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_7042572
_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            'C48 H44 F10 Ir N6 O7 P'
_chemical_formula_weight         1230.06
_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-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                 97.656(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.775(4)
_cell_length_b                   27.323(7)
_cell_length_c                   12.973(4)
_cell_measurement_reflns_used    5486
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      23.42
_cell_measurement_theta_min      2.43
_cell_volume                     4839(2)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0419
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25296
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         1.491
_exptl_absorpt_coefficient_mu    2.889
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_description       needle
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.090
_refine_diff_density_max         1.197
_refine_diff_density_min         -1.239
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     682
_refine_ls_number_reflns         9157
_refine_ls_number_restraints     305
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0452
_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^)+(0.0541P)^2^+9.2080P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1156
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6668
_reflns_number_total             9157
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00694b2.cif
_cod_data_source_block           1c
_cod_depositor_comments
'Adding full bibliography for 7042571--7042574.cif.'
_cod_database_code               7042572
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.384
_shelx_estimated_absorpt_t_max   0.781
_shelx_res_checksum              48151