AIPE-active cationic Ir(III) complexes for efficient detection of 2,4,6-trinitrophenol and oxygen.
He, Ping; Chen, Yan; Li, Xiao-Na; Yan, Ying-Ying; Liu, Chun; Dalton transactions (Cambridge, England : 2003) 52 (2022) 128–135; doi:10.1039/d2dt03537e

data_7711874
_publ_section_title
;
 AIPE-active cationic Ir(III) complexes for efficient detection of
 2,4,6-trinitrophenol and oxygen.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              128
_journal_page_last               135
_journal_paper_doi               10.1039/d2dt03537e
_journal_volume                  52
_journal_year                    2022
_chemical_formula_sum            'C62 H42 F6 Ir N6 P S2'
_chemical_formula_weight         1272.30
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2bvs99
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2022-05-05 deposited with the CCDC.	2022-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.8930(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5282(6)
_cell_length_b                   29.0665(14)
_cell_length_c                   15.1236(8)
_cell_measurement_reflns_used    9759
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.59
_cell_measurement_theta_min      2.66
_cell_volume                     5500.3(5)
_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-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0467
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            49076
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.176
_exptl_absorpt_coefficient_mu    2.599
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_description       plate
_exptl_crystal_F_000             2536
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.916
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.978(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         9575
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0305
_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^)+(0.0330P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0645
_reflns_Friedel_coverage         0.997
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                8743
_reflns_number_total             9575
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03537e2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7711874.cif.'
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7711874
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              48190