(1,6,7,12-Tetraazaperylene-κ^2^<i>N</i>,<i>N</i>')bis(4,4',5,5'-tetramethyl-2,2'-bipyridyl-κ^2^<i>N</i>,<i>N</i>')ruthenium(II) bis(hexafluoridophosphate) acetonitrile trisolvate
Brietzke, Thomas; Kässler, Daniel; Kelling, Alexandra; Schilde, Uwe; Holdt, Hans-Jürgen; Acta Crystallographica Section E 70 (2014) m238–m239; doi:10.1107/S1600536814011969

data_2239614
_publ_section_title
;
 (1,6,7,12-Tetraazaperylene-\k^2^<i>N</i>,<i>N</i>')bis(4,4',5,5'-tetramethyl-2,2'-bipyridyl-\k^2^<i>N</i>,<i>N</i>')ruthenium(II)
 bis(hexafluoridophosphate) acetonitrile trisolvate
;
_journal_coeditor_code           TK5315
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m238
_journal_page_last               m239
_journal_paper_doi               10.1107/S1600536814011969
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac
'[Ru (C14 H16 N2)2 (C16 H8 N4)] (P F6)2, 3C2 H3 N'
_chemical_formula_moiety         'C44 H40 N8 Ru 2+, 2(F6 P -), 3(C2 H3 N)'
_chemical_formula_sum            'C50 H49 F12 N11 P2 Ru'
_chemical_formula_weight         1195.01
_chemical_name_systematic
;(1,6,7,12-Tetraazaperylene-\k^2^<i>N</i>,<i>N</i>')bis(4,4',5,5'-tetramethyl-2,2'-bipyridyl-\k^2^<i>N</i>,<i>N</i>')ruthenium(II) bis(hexafluoridophosphate)
acetonitrile trisolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                105.786(4)
_cell_angle_beta                 92.858(4)
_cell_angle_gamma                110.436(3)
_cell_formula_units_Z            2
_cell_length_a                   12.7485(5)
_cell_length_b                   13.6973(7)
_cell_length_c                   17.3623(9)
_cell_measurement_reflns_used    17908
_cell_measurement_temperature    210
_cell_measurement_theta_max      27.12
_cell_measurement_theta_min      1.23
_cell_volume                     2698.3(2)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2011)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2011)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2011)'
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2012) and ORTEP-3 for Windows (Farrugia,
2012)
;
_computing_publication_material
'SHELXL2013 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      210
_diffrn_measured_fraction_theta_full 0.913
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17495
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.668
_exptl_absorpt_coefficient_mu    0.437
_exptl_absorpt_correction_T_max  0.9554
_exptl_absorpt_correction_T_min  0.7582
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 2011)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.541
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     743
_refine_ls_number_reflns         8918
_refine_ls_number_restraints     363
_refine_ls_restrained_S_all      0.940
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0767P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1242
_reflns_number_gt                6396
_reflns_number_total             8918
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5315sup1.cf
_cod_data_source_block           I
_cod_database_code               2239614
_cod_database_fobs_code          2239614