Di- and Trinuclear Iridium(III) Complexes with Poly-Mesoionic Carbenes Synthesized through Selective Base-Dependent Metalation
Maity, Ramananda; van der Meer, Margarethe; Hohloch, Stephan; Sarkar, Biprajit; Organometallics 34 (2015) 3090–; doi:10.1021/acs.organomet.5b00365

data_4085934
_publ_section_title
;
 Di- and Trinuclear Iridium(III) Complexes with Poly-Mesoionic Carbenes
 Synthesized through Selective Base-Dependent Metalation
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              3090
_journal_paper_doi               10.1021/acs.organomet.5b00365
_journal_volume                  34
_journal_year                    2015
_chemical_formula_sum            'C87 H118 Cl14 I10 Ir4 N18'
_chemical_formula_weight         3950.09
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                90.000(5)
_cell_angle_beta                 105.662(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   46.714(5)
_cell_length_b                   16.719(5)
_cell_length_c                   16.211(5)
_cell_measurement_reflns_used    7136
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      25.21
_cell_measurement_theta_min      0.91
_cell_volume                     12191(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker Smart AXS'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0872
_diffrn_reflns_av_sigmaI/netI    0.0610
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            66352
_diffrn_reflns_theta_full        25.21
_diffrn_reflns_theta_max         25.21
_diffrn_reflns_theta_min         0.91
_exptl_absorpt_coefficient_mu    7.239
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'blessing, 1995'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.152
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7368
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.837
_refine_diff_density_min         -1.629
_refine_diff_density_rms         0.269
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         10849
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0488P)^2^+556.1392P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1125
_refine_ls_wR_factor_ref         0.1410
_reflns_number_gt                7136
_reflns_number_total             10849
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om5b00365_si_002.cif
_cod_data_source_block           sar451m
_cod_depositor_comments
'Adding full bibliography for 4085934--4085935.cif.'
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4085934