Mononuclear and Dinuclear Complexes of Dibenzoeilatin: Synthesis, Structure, and Electrochemical and Photophysical Properties
Sheba D. Bergman; Israel Goldberg; Andrea Barbieri; Francesco Barigelletti; Moshe Kol; Inorganic Chemistry 43 (2004) 2355–2367; doi:10.1021/ic0354062

data_4310808
_publ_section_title
;
 Mononuclear and Dinuclear Complexes of Dibenzoeilatin: Synthesis,
 Structure, and Electrochemical and Photophysical Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2355
_journal_page_last               2367
_journal_paper_doi               10.1021/ic0354062
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         '1/2(C88 H80 N12 Ru2),2(OH),10(H2 O)'
_chemical_formula_sum            'C44 H62 N6 O12 Ru'
_chemical_formula_weight         968.07
_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                61.738(2)
_cell_angle_beta                 87.2560(19)
_cell_angle_gamma                83.9590(14)
_cell_formula_units_Z            2
_cell_length_a                   11.1240(4)
_cell_length_b                   16.0950(7)
_cell_length_c                   16.3860(6)
_cell_measurement_reflns_used    7504
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.78
_cell_measurement_theta_min      1.84
_cell_volume                     2569.68(18)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, Nonius B.V.'
_computing_data_reduction        Denzo
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean '56 microns'
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '0.8 deg. Phi & Omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_sigmaI/netI    0.0711
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20434
_diffrn_reflns_theta_full        25.78
_diffrn_reflns_theta_max         25.78
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.365
_exptl_absorpt_correction_T_max  0.9473
_exptl_absorpt_correction_T_min  0.9142
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.956
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         9355
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0680
_refine_ls_shift/su_max          0.602
_refine_ls_shift/su_mean         0.078
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0865P)^2^+5.6462P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1706
_refine_ls_wR_factor_ref         0.1858
_reflns_number_gt                7504
_reflns_number_total             9355
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0354062si20040209_095757_2.cif
_cod_data_source_block           mk92
_cod_original_cell_volume        2569.68(17)
_cod_database_code               4310808