A Solvatochromic Luminescence Color Switchable Iridium(III) Complex of a Click-generated Ligand for Nitroaromatic Explosive Detection
Khatua, Snehadrinarayan; Kashyap, Nimisha; Sen, Bhaskar; Baruah, Khanindram; Rabha, Monosh; Kalita, Dip Jyoti; CrystEngComm  (2026) –; doi:10.1039/D5CE01192B

data_7251678
_publ_section_title
;
 A solvatochromic luminescence color switchable iridium(iii) complex of a
 click-generated ligand for nitroaromatic explosive detection
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              2403
_journal_page_last               2414
_journal_paper_doi               10.1039/D5CE01192B
_journal_volume                  28
_journal_year                    2026
_chemical_formula_sum            'C50 H30 F10 Ir N10 P'
_chemical_formula_weight         1184.01
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-06-06 deposited with the CCDC.	2026-02-27 downloaded from the CCDC.
;
_cell_angle_alpha                110.382(15)
_cell_angle_beta                 92.879(15)
_cell_angle_gamma                93.482(17)
_cell_formula_units_Z            2
_cell_length_a                   11.873(6)
_cell_length_b                   13.411(7)
_cell_length_c                   16.403(8)
_cell_measurement_reflns_used    5288
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      3.229
_cell_measurement_theta_min      1.947
_cell_volume                     2437(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker D8 VENTURE Photon III detector'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1095
_diffrn_reflns_av_unetI/netI     0.0934
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            78012
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.522
_diffrn_reflns_theta_min         1.328
_diffrn_source                   'I\^A?S DIAMOND microfocus Mo tube'
_exptl_absorpt_coefficient_mu    2.857
_exptl_absorpt_correction_T_max  0.783
_exptl_absorpt_correction_T_min  0.572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker, SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_description       block
_exptl_crystal_F_000             1164
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH2Cl2: Acetone'
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.100
_platon_squeeze_details
;
Highly disordered one dichloromethane and one acetone molecule were found 
during refinement. Several attempts were unsuccessful to locate 
solvent molecules through difference fourier map.  Also, the located 
positions did not show good convergence during refinement. Therefore 
squeeze routine of PLATON was used  to remove scattering contribution 
from solvent molecules. Squeeze results are appended to the cif. 
A total of 74 electrons are removed from asymmetric unit (Z = 2) 
which may correspond to one dichloromethane and one acetone.
The atoms removed through squeeze are not shown in the unit cell contents.
;
_refine_diff_density_max         1.308
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         12206
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1157
_refine_ls_R_factor_gt           0.0573
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0927P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1412
_refine_ls_wR_factor_ref         0.1729
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7717
_reflns_number_total             12206
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce01192b2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7251678--7251679.cif.'
_cod_database_code               7251678
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.547
_shelx_estimated_absorpt_t_max   0.763
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              79795
_shelx_fab_checksum              79472