Crystal structure and redox potentials of the tppz-bridged {RuCl(bpy)}^+^ dimer
Rein, Francisca N.; Chen, Weizhong; Scott, Brian L.; Rocha, Reginaldo C.; Acta Crystallographica Section E 74 (2018) 1250–1253; doi:10.1107/S2056989018011258

data_2242592
_publ_section_title
;
 Crystal structure and redox potentials of the tppz-bridged {RuCl(bpy)}^+^
 dimer
;
_journal_coeditor_code           HB7761
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1250
_journal_page_last               1253
_journal_paper_doi               10.1107/S2056989018011258
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Ru2 Cl2 (C10 H8 N2)2 (C24 H16 N6)] (P F6)2'
_chemical_formula_moiety         'C44 H32 Cl2 N10 O3 Ru2 2+, 2(F6 P -)'
_chemical_formula_sum            'C44 H32 Cl2 F12 N10 O3 P2 Ru2'
_chemical_formula_weight         1311.77
_chemical_name_systematic
'\m-2,3,5,6-Tetrakis(pyridin-2-yl)pyrazine-bis[(2,2'-bipyridine)chloridoruthenium(II)] bis(hexafluoridophosphate)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 95.258(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   36.04(3)
_cell_length_b                   11.517(11)
_cell_length_c                   14.406(14)
_cell_measurement_reflns_used    792
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      15.58
_cell_measurement_theta_min      2.30
_cell_volume                     5954(10)
_computing_cell_refinement
;
SAINT-Plus (Bruker, 2009)
;
_computing_data_collection
;
APEXII (Bruker, 2009)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2009)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
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publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker D8 with APEXII CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1212
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -43
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_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13828
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.247
_diffrn_reflns_theta_min         1.857
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.732
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2008)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_description       block
_exptl_crystal_F_000             2600
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.890
_refine_diff_density_min         -0.520
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5306
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.921
_refine_ls_R_factor_all          0.1926
_refine_ls_R_factor_gt           0.0778
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1018P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1739
_refine_ls_wR_factor_ref         0.2210
_reflns_number_gt                2167
_reflns_number_total             5306
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7761sup1.cif
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_shelx_estimated_absorpt_t_min   0.867
_shelx_estimated_absorpt_t_max   0.957
_shelx_hkl_checksum              92665
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