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_7718966
_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
'2(C68 H36 Cd F8 Ir2 N8 O8), C3 H7 N O, 3[C3H7NO], 8[H2O]'
_chemical_formula_sum            'C148 H116 Cd2 F16 Ir4 N20 O28'
_chemical_formula_weight         3920.20
_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             2025-06-11
_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                104.25(3)
_cell_angle_beta                 91.45(3)
_cell_angle_gamma                98.27(3)
_cell_formula_units_Z            2
_cell_length_a                   18.749(4)
_cell_length_b                   19.120(4)
_cell_length_c                   20.296(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                     6965(3)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_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 0.929
_diffrn_measured_fraction_theta_max 0.929
_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  0.0478
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 0.929
_diffrn_reflns_Laue_measured_fraction_max 0.929
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            77990
_diffrn_reflns_point_group_measured_fraction_full 0.929
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.037
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.212
_exptl_absorpt_correction_T_max  0.4345
_exptl_absorpt_correction_T_min  0.2374
_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    1.869
_exptl_crystal_description       block
_exptl_crystal_F_000             3832
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         4.300
_refine_diff_density_min         -1.974
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1758
_refine_ls_number_reflns         22872
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0686P)^2^+29.8867P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1329
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20935
_reflns_number_total             22872
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00813a2.cif
_cod_data_source_block           ch-1-1c3x
_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_database_code               7718966
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.729
_shelx_estimated_absorpt_t_min   0.611
_diffrn_measurement_detector_type 'Dectris Eiger 16M'
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 C95(H95), C116(H116), C79(H79), C42(H42), C44(H44), C73(H73), C22(H22),
 C105(H105), C45(H45), C82(H82), C40(H40), C125(H125), C2(H2), C110(H110),
 C76(H76), C78(H78), C127(H127), C106(H106), C56(H56), C91(H91), C107(H107),
 C8(H8), C102(H102), C1(H1), C118(H118), C93(H93), C112(H112), C113(H113),
 C69(H69), C59(H59), C5(H5), C122(H122), C101(H101), C34(H34), C61(H61),
 C47(H47), C37(H37), C136(H136), C65(H65), C70(H70), C90(H90), C68(H68),
 C48(H48), C67(H67), C54(H54), C20(H20), C124(H124), C66(H66), C135(H135),
 C49(H49), C84(H84), C10(H10), C88(H88), C38(H38), C133(H133), C129(H129),
 C99(H99), C14(H14), C31(H31), C89(H89), C123(H123), C50(H50), C13(H13),
 C33(H33), C11(H11), C16(H16), C15(H15), C32(H32), C138(H138), C134(H134),
 C100(H100), C25(H25), C27(H27)
1.b Idealised Me refined as rotating group:
 C139(H13A,H13B,H13C), C137(H13D,H13E,H13F)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              85294
_shelx_hkl_checksum              659
_shelx_fab_checksum              57180
_olex2_submission_special_instructions 'No special instructions were received'