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_7101295
_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 H62 N8 Ru, F6 P, 0.5(F6 P), 0.5(F6 P)'
_chemical_formula_sum            'C74 H62 F12 N8 P2 Ru'
_chemical_formula_weight         1454.33
_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                87.348(4)
_cell_angle_beta                 73.266(4)
_cell_angle_gamma                84.678(4)
_cell_formula_units_Z            2
_cell_length_a                   11.6396(12)
_cell_length_b                   16.9812(17)
_cell_length_c                   18.4297(18)
_cell_measurement_temperature    150(2)
_cell_volume                     3472.7(6)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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     0.68870
_diffrn_reflns_av_R_equivalents  0.0846
_diffrn_reflns_av_sigmaI/netI    0.1126
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19499
_diffrn_reflns_theta_full        21.08
_diffrn_reflns_theta_max         21.08
_diffrn_reflns_theta_min         2.21
_diffrn_source                   synchrotron
_diffrn_source_type              'SRS Station 9.8'
_exptl_absorpt_coefficient_mu    0.353
_exptl_absorpt_correction_T_max  0.9965
_exptl_absorpt_correction_T_min  0.5987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'blessing, Acta Cryst. 199(A51) 33-38'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.215
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     937
_refine_ls_number_reflns         8218
_refine_ls_number_restraints     213
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.1426
_refine_ls_R_factor_gt           0.0881
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1789P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2398
_refine_ls_wR_factor_ref         0.2759
_reflns_number_gt                4914
_reflns_number_total             8218
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b604131k.txt
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-06-07
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_cod_database_code               7101295