The effect of chlorine and fluorine substitutions on tuning the ionization potential of benzoate-bridged paddlewheel diruthenium(ii, ii) complexes.
Kosaka, Wataru; Itoh, Masahisa; Miyasaka, Hitoshi; Dalton transactions (Cambridge, England : 2003) 44 (2015) 8156–8168; doi:10.1039/c5dt00505a

data_7034512
_publ_section_title
;
 The effect of chlorine and fluorine substitutions on tuning the
 ionization potential of benzoate-bridged paddlewheel diruthenium(ii, ii)
 complexes.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8156
_journal_page_last               8168
_journal_paper_doi               10.1039/c5dt00505a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C36 H24 Cl12 O10 Ru2'
_chemical_formula_sum            'C36 H24 Cl12 O10 Ru2'
_chemical_formula_weight         1244.16
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_update_record
;
2014-12-24 deposited with the CCDC.
2015-03-12 downloaded from the CCDC.
;
_cell_angle_alpha                69.520(11)
_cell_angle_beta                 71.324(9)
_cell_angle_gamma                77.853(11)
_cell_formula_units_Z            1
_cell_length_a                   9.3702(17)
_cell_length_b                   10.3639(18)
_cell_length_c                   12.289(2)
_cell_measurement_reflns_used    3918
_cell_measurement_temperature    97
_cell_measurement_theta_max      30.70
_cell_measurement_theta_min      2.34
_cell_volume                     1052.6(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2002 (Burla, et al., 2003)'
_diffrn_ambient_temperature      97
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7046
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.535
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.963
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             612.00
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.990
_refine_diff_density_min         -1.460
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3615
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0791P)^2^+1.6874P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1278
_reflns_number_gt                3345
_reflns_number_total             3616
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c5dt00505a2.cif
_cod_data_source_block           Ru2-245Cl3
_cod_depositor_comments
'Adding full bibliography for 7034506--7034522.cif.'
_cod_original_cell_volume        1052.5(4)
_cod_database_code               7034512