Bis(2,2'-bipyridine)(pyridin-2-olato)ruthenium(II) hexafluoridophosphate benzene hemisolvate
Hamaguchi, Tomohiko; Ando, Isao; Acta Crystallographica Section E 67 (2011) m1687–; doi:10.1107/S1600536811045454

data_2233029
_publ_section_title
;
 Bis(2,2'-bipyridine)(pyridin-2-olato)ruthenium(II) hexafluoridophosphate
 benzene hemisolvate
;
_journal_coeditor_code           YK2024
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1687
_journal_paper_doi               10.1107/S1600536811045454
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Ru (C5 H4 N O) (C10 H8 N2)2] P F6, 0.5C6 H6'
_chemical_formula_moiety         'C25 H20 N5 O Ru +, F6 P -, 0.5(C6 H6)'
_chemical_formula_sum            'C28 H23 F6 N5 O P Ru'
_chemical_formula_weight         688.53
_chemical_name_systematic
;
Bis(2,2'-bipyridine)(pyridin-2-olato)ruthenium(II) hexafluoridophosphate
benzene hemisolvate
;
_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                 113.3866(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.4180(4)
_cell_length_b                   17.5316(4)
_cell_length_c                   16.8375(3)
_cell_measurement_reflns_used    24054
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      3.04
_cell_volume                     5802.9(2)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 2002)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 2002)'
_computing_data_reduction        'RAPID-AUTO (Rigaku, 2002)'
_computing_molecular_graphics
;
<i>Yadokari-XG</i>  (Wakita, 2001; Kabuto <i>et al.</i>, 2009)
and ORTEP-3 for Windows (Farrugia, 1997)
;
_computing_publication_material
;
<i>Yadokari-XG</i>  (Wakita, 2001; Kabuto <i>et al.</i>, 2009)
and
publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0206
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28444
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.665
_exptl_absorpt_correction_T_max  0.9365
_exptl_absorpt_correction_T_min  0.8461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Rigaku, 1995))'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2752
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.151
_refine_diff_density_min         -0.516
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         6649
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0467
_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^)+(0.0839P)^2^+20.9991P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1485
_refine_ls_wR_factor_ref         0.1550
_reflns_number_gt                6068
_reflns_number_total             6649
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            yk2024.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2233029
_cod_database_fobs_code          2233029