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_1575848
_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, 0.75[C4H10O1]'
_chemical_formula_sum            'C38 H35.5 B Cl Ir N7 O2.75'
_chemical_formula_weight         872.69
_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                95.1070(10)
_cell_angle_beta                 95.3820(10)
_cell_angle_gamma                109.1470(10)
_cell_formula_units_Z            2
_cell_length_a                   9.66760(10)
_cell_length_b                   10.6981(2)
_cell_length_c                   17.9209(2)
_cell_measurement_reflns_used    14640
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      70.98
_cell_measurement_theta_min      4.39
_cell_volume                     1729.02(4)
_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      150.0(1)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_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  0.0302
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19646
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.185
_diffrn_reflns_theta_min         4.411
_exptl_absorpt_coefficient_mu    8.579
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.57
_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    1.676
_exptl_crystal_description       plank
_exptl_crystal_F_000             867
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.155
_refine_diff_density_min         -1.651
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         6651
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0449P)^2^+4.2421P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0844
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6481
_reflns_number_total             6651
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01291k2.cif
_cod_data_source_block           18
_cod_depositor_comments
'Adding full bibliography for 1575847--1575850.cif.'
_cod_original_formula_sum        'C38 H35.50 B Cl Ir N7 O2.75'
_cod_database_code               1575848
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.783
_shelx_estimated_absorpt_t_min   0.341
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H2 of O2
 At 1.5 times of:
  All C(H,H,H) groups, H1 of O1
2. Uiso/Uaniso restraints and constraints
Cl1A \\sim Cl1B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
3. Others
 Sof(H1)=Sof(Cl1B)=Sof(C35A)=Sof(H35D)=Sof(H35E)=Sof(H35F)=1-FVAR(1)
 Sof(H2)=Sof(Cl1A)=Sof(C35B)=Sof(H35A)=Sof(H35B)=Sof(H35C)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C18(H18), C4(H4), C16(H16), C13(H13), C3(H3), C5(H5), C15(H15),
 C25(H25), C6(H6), C8(H8), C12(H12), C17(H17), C23(H23), C22(H22), C10(H10),
 C24(H24), C11(H11), C27(H27), C32(H32), C34(H34), C28(H28), C30(H30), O2(H2),
 C29(H29)
4.b Idealised Me refined as rotating group:
 C35B(H35A,H35B,H35C), C35A(H35D,H35E,H35F)
4.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 60 electrons were 
found in a volume of 229\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
0.75[C4H10O1] per Asymmetric Unit 
which account for 63 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'