Bis-cyclometalated iridium complexes with electronically modified aryl isocyanide ancillary ligands.
Na, Hanah; Maity, Ayan; Teets, Thomas S.; Dalton transactions (Cambridge, England : 2003) 46 (2017) 5008–5016; doi:10.1039/c7dt00694b

data_7042574
_publ_section_title
;
 Bis-cyclometalated iridium complexes with electronically modified aryl
 isocyanide ancillary ligands.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5008
_journal_page_last               5016
_journal_paper_doi               10.1039/c7dt00694b
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'C40.5 H25 Cl F6 Ir N6 O4 P S2'
_chemical_formula_weight         1096.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yac'
_space_group_name_H-M_alt        'P 1 n 1'
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-01-05 deposited with the CCDC.
2017-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.625(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.174(5)
_cell_length_b                   16.708(7)
_cell_length_c                   19.544(8)
_cell_measurement_reflns_used    9857
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.51
_cell_volume                     4077(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23568
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         1.650
_exptl_absorpt_coefficient_mu    3.561
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5500
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_description       block
_exptl_crystal_F_000             2148
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.180
_refine_diff_density_max         1.582
_refine_diff_density_min         -1.267
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.451(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1125
_refine_ls_number_reflns         16500
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0264
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0345P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0628
_refine_ls_wR_factor_ref         0.0637
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                15920
_reflns_number_total             16500
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00694b2.cif
_cod_data_source_block           2c
_cod_depositor_comments
'Adding full bibliography for 7042571--7042574.cif.'
_cod_original_formula_sum        'C40.50 H25 Cl F6 Ir N6 O4 P S2'
_cod_database_code               7042574
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.323
_shelx_estimated_absorpt_t_max   0.567
_shelx_res_checksum              90119