<i>cis</i>-Bis(2,2'-bipyridyl-κ^2^<i>N</i>,<i>N</i>')chloro(1-phenyl-4,4'-bipyridinium-κ<i>N</i>^1'^)ruthenium(II) bis(hexafluorophosphate)
Coe, Benjamin J.; Curati, Naomi R. M.; Grabowski, Simon R.; Horton, Peter N.; Hursthouse, Michael B.; Acta Crystallographica Section E 60 (2004) m1562–m1564; doi:10.1107/S1600536804024006

data_2204501
_publ_section_title
;<i>cis</i>-Bis(2,2'-bipyridyl-\k^2^<i>N</i>,<i>N</i>')chloro(1-phenyl-4,4'-bipyridinium-\k<i>N</i>^1'^)ruthenium(II)
 bis(hexafluorophosphate)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1562
_journal_page_last               m1564
_journal_paper_doi               10.1107/S1600536804024006
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Ru Cl (C16 H13 N2) (C10 H8 N2)2] (P F6)2'
_chemical_formula_moiety         'C36 H29 Cl N6 Ru 2+, 2F6 P -'
_chemical_formula_sum            'C36 H29 Cl F12 N6 P2 Ru'
_chemical_formula_weight         972.11
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 104.80(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.687(3)
_cell_length_b                   23.424(17)
_cell_length_c                   12.956(8)
_cell_measurement_reflns_used    8598
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     3723(4)
_computing_cell_refinement       'DENZO and COLLECT (Hooft, 1998)'
_computing_data_collection       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO and COLLECT'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1993)'
_computing_publication_material  reference?
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w scans to fill Ewald Sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0970
_diffrn_reflns_av_sigmaI/netI    0.0892
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            50477
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.07
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.678
_exptl_absorpt_correction_T_max  0.9800
_exptl_absorpt_correction_T_min  0.7828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV, Blessing, 1995, 1997)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.395
_refine_diff_density_min         -0.486
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         8537
_refine_ls_number_restraints     612
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1154
_refine_ls_R_factor_gt           0.0598
_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^)+(0.0483P)^2^+5.3619P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1108
_refine_ls_wR_factor_ref         0.1277
_reflns_number_gt                5485
_reflns_number_total             8537
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gh6001.cif
_cod_data_source_block           I
_cod_original_cell_volume        3722(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2204501
_cod_database_fobs_code          2204501