Luminescent iridium(III) complexes bearing boronic acid groups: potential sensors for carbohydrates.
Rahman, Rahad; Quazi, Nurul H.; White, Keith F.; Saker Neto, Nicolau; Hong, Yuning; Maeder, Marcel; Wilson, David J. D.; Barnard, Peter J.; Dalton transactions (Cambridge, England : 2003) 54 (2025) 15609–15622; doi:10.1039/d5dt01291k

data_1575849
_publ_section_title
;
 Luminescent iridium(III) complexes bearing boronic acid groups: potential
 sensors for carbohydrates.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15609
_journal_page_last               15622
_journal_paper_doi               10.1039/d5dt01291k
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C35 H28 B Ir N7 O2, Cl, 1[C4H10O1]'
_chemical_formula_sum            'C39 H38 B Cl Ir N7 O3'
_chemical_formula_weight         891.22
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2025-07-15
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2025-07-27 deposited with the CCDC.	2025-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                83.623(3)
_cell_angle_beta                 83.148(3)
_cell_angle_gamma                87.278(3)
_cell_formula_units_Z            2
_cell_length_a                   10.7251(4)
_cell_length_b                   12.7202(4)
_cell_length_c                   14.1482(5)
_cell_measurement_reflns_used    10563
_cell_measurement_temperature    190.0(1)
_cell_measurement_theta_max      71.10
_cell_measurement_theta_min      3.49
_cell_volume                     1903.38(12)
_computing_cell_refinement       'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_data_collection
'CrysAlisPro system (CCD 40.53 (release 29-04-2019))'
_computing_data_reduction        'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      190.0(1)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.363
_diffrn_reflns_theta_min         3.498
_exptl_absorpt_coefficient_mu    7.811
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023). Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_description       plate
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.021
_refine_diff_density_max         2.032
_refine_diff_density_min         -1.989
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         7341
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0598
_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^)+(0.1002P)^2^+3.0350P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1600
_refine_ls_wR_factor_ref         0.1662
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6287
_reflns_number_total             7341
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01291k2.cif
_cod_data_source_block           14
_cod_depositor_comments
'Adding full bibliography for 1575847--1575850.cif.'
_cod_original_cell_volume        1903.37(12)
_cod_database_code               1575849
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.853
_shelx_estimated_absorpt_t_min   0.430
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C6(H6), C8(H8), C11(H11), C20(H20), C10(H10), C3(H3), C18(H18),
 C5(H5), C4(H4), C17(H17), C15(H15), C16(H16), C33(H33), C12(H12), C32(H32),
 C27(H27), C25(H25), C22(H22), C34(H34), C28(H28), C30(H30), C24(H24), C23(H23)
2.b Idealised Me refined as rotating group:
 C35(H35a,H35b,H35c)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 90 electrons were 
found in a volume of 434\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
1[C4H10O1] per Asymmetric Unit 
which account for 84 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'