An AIE-ligand-based coordination polymer with a new wheel-shaped Cd6 cluster, a unique bamboo-like architecture and highly efficient dual-response sensing properties
Zhang, Jinfang; Zhao, Shunchang; Tao, Xingyu; Chen, Qinghan; Yin, Dejing; Zhang, Chi; New Journal of Chemistry 48 (2024) 3656–3664; doi:10.1039/D3NJ04960D

data_7062980
_publ_section_title
;
 An AIE-ligand-based coordination polymer with a new wheel-shaped Cd6
 cluster, a unique bamboo-like architecture and highly efficient
 dual-response sensing properties
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3656
_journal_page_last               3664
_journal_paper_doi               10.1039/D3NJ04960D
_journal_volume                  48
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C168 H96 Cd6 O28 S, [+ solvents]'
_chemical_formula_sum            'C168 H96 Cd6 O28 S'
_chemical_formula_weight         3268.90
_space_group_crystal_system      trigonal
_space_group_IT_number           159
_space_group_name_Hall           'P 3 -2c'
_space_group_name_H-M_alt        'P 3 1 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-12-21
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-01-16 deposited with the CCDC.	2024-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   19.7106(8)
_cell_length_b                   19.7106(8)
_cell_length_c                   26.2488(15)
_cell_measurement_reflns_used    9966
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      68.261
_cell_measurement_theta_min      2.587
_cell_volume                     8831.6(7)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       APEX-3
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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      100.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  ' Bruker D8 VENTURE CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1138
_diffrn_reflns_av_unetI/netI     0.0992
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            46406
_diffrn_reflns_point_group_measured_fraction_full 0.929
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.467
_diffrn_reflns_theta_min         2.588
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.288
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5320
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1488 before and 0.0768 after correction.
The Ratio of minimum to maximum transmission is 0.7064.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_description       block
_exptl_crystal_F_000             3264
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.766
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.478(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         10063
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0551
_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^)+(0.0523P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1400
_reflns_Friedel_coverage         0.853
_reflns_Friedel_fraction_full    0.857
_reflns_Friedel_fraction_max     0.854
_reflns_number_gt                6095
_reflns_number_total             10063
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj04960d2.cif
_cod_data_source_block           20231220_hg_3_0m
_cod_depositor_comments          'Adding full bibliography for 7062980.cif.'
_cod_original_cell_volume        8831.6(9)
_cod_database_code               7062980
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.572
_shelx_estimated_absorpt_t_min   0.572
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.522(18)
 0.478(18)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Restrained distances
 C43-C40
 1.53 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C18) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C10(H10), C11(H11), C13(H13), C14(H14),
 C19(H19), C20(H20), C21(H21), C22(H22), C28(H28), C27(H27), C26(H26), C25(H25),
  C31(H31), C32(H32), C34(H34), C35(H35), C38(H38), C39(H39), C41(H41),
 C42(H42), C47(H47), C48(H48), C49(H49), C50(H50), C53(H53), C54(H54), C55(H55),
  C56(H56)
5.b Fitted hexagon refined as free rotating group:
 C17(C18,C19,C20,C21,C22), C23(C28,C27,C26,C25,C24), C46(C47,C48,C49,C50,C51),
 C53(C54,C55,C56,C57,C52)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              87167
_shelx_fab_checksum              27506
_olex2_submission_special_instructions 'No special instructions were received'