(19)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C46 H38 N12 Ru1 S2'
_cod_database_code               2013425
_cod_database_fobs_code          2013425