<i>cis</i>-Bis(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')bis(pyridin-4-amine-κ<i>N</i>^1^)ruthenium(II) bis(hexafluoridophosphate) acetonitrile monosolvate
Camilo, Mariana R.; Martins, Felipe T.; Malta, Valéria R. S.; Ellena, Javier; Carlos, Rose M.; Acta Crystallographica Section E 69 (2013) m77–m78; doi:10.1107/S1600536812052002

data_2237270
_publ_section_title
;
 <i>cis</i>-Bis(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')bis(pyridin-4-amine-\k<i>N</i>^1^)ruthenium(II)
 bis(hexafluoridophosphate) acetonitrile monosolvate
;
_journal_coeditor_code           BG2496
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m77
_journal_page_last               m78
_journal_paper_doi               10.1107/S1600536812052002
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac
'[Ru (C10 H8 N2)2 (C5 H6 N2)2] (P F6)2, C2 H3 N'
_chemical_formula_moiety         'C30 H28 N8 Ru 2+, 2(F6 P -), C2 H3 N'
_chemical_formula_sum            'C32 H31 F12 N9 P2 Ru'
_chemical_formula_weight         932.67
_chemical_name_systematic
;
<i>cis</i>-Bis(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')bis(pyridin-4-amine-
\k<i>N</i>^1^)ruthenium(II) bis(hexafluoridophosphate) acetonitrile
monosolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                104.0730(10)
_cell_angle_beta                 99.114(2)
_cell_angle_gamma                107.761(2)
_cell_formula_units_Z            2
_cell_length_a                   10.8290(3)
_cell_length_b                   11.8890(3)
_cell_length_c                   16.1020(4)
_cell_measurement_reflns_used    14506
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.16
_cell_measurement_theta_min      2.94
_cell_volume                     1853.32(9)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14506
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         27.16
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    0.609
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.899
_refine_diff_density_min         -0.583
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         7906
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0810P)^2^+1.5061P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.148
_reflns_number_gt                6142
_reflns_number_total             7906
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bg2496.cif
_cod_data_source_block           I
_cod_original_cell_volume        1853.32(8)
_cod_database_code               2237270
_cod_database_fobs_code          2237270