Intermolecular Interactions of Extended Aromatic Ligands: The Synchrotron Molecular Structures of [Ru(bpy)2(N-HSB)].2PF6 and [Ru(bpy)2(N-1/2HSB)].2PF6
Sylvia M. Draper; Christopher M. Fitchett; Daniel J. Gregg; Chemical Communications  (2006) –; doi:10.1039/b604131k

data_7101296
_publ_section_title
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Intermolecular Interactions of Extended Aromatic Ligands:
The Synchrotron Molecular Structures of [Ru(bpy)2(N-HSB)].2PF6 and
[Ru(bpy)2(N-1/2HSB)].2PF6
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_journal_issue                   29
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b604131k
_journal_year                    2006
_chemical_formula_moiety         'C74 H68 N8 Ru, 2(F6 P)'
_chemical_formula_sum            'C74 H68 F12 N8 P2 Ru'
_chemical_formula_weight         1460.37
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        '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                68.345(2)
_cell_angle_beta                 89.786(2)
_cell_angle_gamma                78.094(2)
_cell_formula_units_Z            2
_cell_length_a                   13.277(2)
_cell_length_b                   17.707(2)
_cell_length_c                   18.273(2)
_cell_measurement_temperature    150(2)
_cell_volume                     3894.4(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  nickel111
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.67780
_diffrn_reflns_av_R_equivalents  0.1161
_diffrn_reflns_av_sigmaI/netI    0.1523
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19935
_diffrn_reflns_theta_full        19.86
_diffrn_reflns_theta_max         19.86
_diffrn_reflns_theta_min         1.81
_diffrn_source                   synchrotron
_diffrn_source_type              'SRS Station 9.8'
_exptl_absorpt_coefficient_mu    0.315
_exptl_absorpt_correction_T_max  0.9969
_exptl_absorpt_correction_T_min  0.5982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'blessing, Acta Cryst. 1995(A51) 33-38'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1500
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.766
_refine_diff_density_min         -0.910
_refine_diff_density_rms         0.267
_refine_ls_extinction_coef       0.72(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.775
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     876
_refine_ls_number_reflns         8129
_refine_ls_number_restraints     1281
_refine_ls_restrained_S_all      1.660
_refine_ls_R_factor_all          0.2485
_refine_ls_R_factor_gt           0.1962
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4741
_refine_ls_wR_factor_ref         0.5001
_reflns_number_gt                4839
_reflns_number_total             8129
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b604131k.txt
_cod_depositor_comments
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 Updating space group information.

 Antanas Vaitkus,
 2018-06-07
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_cod_database_code               7101296