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#$Date: 2026-05-05 11:04:34 +0200 (Tue, 05 May 2026) $
#$Revision: 305791 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/25/16/7251679.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7251679
loop_
_publ_author_name
'Khatua, Snehadrinarayan'
'Kashyap, Nimisha'
'Sen, Bhaskar'
'Baruah, Khanindram'
'Rabha, Monosh'
'Kalita, Dip Jyoti'
_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            'C29 H20 Cl2 N8'
_chemical_formula_weight         551.43
_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                103.560(5)
_cell_angle_beta                 97.239(5)
_cell_angle_gamma                97.781(5)
_cell_formula_units_Z            2
_cell_length_a                   6.115(5)
_cell_length_b                   13.583(5)
_cell_length_c                   16.627(5)
_cell_measurement_reflns_used    2483
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.115
_cell_measurement_theta_min      3.127
_cell_volume                     1312.2(12)
_computing_cell_refinement       'CrysAlis PRO'
_computing_data_collection       'CrysAlis PRO (Agilent, 2013)'
_computing_data_reduction        'CrysAlis PRO'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.792
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_unetI/netI     0.1195
_diffrn_reflns_Laue_measured_fraction_full 0.941
_diffrn_reflns_Laue_measured_fraction_max 0.792
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8120
_diffrn_reflns_point_group_measured_fraction_full 0.941
_diffrn_reflns_point_group_measured_fraction_max 0.792
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.152
_diffrn_reflns_theta_min         3.671
_exptl_absorpt_coefficient_mu    0.283
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis PRO; Agilent, 2011'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_description       Plate
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.585
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5619
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.2469
_refine_ls_R_factor_gt           0.1374
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3460
_refine_ls_wR_factor_ref         0.4349
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2370
_reflns_number_total             5619
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce01192b2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7251678--7251679.cif.'
_cod_database_code               7251679
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.933
_shelx_estimated_absorpt_t_max   0.972
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C29 C -0.351(2) 0.8929(9) 0.4026(7) 0.127(4) Uani 1 1 d . . . . .
H29A H -0.332342 0.966221 0.407339 0.152 Uiso 1 1 calc R U . . .
H29B H -0.485194 0.872333 0.423962 0.152 Uiso 1 1 calc R U . . .
Cl1 Cl -0.3668(13) 0.8273(5) 0.3019(3) 0.285(4) Uani 1 1 d . . . . .
Cl2 Cl -0.1260(9) 0.8642(5) 0.4565(6) 0.298(4) Uani 1 1 d . . . . .
C1 C 0.5511(11) 0.4468(5) 0.1984(4) 0.0579(18) Uani 1 1 d . . . . .
H1 H 0.625602 0.399142 0.168188 0.069 Uiso 1 1 calc R U . . .
C2 C 0.3754(11) 0.4797(5) 0.1544(4) 0.0532(16) Uani 1 1 d . . . . .
H2 H 0.339884 0.457788 0.096234 0.064 Uiso 1 1 calc R U . . .
C3 C 0.2609(10) 0.5439(5) 0.1993(3) 0.0496(15) Uani 1 1 d . . . . .
C4 C 0.1883(10) 0.6391(5) 0.3390(4) 0.0472(15) Uani 1 1 d . . . . .
H4 H 0.057368 0.655264 0.314382 0.057 Uiso 1 1 calc R U . . .
C5 C 0.2524(10) 0.6737(5) 0.4206(3) 0.0440(14) Uani 1 1 d . . . . .
H5 H 0.168002 0.714782 0.452385 0.053 Uiso 1 1 calc R U . . .
C6 C 0.5270(10) 0.6825(4) 0.5472(3) 0.0428(14) Uani 1 1 d . . . . .
C7 C 0.7017(10) 0.6498(5) 0.5835(4) 0.0501(15) Uani 1 1 d . . . . .
H7 H 0.751096 0.671847 0.641022 0.060 Uiso 1 1 calc R U . . .
C8 C 0.8068(10) 0.5812(5) 0.5313(4) 0.0505(15) Uani 1 1 d . . . . .
H8 H 0.925904 0.556902 0.556236 0.061 Uiso 1 1 calc R U . . .
C9 C 0.4500(9) 0.6489(4) 0.4608(3) 0.0419(13) Uani 1 1 d . . . . .
C10 C 0.5723(9) 0.5824(4) 0.4141(3) 0.0386(13) Uani 1 1 d . . . . .
C11 C 0.3146(9) 0.5770(5) 0.2870(3) 0.0434(14) Uani 1 1 d . . . . .
