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_7718968
_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         'C68 H48 Cd Ir2 N8 O10, 8(H2 O)'
_chemical_formula_sum            'C68 H64 Cd Ir2 N8 O18'
_chemical_formula_weight         1778.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-06-10
_audit_creation_method
;
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                 99.00(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.4900(17)
_cell_length_b                   35.890(7)
_cell_length_c                   10.980(2)
_cell_measurement_reflns_used    2576
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.26
_cell_measurement_theta_min      2.22
_cell_volume                     3304.5(11)
_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(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'MX2 Beamline Australian Synchrotron'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0740
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            79326
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_min         1.135
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.415
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.376
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs (Bruker, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_description       needle
_exptl_crystal_F_000             1748
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.637
_refine_diff_density_min         -2.318
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         6024
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0828P)^2^+15.9859P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1393
_refine_ls_wR_factor_ref         0.1424
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5508
_reflns_number_total             6024
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00813a2.cif
_cod_data_source_block           irppy_h2o_406mx
_cod_depositor_comments
'Adding full bibliography for 7718966--7718969.cif.'
_cod_original_cell_volume        3304.5(12)
_cod_database_code               7718968
_shelx_shelxl_version_number     2019/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O2-H9B
 2.3 with sigma of 0.02
3.a Free rotating group:
 O6(H6A,H6B), O7(H7A,H7B), O8(H8A,H8B), O9(H9A,H9B)
3.b Rotating group:
 O5(H5A,H5B)
3.c Aromatic/amide H refined with riding coordinates:
 C26(H26), C31(H31), C11(H11), C29(H29), C10(H10), C3(H3), C2(H2), C8(H8),
 C5(H5), C23(H23), C32(H32), C24(H24), C22(H22), C9(H9), C4(H4), C16(H16),
 C13(H13), C15(H15), C21(H21), C20(H20), C19(H19), C14(H14)
;
_shelx_res_checksum              94764
_shelx_hkl_checksum              19867
_olex2_submission_special_instructions 'No special instructions were received'