μ-1,6,7,12-Tetraazaperylene-κ^4^<i>N</i>^1^,<i>N</i>^12^:<i>N</i>^6^,<i>N</i>^7^-bis[chlorido(η^6^-<i>p</i>-cymene)ruthenium(II)] bis(hexafluoridophosphate) acetone disolvate
Brietzke, Thomas; Kässler, Daniel; Kelling, Alexandra; Schilde, Uwe; Holdt, Hans-Jürgen; Acta Crystallographica Section E 70 (2014) m39–m40; doi:10.1107/S160053681400035X

data_2239036
_publ_section_title
;
 \m-1,6,7,12-Tetraazaperylene-\k^4^<i>N</i>^1^,<i>N</i>^12^:<i>N</i>^6^,<i>N</i>^7^-bis[chlorido(\h^6^-<i>p</i>-cymene)ruthenium(II)]
 bis(hexafluoridophosphate) acetone disolvate
;
_journal_coeditor_code           TK5277
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m39
_journal_page_last               m40
_journal_paper_doi               10.1107/S160053681400035X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac
'[Ru2 (C10 H14)2 Cl2 (C16 H8 N4)] (P F6)2, 2C3 H6 O'
_chemical_formula_moiety
'C36 H36 Cl2 N4 Ru2 2+, 2(F6 P -), 2(C3 H6 O)'
_chemical_formula_sum            'C42 H48 Cl2 F12 N4 O2 P2 Ru2'
_chemical_formula_weight         1203.82
_chemical_name_systematic
;\m-1,6,7,12-Tetraazaperylene-\k^4^<i>N</i>^1^,<i>N</i>^12^:<i>N</i>^6^,<i>N</i>^7^-bis[chlorido(\h^6^-<i>p</i>-cymene)ruthenium(II)]
bis(hexafluoridophosphate) acetone disolvate
;
_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                66.099(4)
_cell_angle_beta                 83.536(4)
_cell_angle_gamma                77.572(4)
_cell_formula_units_Z            1
_cell_length_a                   8.6289(5)
_cell_length_b                   11.9346(7)
_cell_length_c                   12.7785(7)
_cell_measurement_reflns_used    20121
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.77
_cell_measurement_theta_min      1.74
_cell_volume                     1174.45(12)
_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  'SHELXL-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15353
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.744
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.914
_exptl_absorpt_correction_T_max  0.8595
_exptl_absorpt_correction_T_min  0.6141
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 2011)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             604
_exptl_crystal_size_max          1.50
_exptl_crystal_size_mid          0.62
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.170
_refine_diff_density_min         -0.668
_refine_ls_extinction_coef       0.0088(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2013 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         4133
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0295
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0450P)^2^+1.2860P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0801
_reflns_number_gt                3971
_reflns_number_total             4133
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5277sup1.cf
_cod_data_source_block           I
_cod_database_code               2239036
_cod_database_fobs_code          2239036