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_1575847
_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         '2(C31 H26 B Ir N5 O2), C H4 O, 2(Cl)'
_chemical_formula_sum            'C63 H56 B2 Cl2 Ir2 N10 O5'
_chemical_formula_weight         1510.09
_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_date             2025-08-27
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2025-09-01 deposited with the CCDC.	2025-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                87.065(3)
_cell_angle_beta                 81.110(3)
_cell_angle_gamma                88.302(3)
_cell_formula_units_Z            1
_cell_length_a                   8.7241(3)
_cell_length_b                   12.3618(4)
_cell_length_c                   13.4942(5)
_cell_measurement_reflns_used    9161
_cell_measurement_temperature    150.1(1)
_cell_measurement_theta_max      76.60
_cell_measurement_theta_min      3.56
_cell_volume                     1435.57(9)
_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      150.1(1)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix3000'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13095
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.821
_diffrn_reflns_theta_min         3.319
_exptl_absorpt_coefficient_mu    10.192
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.36
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) 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    1.747
_exptl_crystal_description       irregular
_exptl_crystal_F_000             742
_refine_diff_density_max         0.787
_refine_diff_density_min         -1.449
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         5962
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0270
_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^)+(0.0432P)^2^+1.2332P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0691
_refine_ls_wR_factor_ref         0.0709
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5644
_reflns_number_total             5962
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01291k2.cif
_cod_data_source_block           11
_cod_depositor_comments
'Adding full bibliography for 1575847--1575850.cif.'
_cod_database_code               1575847
_shelx_shelxl_version_number     2018/3
_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. Restrained distances
 C32B-O3
 1.45 with sigma of 0.02
3. Others
 Fixed Sof: C32B(0.5) H32a(0.5) H32b(0.5) H32c(0.5) O3(0.5) H3a(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C27(H27), C11(H11), C22(H22), C29(H29), C14(H14), C2(H2a), C19(H19),
  C5(H5), C30(H30), C20(H20), C16(H16), C10(H10), C15(H15), C24(H24), C23(H23),
 C25(H25), C3(H3), C21(H21), C9(H9), C8(H8), C4(H4)
4.b Idealised Me refined as rotating group:
 C31(H31a,H31b,H31c), C32B(H32a,H32b,H32c)
4.c Idealised tetrahedral OH refined as rotating group:
 O2(H2), O3(H3a)
;
_shelx_res_checksum              79726
_olex2_submission_special_instructions 'No special instructions were received'