C12 C 0.5007(9) 0.5443(4) 0.3247(3) 0.0413(14) Uani 1 1 d . . . . .
C13 C 0.0260(11) 0.6697(5) 0.1605(4) 0.0561(17) Uani 1 1 d . . . . .
H13 H 0.100125 0.731281 0.197182 0.067 Uiso 1 1 calc R U . . .
C14 C -0.1539(10) 0.6565(5) 0.1038(3) 0.0475(15) Uani 1 1 d . . . . .
C15 C -0.2907(10) 0.7292(5) 0.0799(3) 0.0490(15) Uani 1 1 d . . . . .
C16 C -0.2097(12) 0.8349(6) 0.1027(4) 0.0658(19) Uani 1 1 d . . . . .
H16 H -0.063638 0.860067 0.130187 0.079 Uiso 1 1 calc R U . . .
C17 C -0.3467(16) 0.9008(7) 0.0844(5) 0.083(2) Uani 1 1 d . . . . .
H17 H -0.294832 0.971222 0.101863 0.100 Uiso 1 1 calc R U . . .
C18 C -0.5572(14) 0.8654(7) 0.0412(5) 0.078(2) Uani 1 1 d . . . . .
H18 H -0.646132 0.911242 0.027191 0.093 Uiso 1 1 calc R U . . .
C19 C -0.6375(13) 0.7630(7) 0.0185(4) 0.070(2) Uani 1 1 d . . . . .
H19 H -0.782806 0.738645 -0.010046 0.084 Uiso 1 1 calc R U . . .
C20 C -0.5058(11) 0.6963(6) 0.0374(4) 0.0583(18) Uani 1 1 d . . . . .
H20 H -0.562698 0.626291 0.021176 0.070 Uiso 1 1 calc R U . . .
C21 C 0.2956(9) 0.7298(5) 0.6604(3) 0.0447(14) Uani 1 1 d . . . . .
H21 H 0.287199 0.672187 0.681688 0.054 Uiso 1 1 calc R U . . .
C22 C 0.2000(10) 0.8151(5) 0.6848(3) 0.0475(15) Uani 1 1 d . . . . .
C23 C 0.0499(10) 0.8373(5) 0.7457(4) 0.0508(16) Uani 1 1 d . . . . .
C24 C -0.0878(12) 0.9097(6) 0.7391(4) 0.067(2) Uani 1 1 d . . . . .
H24 H -0.078685 0.946396 0.698612 0.080 Uiso 1 1 calc R U . . .
C25 C -0.2380(14) 0.9255(7) 0.7941(6) 0.084(3) Uani 1 1 d . . . . .
H25 H -0.326523 0.975448 0.790823 0.101 Uiso 1 1 calc R U . . .
C26 C -0.2626(15) 0.8738(8) 0.8510(5) 0.088(3) Uani 1 1 d . . . . .
H26 H -0.372165 0.884316 0.884599 0.105 Uiso 1 1 calc R U . . .
C27 C -0.1213(16) 0.8025(8) 0.8602(5) 0.094(3) Uani 1 1 d . . . . .
H27 H -0.129481 0.769125 0.902887 0.113 Uiso 1 1 calc R U . . .
C28 C 0.0304(12) 0.7820(7) 0.8058(4) 0.072(2) Uani 1 1 d . . . . .
H28 H 0.118063 0.731833 0.809418 0.087 Uiso 1 1 calc R U . . .
N1 N 0.6173(8) 0.4803(4) 0.2814(3) 0.0528(14) Uani 1 1 d . . . . .
N2 N 0.7488(8) 0.5490(4) 0.4499(3) 0.0446(12) Uani 1 1 d . . . . .
N3 N 0.0807(8) 0.5748(4) 0.1543(3) 0.0520(13) Uani 1 1 d . . . . .
N4 N -0.0660(8) 0.5051(4) 0.0951(3) 0.0564(14) Uani 1 1 d . . . . .
N5 N -0.2130(9) 0.5533(4) 0.0642(3) 0.0574(15) Uani 1 1 d . . . . .
N6 N 0.4044(9) 0.7482(4) 0.5987(3) 0.0498(13) Uani 1 1 d . . . . .
N7 N 0.3812(10) 0.8409(4) 0.5858(3) 0.0645(16) Uani 1 1 d . . . . .
N8 N 0.2572(10) 0.8795(4) 0.6382(3) 0.0636(16) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 C29 Cl1 106.2(7) . . ?
N1 C1 C2 123.7(5) . . ?
C3 C2 C1 117.5(5) . . ?
C2 C3 C11 121.2(5) . . ?
C2 C3 N3 117.0(5) . . ?
