Bis[2,4-bis(2-pyridyl-κ<i>N</i>)-6-(4-pyridyl)-1,3,5-triazine-κ<i>N</i>^3^]ruthenium(II) bis(hexafluorophosphate)
Hartshorn, Richard M.; Zibaseresht, Ramin; Robinson, Ward T.; Acta Crystallographica Section E 61 (2005) m981–m983; doi:10.1107/S1600536805012420

data_2205812
_publ_section_title
;Bis[2,4-bis(2-pyridyl-\k<i>N</i>)-6-(4-pyridyl)-1,3,5-triazine-\k<i>N</i>^3^]ruthenium(II)
 bis(hexafluorophosphate)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m981
_journal_page_last               m983
_journal_paper_doi               10.1107/S1600536805012420
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Ru (C18 H12 N6)2] (P F6)2'
_chemical_formula_moiety         'C36 H24 N12 Ru 2+, 2F6 P -'
_chemical_formula_sum            'C36 H24 F12 N12 P2 Ru'
_chemical_formula_weight         1015.68
_chemical_name_systematic
;
Bis[2,4-bis(2-pyridyl-\kN)-6-(4-pyridyl)-1,3,5-triazine-\kN^3^]ruthenium(II)
bis(hexafluorophosphate)
;
_space_group_IT_number           54
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2ac'
_symmetry_space_group_name_H-M   'P c c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.474(11)
_cell_length_b                   11.008(6)
_cell_length_c                   16.044(8)
_cell_measurement_reflns_used    8243
_cell_measurement_temperature    358(2)
_cell_measurement_theta_max      52.455
_cell_measurement_theta_min      4.878
_cell_volume                     3793(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      85(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21050
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.85
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.606
_exptl_absorpt_correction_T_max  0.9531
_exptl_absorpt_correction_T_min  0.7089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.779
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.536
_refine_diff_density_min         -1.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         3864
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0584
_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^)+(0.0303P)^2^+19.9599P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1295
_refine_ls_wR_factor_ref         0.1373
_reflns_number_gt                2935
_reflns_number_total             3864
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj6074.cif
_cod_data_source_block           I
_cod_database_code               2205812
_cod_database_fobs_code          2205812