Carbene Iridium(I) and Iridium(III) Complexes Containing the Metal Center in Different Stereochemical Environments†
Ortmann, Dagmara A.; Weberndörfer, Birgit; Ilg, Kerstin; Laubender, Matthias; Werner, Helmut; Organometallics 21 (2002) 2369–; doi:10.1021/om020069a

data_4076813
_publ_section_title
;
 Carbene Iridium(I) and Iridium(III) Complexes Containing the Metal Center
 in Different Stereochemical Environments&#x2020;
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              2369
_journal_paper_doi               10.1021/om020069a
_journal_volume                  21
_journal_year                    2002
_chemical_formula_sum            'C63 H65 B Cl F24 Ir P2'
_chemical_formula_weight         1578.55
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 92.732(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.6422(10)
_cell_length_b                   15.2941(10)
_cell_length_c                   35.961(3)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.34
_cell_volume                     6945.2(9)
_computing_cell_refinement       'IPDS (Stoe)'
_computing_data_collection       'IPDS (Stoe)'
_computing_data_reduction        IPDS
_computing_molecular_graphics    'ZORTEP (Zsolnai)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0591
_diffrn_reflns_av_sigmaI/netI    0.0635
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            34995
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    2.108
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
 empirical absorption correction by psi-scans from XXX reflections 
 with chi-angles near 90 degrees
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3152
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.233
_refine_diff_density_min         -1.598
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     986
_refine_ls_number_reflns         12231
_refine_ls_number_restraints     372
_refine_ls_restrained_S_all      0.942
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0833P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.1259
_reflns_number_gt                8581
_reflns_number_total             12231
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om020069a.cif
_cod_data_source_block           da2ki
_cod_original_cell_volume        6945.1(9)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4076813