Coordination polymers with iridium(III) metalloligands: the effect of pore size upon luminescent cation sensing.
Hong, Zhejun; Siripanich, Pattara; Stansfield, Oliver G.; Hall, Christopher R.; Connell, Timothy U.; Hua, Carol; Dalton transactions (Cambridge, England : 2003) 54 (2025) 11656–11666; doi:10.1039/d5dt00813a

data_7718969
_publ_section_title
;
 Coordination polymers with iridium(III) metalloligands: the effect of
 pore size upon luminescent cation sensing.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11656
_journal_page_last               11666
_journal_paper_doi               10.1039/d5dt00813a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety
'C38 H22 Cd0.5 Ir N4 O4 S2, C3 H7 N O, [+ solvents]0.75[C3H7NO]'
_chemical_formula_sum            'C43.25 H34.25 Cd0.5 Ir N5.75 O5.75 S2'
_chemical_formula_weight         1039.03
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-06-19
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Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_audit_update_record
;
2025-06-19 deposited with the CCDC.	2025-06-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
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_cell_length_b                   10.917(2)
_cell_length_c                   18.882(4)
_cell_measurement_reflns_used    2720
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      29.75
_cell_measurement_theta_min      0.78
_cell_volume                     7631(3)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'AS QEGUI'
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_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      100.0(2)
_diffrn_detector_area_resol_mean 13.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0141
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.908
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            133050
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.108
_diffrn_reflns_theta_min         1.100
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.939
_exptl_absorpt_correction_T_max  0.4344
_exptl_absorpt_correction_T_min  0.3055
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_description       block
_exptl_crystal_F_000             4104
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.759
_refine_diff_density_min         -1.593
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       0.00027(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         12148
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0291
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0485P)^2^+4.4572P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0861
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10686
_reflns_number_total             12148
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00813a2.cif
_cod_data_source_block           ch-1-1c4x
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7718966--7718969.cif.
;
_cod_original_formula_sum        'C43.25 H34.25 Cd0.50 Ir N5.75 O5.75 S2'
_cod_database_code               7718969
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.694
_shelx_estimated_absorpt_t_min   0.537
_diffrn_measurement_detector_type 'Dectris Eiger 16M'
_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
2.a Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00M(H00M), C00N(H00N), C00O(H00O), C26(H26), C18(H18),
 C00T(H00T), C00X(H00X), C23(H23), C25(H25), C16(H16), C2(H2), C15(H15),
 C24(H24), C17(H17), C13(H13), C5(H5), C11(H11), C12(H12), C4(H4), C27(H27),
 C3(H3), C10(H10)
2.b Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              72959
_shelx_hkl_checksum              61478
_shelx_fab_checksum              83581
_olex2_submission_special_instructions 'No special instructions were received'