Enhancing the electronic coupling in a cyclometalated bisruthenium complex by using the 1,3,6,8-tetra(pyridin-2-yl)carbazole bridge.
Wang, Lei; Yang, Wen-Wen; Zhong, Yu-Wu; Yao, Jiannian; Dalton transactions (Cambridge, England : 2003) 42 (2013) 5611–5614; doi:10.1039/c3dt50486g

data_7021314
_publ_section_title
;
 Enhancing the electronic coupling in a cyclometalated bisruthenium
 complex by using the 1,3,6,8-tetra(pyridin-2-yl)carbazole bridge.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5611
_journal_page_last               5614
_journal_paper_doi               10.1039/c3dt50486g
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         ' C51 H39 N8 Ru, F6 P'
_chemical_formula_sum            'C51 H39 F6 N8 P Ru'
_chemical_formula_weight         1009.94
_chemical_name_systematic
;
?
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                71.630(13)
_cell_angle_beta                 70.140(12)
_cell_angle_gamma                81.000(15)
_cell_formula_units_Z            2
_cell_length_a                   14.142(3)
_cell_length_b                   14.201(3)
_cell_length_c                   15.462(3)
_cell_measurement_reflns_used    10248
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      1.46
_cell_volume                     2767.5(10)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 Ver 1.1'
_computing_publication_material  'SHELX97 (Sheldrick, 2008)'
_computing_structure_refinement  'Olex2 Ver 1.1'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0678
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24567
_diffrn_reflns_theta_full        27.38
_diffrn_reflns_theta_max         27.38
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.370
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8244
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
The unit cell contains three hexane molecules and two acetonitrile
molecules which have been treated as a diffuse conteibution to
the scattering without specific atom positions by SQUEEZE/PLATON.
;
_refine_diff_density_max         0.636
_refine_diff_density_min         -0.856
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         12426
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0641
_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^)+(0.0993P)^2^+2.1230P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1790
_refine_ls_wR_factor_ref         0.1893
_reflns_number_gt                10594
_reflns_number_total             12426
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50486g.txt
_cod_data_source_block           mx2025
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7021314