Transmission of Trans Effects in Dinuclear Complexes
Eduardo Sola; Francisco Torres; M. Victoria Jiménez; Jose A. López; Silvia E. Ruiz; Fernando J. Lahoz; Anabel Elduque; Luis A. Oro; Journal of the American Chemical Society 123 (2001) 11925–11932; doi:10.1021/ja016213l

data_4115834
_publ_contact_author_address
;
  Dr. Fernando J. Lahoz
  Departamento de Qu\'imica Inorg\'anica - I.C.M.A.
  Facultad de Ciencias
  Universidad de Zaragoza - C.S.I.C.
  50009 Zaragoza, Spain
;
_publ_contact_author_email       lahoz@posta.unizar.es
_publ_contact_author_fax         '+34 976 761187'
_publ_contact_author_name        'Dr. Fernando J. Lahoz'
_publ_contact_author_phone       '+34 976 761147'
_publ_section_title
;
 Transmission of Trans Effects in Dinuclear Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11925
_journal_page_last               11932
_journal_paper_doi               10.1021/ja016213l
_journal_volume                  123
_journal_year                    2001
_chemical_formula_moiety
' C34 H57 Ir2 N4 O2 P2 1+, C F3 S O3 1-, 1.25 (C4 H10 O)'
_chemical_formula_sum            'C40 H69.5 F3 Ir2 N4 O6.25 P2 S'
_chemical_formula_weight         1241.90
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.4000(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8839(8)
_cell_length_b                   19.9638(13)
_cell_length_c                   20.7764(13)
_cell_measurement_reflns_used    4544
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.15
_cell_measurement_theta_min      2.20
_cell_volume                     4927.7(6)
_computing_cell_refinement       'SAINT+ v. 6.01 (Bruker AXS, 2000)'
_computing_data_collection       'SMART v. 5.611 (Bruker AXS, 2000)'
_computing_data_reduction        'SAINT+ v. 6.01 (Bruker AXS, 2000)'
_computing_molecular_graphics    'XP program, SHELXTL v6.10,Bruker2000'
_computing_publication_material  'XCIF program, SHELXTLv6.10,BrukerAXS'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  'Bruker SMART APEX CCD system'
_diffrn_measurement_method       '\w rotations with narrow frames'
_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  0.0576
_diffrn_reflns_av_sigmaI/netI    0.1231
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            32237
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.71
_diffrn_reflns_theta_min         1.99
_diffrn_standards_decay_%        'no decay'
_exptl_absorpt_coefficient_mu    5.560
_exptl_absorpt_correction_T_max  0.4463
_exptl_absorpt_correction_T_min  0.3783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; SADABS: Area-Detector Absorption Correction. (1996)  Bruker-AXS 
  within SAINT+ package, v. 6.01.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             2458
_exptl_crystal_size_max          0.217
_exptl_crystal_size_mid          0.184
_exptl_crystal_size_min          0.173
_refine_diff_density_max         3.205
_refine_diff_density_min         -1.439
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         11613
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.096
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0178P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0926
_reflns_number_gt                6955
_reflns_number_total             11613
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja016213l_s2_5.cif
_cod_data_source_block           compound10
_cod_original_formula_sum        'C40 H69.50 F3 Ir2 N4 O6.25 P2 S'
_cod_database_code               4115834