Angle-Dependent Electronic Effects in 4,4'-Bipyridine-Bridged Ru3 Triangle and Ru4 Square Complexes
Louise A. Berben; Mary C. Faia; Nathan R. M. Crawford; Jeffrey R. Long; Inorganic Chemistry 45 (2006) 6378–6386; doi:10.1021/ic060570l

data_4346001
_publ_section_title
;
 Angle-Dependent Electronic Effects in 4,4'-Bipyridine-Bridged Ru3
 Triangle and Ru4 Square Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6378
_journal_page_last               6386
_journal_paper_doi               10.1021/ic060570l
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C87 H134 F30 N24 O35 Ru4 S10'
_chemical_formula_weight         3371.06
_space_group_IT_number           2
_space_group_name_Hall           '-C 1'
_space_group_name_H-M_alt        'C -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-C 1'
_symmetry_space_group_name_H-M   'C -1'
_atom_sites_solution_hydrogens   undef
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 121.958(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   39.586(8)
_cell_length_b                   9.3248(19)
_cell_length_c                   24.118(5)
_cell_measurement_reflns_used    2352
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.61
_cell_measurement_theta_min      2.28
_cell_volume                     7553(3)
_computing_cell_refinement       'Bruker SAINt v7.06'
_computing_data_collection       'Bruker APEX2-v1.027'
_computing_data_reduction        'Bruker SAINT v7.06'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 36.23
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device       'Bruker Platinum 200'
_diffrn_measurement_method       \w/2\q-scans
_diffrn_radiation_monochromator  'Si-<111> channel cut crystal'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77500
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0546
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10056
_diffrn_reflns_theta_full        19.13
_diffrn_reflns_theta_max         19.13
_diffrn_reflns_theta_min         1.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.49
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_meas      'not measuerd'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'flat needle'
_exptl_crystal_F_000             3420
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.535
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.671
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     546
_refine_ls_number_reflns         4590
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      2.730
_refine_ls_R_factor_all          0.1386
_refine_ls_R_factor_gt           0.1003
_refine_ls_shift/su_max          1.270
_refine_ls_shift/su_mean         0.057
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2321
_refine_ls_wR_factor_ref         0.2550
_reflns_number_gt                3052
_reflns_number_total             4590
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060570lsi20060404_090557.cif
_cod_data_source_block           mcf1d
_cod_database_code               4346001