μ-2,3,5,6-Tetrakis(pyridin-2-yl)pyrazine-bis[(2,2':6',2''-terpyridine)ruthenium(II)] tetrakis(hexafluoridophosphate) acetonitrile tetrasolvate
Jude, Hershel; Scott, Brian L.; Rocha, Reginaldo C.; Acta Crystallographica Section E 69 (2013) m81–m82; doi:10.1107/S1600536812051215

data_2237436
_publ_section_title
;
 \m-2,3,5,6-Tetrakis(pyridin-2-yl)pyrazine-bis[(2,2':6',2''-terpyridine)ruthenium(II)]
 tetrakis(hexafluoridophosphate) acetonitrile tetrasolvate
;
_journal_coeditor_code           ZL2523
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m81
_journal_page_last               m82
_journal_paper_doi               10.1107/S1600536812051215
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac
'[Ru2 (C15 H11 N3)2 (C24 H16 N6)] (P F6)4, 4C2 H3 N'
_chemical_formula_moiety         'C54 H38 N12 Ru2 4+, 4(F6 P -), 4(C2 H3 N)'
_chemical_formula_sum            'C62 H50 F24 N16 P4 Ru2'
_chemical_formula_weight         1801.20
_chemical_name_systematic
;
\m-2,3,5,6-Tetrakis(pyridin-2-yl)pyrazine-bis[(2,2':6',2''-
terpyridine)ruthenium(II)] tetrakis(hexafluoridophosphate) acetonitrile
tetrasolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 95.8800(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8871(9)
_cell_length_b                   31.824(2)
_cell_length_c                   18.5168(14)
_cell_measurement_reflns_used    5749
_cell_measurement_temperature    120.0(10)
_cell_measurement_theta_max      44.79
_cell_measurement_theta_min      4.42
_cell_volume                     6968.0(9)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120.0(10)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 with APEXII CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1071
_diffrn_reflns_av_sigmaI/netI    0.0832
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            67490
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.36
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_T_max  0.9503
_exptl_absorpt_correction_T_min  0.8929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3592
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.753
_refine_diff_density_min         -0.503
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1101
_refine_ls_number_reflns         12753
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0305P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.1021
_reflns_number_gt                8864
_reflns_number_total             12753
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zl2523.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2237436
_cod_database_fobs_code          2237436