Vapochromism of iridium(III) bis-terpyridine complex based on modulation of halide-to-ligand charge transfer transition
Hattori, Shingo; Kondo, Mio; Sekine, Akiko; Shinozaki, Kazuteru; Dalton Transactions  (2022) –; doi:10.1039/D2DT00368F

data_7710045
_publ_section_title
;
 Vapochromism of iridium(III) bis-terpyridine complex based on modulation
 of halide-to-ligand charge transfer transition
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00368F
_journal_year                    2022
_chemical_formula_sum            'C30 H26 I3 Ir N6 O2'
_chemical_formula_weight         1075.47
_chemical_name_common            'Iridium Bis-Terpyridine Iodide'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-03-31 deposited with the CCDC.	2022-04-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.025(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6383(18)
_cell_length_b                   18.849(4)
_cell_length_c                   17.787(3)
_cell_measurement_reflns_used    28013
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.409
_cell_measurement_theta_min      3.027
_cell_volume                     3223.4(11)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       RAPID-AUTO
_computing_data_reduction        RAPID-AUTO
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'RIGAKU R-AXIS RAPID'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1190
_diffrn_reflns_av_unetI/netI     0.1134
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28013
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.409
_diffrn_reflns_theta_min         3.027
_diffrn_source                   'rotating anode x-ray'
_diffrn_source_type              Rigaku
_exptl_absorpt_coefficient_mu    7.052
_exptl_absorpt_correction_T_max  0.589
_exptl_absorpt_correction_T_min  0.075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'abscor T.Higashi RIGAKU'
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    2.216
_exptl_crystal_description       orange
_exptl_crystal_F_000             2000
_exptl_crystal_recrystallization_method CH3CN
_exptl_crystal_size_max          0.195
_exptl_crystal_size_mid          0.161
_exptl_crystal_size_min          0.084
_refine_diff_density_max         5.510
_refine_diff_density_min         -1.456
_refine_diff_density_rms         0.386
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         7200
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1342
_refine_ls_R_factor_gt           0.0946
_refine_ls_shift/su_max          0.715
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1458P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2322
_refine_ls_wR_factor_ref         0.2693
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4406
_reflns_number_total             7200
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00368f2.cif
_cod_data_source_block           Ir(tpy)2-I3
_cod_original_cell_volume        3223.5(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7710045
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.340
_shelx_estimated_absorpt_t_max   0.589
_shelx_res_checksum              65844