C11 C3 N3 121.7(5) . . ?
C5 C4 C11 121.9(5) . . ?
C4 C5 C9 120.6(5) . . ?
C7 C6 C9 121.8(5) . . ?
C7 C6 N6 119.5(5) . . ?
C9 C6 N6 118.6(5) . . ?
C6 C7 C8 117.3(5) . . ?
N2 C8 C7 124.4(5) . . ?
C6 C9 C10 116.1(5) . . ?
C6 C9 C5 123.7(5) . . ?
C10 C9 C5 120.1(5) . . ?
N2 C10 C9 122.7(5) . . ?
N2 C10 C12 118.4(5) . . ?
C9 C10 C12 118.9(5) . . ?
C3 C11 C12 116.9(5) . . ?
C3 C11 C4 123.9(5) . . ?
C12 C11 C4 119.2(5) . . ?
N1 C12 C11 123.0(5) . . ?
N1 C12 C10 118.1(5) . . ?
C11 C12 C10 118.9(5) . . ?
C14 C13 N3 105.8(6) . . ?
C13 C14 N5 108.7(5) . . ?
C13 C14 C15 131.8(6) . . ?
N5 C14 C15 119.5(5) . . ?
C20 C15 C16 117.6(6) . . ?
C20 C15 C14 121.3(6) . . ?
C16 C15 C14 121.1(6) . . ?
C17 C16 C15 119.5(7) . . ?
C18 C17 C16 121.2(9) . . ?
C19 C18 C17 119.8(7) . . ?
C20 C19 C18 120.0(8) . . ?
C19 C20 C15 121.9(7) . . ?
N6 C21 C22 104.4(5) . . ?
N8 C22 C21 107.8(5) . . ?
N8 C22 C23 122.0(5) . . ?
C21 C22 C23 130.0(6) . . ?
C28 C23 C24 119.8(6) . . ?
C28 C23 C22 121.0(6) . . ?
C24 C23 C22 119.0(6) . . ?
C25 C24 C23 118.4(7) . . ?
C26 C25 C24 123.4(8) . . ?
C25 C26 C27 119.1(8) . . ?
C28 C27 C26 120.0(8) . . ?
C27 C28 C23 119.2(7) . . ?
C12 N1 C1 117.5(5) . . ?
C8 N2 C10 117.7(5) . . ?
N4 N3 C13 109.9(5) . . ?
N4 N3 C3 120.0(5) . . ?
C13 N3 C3 130.1(5) . . ?
N5 N4 N3 107.5(5) . . ?
N4 N5 C14 108.1(5) . . ?
C21 N6 N7 110.9(5) . . ?
C21 N6 C6 128.8(5) . . ?
N7 N6 C6 120.2(5) . . ?
N8 N7 N6 106.1(5) . . ?
N7 N8 C22 110.8(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C29 Cl2 1.685(12) . ?
C29 Cl1 1.686(12) . ?
C1 N1 1.338(8) . ?
C1 C2 1.405(8) . ?
C2 C3 1.342(8) . ?
C3 C11 1.402(8) . ?
C3 N3 1.419(7) . ?
C4 C5 1.317(8) . ?
C4 C11 1.435(7) . ?
C5 C9 1.425(7) . ?
C6 C7 1.339(8) . ?
C6 C9 1.399(8) . ?
C6 N6 1.441(7) . ?
C7 C8 1.399(8) . ?
C8 N2 1.307(7) . ?
C9 C10 1.407(7) . ?
C10 N2 1.350(6) . ?
C10 C12 1.442(7) . ?
C11 C12 1.405(7) . ?
C12 N1 1.337(7) . ?
C13 C14 1.318(8) . ?
C13 N3 1.360(8) . ?
C14 N5 1.377(8) . ?
C14 C15 1.468(8) . ?
C15 C20 1.374(9) . ?
C15 C16 1.398(10) . ?
C16 C17 1.365(10) . ?
C17 C18 1.357(12) . ?
C18 C19 1.356(11) . ?
C19 C20 1.355(9) . ?
C21 N6 1.343(7) . ?
C21 C22 1.368(8) . ?
C22 N8 1.339(8) . ?
C22 C23 1.457(8) . ?
C23 C28 1.391(9) . ?
C23 C24 1.392(8) . ?
C24 C25 1.377(10) . ?
C25 C26 1.315(11) . ?
C26 C27 1.404(12) . ?
C27 C28 1.386(10) . ?
N3 N4 1.334(7) . ?
N4 N5 1.305(6) . ?
N6 N7 1.349(7) . ?
N7 N8 1.292(7) . ?
