<i>cis</i>-Bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')bis(pyridin-4-amine-κ<i>N</i>^1^)ruthenium(II) bis(hexafluoridophosphate)
Camilo, Mariana R.; Martins, Felipe T.; Malta, Valéria R. S.; Ellena, Javier; Carlos, Rose M.; Acta Crystallographica Section E 69 (2013) m75–m76; doi:10.1107/S1600536812051999

data_2237269
_publ_section_title
;
 <i>cis</i>-Bis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')bis(pyridin-4-amine-\k<i>N</i>^1^)ruthenium(II)
 bis(hexafluoridophosphate)
;
_journal_coeditor_code           BG2495
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m75
_journal_page_last               m76
_journal_paper_doi               10.1107/S1600536812051999
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Ru (C12 H8 N2)2 (C5 H6 N2)2] (P F6)2'
_chemical_formula_moiety         'C34 H28 N8 Ru 2+, 2(F6 P -)'
_chemical_formula_sum            'C34 H28 F12 N8 P2 Ru'
_chemical_formula_weight         939.65
_chemical_name_systematic
;
<i>cis</i>-Bis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')bis(pyridin-4-amine-
\k<i>N</i>^1^)ruthenium(II) bis(hexafluoridophosphate)
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P -2n 2a'
_symmetry_space_group_name_H-M   'P 21 c n'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0943(3)
_cell_length_b                   14.5730(3)
_cell_length_c                   19.9366(5)
_cell_measurement_reflns_used    35299
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.682
_cell_measurement_theta_min      2.91
_cell_volume                     3804.37(15)
_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 0.98
_diffrn_measured_fraction_theta_max 0.98
_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  0.0658
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29253
_diffrn_reflns_theta_full        25.7
_diffrn_reflns_theta_max         25.7
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.593
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.699
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(Coppens <i>et al.</i>, 1965)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.479
_refine_ls_abs_structure_details 'Flack (1983), 3264 Friedel pairs'
_refine_ls_abs_structure_Flack   0.25(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         6964
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0819P)^2^+2.2520P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1506
_reflns_number_gt                5348
_reflns_number_total             6964
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2495.cif
_cod_data_source_block           I
_cod_database_code               2237269
_cod_database_fobs_code          2237269