Butterfly-like photo-responsive cyclometalated Ir(III) complex: emergence of a future cancer therapeutic agent.
U, Sreelekha; Das, Rishav; Latha Laxmi, Indrani Paramasivan; Roy, Nilmadhab; Roy, Riona; Mathivathanan, Logesh; Ramasamy, Tamizhselvi; Chakrabarty, Rinku; Paira, Priyankar; Dalton transactions (Cambridge, England : 2003) 54 (2025) 14728–14739; doi:10.1039/d5dt01164g

data_7719343
_publ_section_title
;
 Butterfly-like photo-responsive cyclometalated Ir(III) complex: emergence
 of a future cancer therapeutic agent.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14728
_journal_page_last               14739
_journal_paper_doi               10.1039/d5dt01164g
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C52 H38 Ir2 N8, 2(Cl), 4[CH4O], 4[H2O]'
_chemical_formula_sum            'C56 H62 Cl2 Ir2 N8 O8'
_chemical_formula_weight         1430.43
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-06-17
_audit_creation_method
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_audit_update_record
;
2025-08-01 deposited with the CCDC.	2025-08-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.918(5)
_cell_length_b                   27.918(5)
_cell_length_c                   14.433(3)
_cell_measurement_reflns_used    9495
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      25.64
_cell_measurement_theta_min      2.16
_cell_volume                     11249(4)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'APEX 4 (Bruker Inc.)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      300.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            114713
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.344
_diffrn_reflns_theta_min         2.157
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.883
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5289
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0797 before and 0.0673 after correction.
The Ratio of minimum to maximum transmission is 0.7093.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_description       block
_exptl_crystal_F_000             5648
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.928
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5151
_refine_ls_number_restraints     270
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0293
_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^)+(0.0387P)^2^+46.9261P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0805
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4080
_reflns_number_total             5151
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01164g2.cif
_cod_data_source_block           irdbpym_120123_0m_a
_cod_depositor_comments          'Adding full bibliography for 7719343.cif.'
_cod_original_cell_volume        11249(5)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               7719343
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.491
_shelx_estimated_absorpt_t_min   0.413
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C13(H13),
 C14(H14), C15(H15), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24),
  C25(H25), C26(H26)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              18459
_shelx_hkl_checksum              97675
_shelx_fab_checksum              61089
_olex2_submission_special_instructions 'No special instructions were received'