Unprecedented π-Bonded Rhodio- and Iridio-o-Benzoquinones as Organometallic Linkers for the Design of Chiral Octahedral Bimetallic Assemblies
Moussa, Jamal; Rager, Marie Noelle; Chamoreau, Lise Marie; Ricard, Louis; Amouri, Hani; Organometallics 28 (2009) 397–404; doi:10.1021/om800594g

data_4063502
_publ_section_title
;
 Unprecedented \p-Bonded Rhodio- and Iridio-o-Benzoquinones as
 Organometallic Linkers for the Design of Chiral Octahedral Bimetallic
 Assemblies
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              397
_journal_page_last               404
_journal_paper_doi               10.1021/om800594g
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         '(C36 H35 Ir1 N4 O2 Ru1)2+, 2(C F3 S O3)-'
_chemical_formula_sum            'C38 H35 F6 Ir N4 O8 Ru S2'
_chemical_formula_weight         1147.09
_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                 108.822(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6500(12)
_cell_length_b                   39.336(4)
_cell_length_c                   12.8186(17)
_cell_measurement_reflns_used    187
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      20.3
_cell_measurement_theta_min      4.3
_cell_volume                     4128.4(9)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      250(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.95
_diffrn_measured_fraction_theta_max 0.95
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0591
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            28952
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    3.770
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_correction_T_min  0.380
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.846
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             2248
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.881
_refine_diff_density_min         -1.719
_refine_diff_density_rms         0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         8332
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0698P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1210
_reflns_number_gt                6044
_reflns_number_total             8332
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800594g_si_001.cif
_cod_data_source_block           ha1b
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4063502