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_4115832
_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+, Cl O4 1-, C3 H6 O'
_chemical_formula_sum            'C34 H59 Cl Ir2 N2 O7 P2'
_chemical_formula_weight         1089.62
_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                 110.03(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.598(4)
_cell_length_b                   12.756(3)
_cell_length_c                   16.001(3)
_cell_measurement_reflns_used    54
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      10
_cell_volume                     3949.9(15)
_computing_cell_refinement       'DIF4 (Stoe)'
_computing_data_collection       'DIF4 (Stoe)'
_computing_data_reduction        'REDU4 (Stoe)'
_computing_molecular_graphics    'XP program, SHELXTL v6.10,Bruker2000'
_computing_publication_material  'XCIF program, SHELXTL v6.10, Bruker'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Siemens-Stoe AED-2 diffractometer'
_diffrn_measurement_method       '\w/2\q 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  0.0541
_diffrn_reflns_av_sigmaI/netI    0.0631
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8693
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  55
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.926
_exptl_absorpt_correction_T_max  0.2602
_exptl_absorpt_correction_T_min  0.1148
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
; 
 Azimuthal psi-scans of 10 reflections at 10\% intervals.
 Data corrected with the program EMPIR (Stoe)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_description       'prismatic block'
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.27
_refine_diff_density_max         2.004
_refine_diff_density_min         -1.520
_refine_diff_density_rms         0.194
_refine_ls_extinction_coef       0.00013(5)
_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   0.996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         6931
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          2.488
_refine_ls_shift/su_mean         0.049
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0635P)^2^+9.5428P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1144
_reflns_number_gt                5135
_reflns_number_total             6931
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja016213l_s2_3.cif
_cod_data_source_block           compound8
_cod_original_cell_volume        3949.9(14)
_cod_database_code               4115832