Chlorido(6,7-dimethyl-2,3-dipyridin-2-ylquinoxaline-κ^2^<i>N</i>,<i>N</i>')(η^6^-1,2,4,5-tetramethylbenzene)ruthenium(II) hexafluorophosphate acetonitrile solvate
Therrien, Bruno; Süss-Fink, Georg; Acta Crystallographica Section E 63 (2007) m1627–m1627; doi:10.1107/S1600536807021861

data_2213692
_publ_section_title
;Chlorido(6,7-dimethyl-2,3-dipyridin-2-ylquinoxaline-\k^2^<i>N</i>,<i>N</i>')(\h^6^-1,2,4,5-tetramethylbenzene)ruthenium(II)
 hexafluorophosphate acetonitrile solvate
;
_journal_coeditor_code           BT2357
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1627
_journal_page_last               m1627
_journal_paper_doi               10.1107/S1600536807021861
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Ru Cl (C10 H14) (C20 H16 N4)] P F6, C2 H3 N'
_chemical_formula_moiety         'C30 H30 Cl N4 Ru +, F6 P -, C2 H3 N'
_chemical_formula_sum            'C32 H33 Cl F6 N5 P Ru'
_chemical_formula_weight         769.12
_chemical_name_systematic
;
Chlorido(6,7-dimethyl-2,3-dipyridin-2-ylquinoxaline-\k^2^N,N')(\h^6^-
1,2,4,5-tetramethylbenzene)ruthenium(II) hexafluorophosphate acetonitrile
solvate
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.140(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1725(11)
_cell_length_b                   25.6651(17)
_cell_length_c                   10.1222(9)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.95
_cell_measurement_theta_min      2.05
_cell_volume                     3318.4(5)
_computing_cell_refinement       'CELL (Stoe, 2000)'
_computing_data_collection       'EXPOSE (Stoe, 2000)'
_computing_data_reduction        'INTEGRATE (Stoe, 2000)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2001)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2001)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 0.81\%A
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'phi oscillation'
_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  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13015
_diffrn_reflns_theta_full        25.95
_diffrn_reflns_theta_max         25.95
_diffrn_reflns_theta_min         2.42
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.666
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.266
_refine_ls_abs_structure_details 'Flack  (1983), 2912 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         6142
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0257
_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^)+(0.0420P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0614
_refine_ls_wR_factor_ref         0.0635
_reflns_number_gt                5710
_reflns_number_total             6142
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2357.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2213692
_cod_database_fobs_code          2213692