Crystal structures of two unusual, high oxidation state, 16-electron iridabenzenes
Chase, Daniel T.; Zakharov, Lev N.; Haley, Michael M.; Acta Crystallographica Section E 71 (2015) 1315–1318; doi:10.1107/S2056989015018952

data_2241200
_publ_section_title
;
 Crystal structures of two unusual, high oxidation state, 16-electron
 iridabenzenes
;
_journal_coeditor_code           WM5215
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1315
_journal_page_last               1318
_journal_paper_doi               10.1107/S2056989015018952
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Ir Br2 (C17 H13) (C18 H15 P)]'
_chemical_formula_moiety         'C35 H28 Br2 Ir P'
_chemical_formula_sum            'C35 H28 Br2 Ir P'
_chemical_formula_weight         831.56
_chemical_name_systematic
Dibromido(1,2-diphenylpenta-1,3-dien-1-yl-5-ylidene)(triphenylphosphane)iridium(III)
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 95.094(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6200(8)
_cell_length_b                   11.6901(8)
_cell_length_c                   23.8782(17)
_cell_measurement_reflns_used    3916
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.04
_cell_measurement_theta_min      2.44
_cell_volume                     2952.7(4)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL-2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            32559
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_min         1.712
_exptl_absorpt_coefficient_mu    7.306
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82229
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2008)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.871
_exptl_crystal_description       cut-block
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.060
_refine_diff_density_min         -0.648
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         6439
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0341P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0789
_reflns_number_gt                5040
_reflns_number_total             6439
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5215sup1.cif
_cod_data_source_block           I
_cod_database_code               2241200
_shelx_estimated_absorpt_t_min   0.559
_shelx_estimated_absorpt_t_max   0.759
_shelx_hkl_checksum              69497
_shelx_res_checksum              4894
_shelxl_version_number           .2013
_cod_database_fobs_code 2241200