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_4115833
_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
' C31 H53 Ir2 N2 O2 P2 1+, C F3 S O3 1-, 0.5 (C4 H10 O)'
_chemical_formula_sum            'C34 H58 F3 Ir2 N2 O5.5 P2 S'
_chemical_formula_weight         1118.22
_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                100.799(2)
_cell_angle_beta                 102.636(2)
_cell_angle_gamma                102.471(2)
_cell_formula_units_Z            4
_cell_length_a                   11.7846(11)
_cell_length_b                   18.3407(18)
_cell_length_c                   20.285(2)
_cell_measurement_reflns_used    2803
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.41
_cell_measurement_theta_min      2.32
_cell_volume                     4048.6(7)
_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 0.958
_diffrn_measured_fraction_theta_max 0.871
_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  0.0891
_diffrn_reflns_av_sigmaI/netI    0.2375
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30883
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.79
_diffrn_reflns_theta_min         1.37
_diffrn_standards_decay_%        'no decay'
_exptl_absorpt_coefficient_mu    6.753
_exptl_absorpt_correction_T_max  0.7288
_exptl_absorpt_correction_T_min  0.4113
_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            red
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             2188
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.576
_refine_diff_density_min         -1.686
_refine_diff_density_rms         0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.746
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     949
_refine_ls_number_reflns         18373
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      0.746
_refine_ls_R_factor_all          0.1385
_refine_ls_R_factor_gt           0.0568
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0004P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0923
_reflns_number_gt                7879
_reflns_number_total             18373
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja016213l_s2_4.cif
_cod_data_source_block           compound9
_cod_original_cell_volume        4048.5(7)
_cod_original_formula_sum        'C34 H58 F3 Ir2 N2 O5.50 P2 S'
_cod_database_code               4115833