Redetermination of <i>cis</i>-diacetonitrilebis(2,2'-bipyridine)ruthenium(II) hexafluorophosphate
Xu, Feng; Huang, Wei; Acta Crystallographica Section E 63 (2007) m2114–m2114; doi:10.1107/S1600536807033065

data_2214904
_publ_section_title
;
 Redetermination of
 <i>cis</i>-diacetonitrilebis(2,2'-bipyridine)ruthenium(II)
 hexafluorophosphate
;
_journal_coeditor_code           WW2089
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2114
_journal_page_last               m2114
_journal_paper_doi               10.1107/S1600536807033065
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ru (C10 H8 N2)2 (C2 H3 N)2] (F6 P)2'
_chemical_formula_moiety         'C24 H22 N6 Ru, 2(F6 P)'
_chemical_formula_sum            'C24 H22 F12 N6 P2 Ru'
_chemical_formula_weight         785.49
_chemical_name_systematic
;
cis-diacetonitrilebis(2,2'-bipyridine)ruthenium(II) hexafluorophosphate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.201(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.2499(18)
_cell_length_b                   10.5008(11)
_cell_length_c                   16.6600(17)
_cell_measurement_reflns_used    1829
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      19.099
_cell_measurement_theta_min      2.274
_cell_volume                     3000.1(5)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0577
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7231
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_T_max  0.9305
_exptl_absorpt_correction_T_min  0.8920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.307
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         2641
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0479
_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^)+(0.0345P)^2^+1.5660P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.0982
_reflns_number_gt                1718
_reflns_number_total             2641
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ww2089.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2214904
_cod_database_fobs_code          2214904