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_4115831
_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         'C27 H55 Cl1 Ir2 N6 P2, 1.5(CHCl3)'
_chemical_formula_sum            'C28.5 H56.5 Cl5.5 Ir2 N6 P2'
_chemical_formula_weight         1124.61
_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                88.294(4)
_cell_angle_beta                 83.524(4)
_cell_angle_gamma                82.862(3)
_cell_formula_units_Z            4
_cell_length_a                   12.187(3)
_cell_length_b                   16.457(3)
_cell_length_c                   22.246(5)
_cell_measurement_reflns_used    8029
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.22
_cell_volume                     4398.3(17)
_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 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker SMART APEX CCD system'
_diffrn_measurement_method       '\w rotations with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_sigmaI/netI    0.1155
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            32072
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        'no decay'
_exptl_absorpt_coefficient_mu    6.478
_exptl_absorpt_correction_T_max  0.3249
_exptl_absorpt_correction_T_min  0.1867
_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    1.698
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             2188
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.476
_refine_diff_density_min         -1.510
_refine_diff_density_rms         0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.940
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     768
_refine_ls_number_reflns         18706
_refine_ls_number_restraints     172
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.1097
_refine_ls_R_factor_gt           0.0628
_refine_ls_shift/su_max          0.400
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0830P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1578
_refine_ls_wR_factor_ref         0.1739
_reflns_number_gt                10632
_reflns_number_total             18706
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja016213l_s2_2.cif
_cod_data_source_block           compound4
_cod_original_cell_volume        4398.3(16)
_cod_original_formula_sum        'C28.50 H56.50 Cl5.50 Ir2 N6 P2'
_cod_database_code               4115831