Mononuclear and Dinuclear Complexes of Isoeilatin
Sheba D. Bergman; Israel Goldberg; Andrea Barbieri; Moshe Kol; Inorganic Chemistry 44 (2005) 2513–2523; doi:10.1021/ic050002q

data_4309029
_publ_section_title
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Mononuclear and Dinuclear Complexes of Isoeilatin
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2513
_journal_page_last               2523
_journal_paper_doi               10.1021/ic050002q
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety
'(C64 H44 N12 Ru2), 4(P F6), 2(H2 O), 2(C2 H3 N)'
_chemical_formula_sum            'C68 H54 F24 N14 O2 P4 Ru2'
_chemical_formula_weight         1881.27
_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                94.2320(10)
_cell_angle_beta                 97.7970(10)
_cell_angle_gamma                110.9131(11)
_cell_formula_units_Z            1
_cell_length_a                   11.1200(3)
_cell_length_b                   12.6530(3)
_cell_length_c                   13.9580(5)
_cell_measurement_reflns_used    5942
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.86
_cell_measurement_theta_min      1.99
_cell_volume                     1801.65(9)
_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    DIRDIF-96
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean '56 microns'
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '1 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0715
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7618
_diffrn_reflns_theta_full        27.86
_diffrn_reflns_theta_max         27.86
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.628
_exptl_absorpt_correction_T_max  0.9117
_exptl_absorpt_correction_T_min  0.8196
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.220
_refine_diff_density_min         -1.030
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       0.0063(13)
_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   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         7618
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0703
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0991P)^2^+5.6887P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1793
_refine_ls_wR_factor_ref         0.1976
_reflns_number_gt                5942
_reflns_number_total             7618
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050002qsi20050224_104410_3.cif
_cod_data_source_block           mk99
_cod_database_code               4309029