Three new AIE-cored luminescent Cd-based MOFs with high quantum yields and selective detection of ions in aqueous media
Chen, Wei-Min; Zhang, Yi; Xue, Zhen-Dong; Zhu, Hao-Yu; Gao, Qiang; Chen, Li-Zhuang; Wang, Fang-Ming; CrystEngComm 26 (2024) 3483–3489; doi:10.1039/D4CE00446A

data_7248796
_publ_section_title
;
 Three new AIE-cored luminescent Cd-based MOFs with high quantum yields
 and selective detection of ions in aqueous media
;
_journal_issue                   26
_journal_name_full               CrystEngComm
_journal_page_first              3483
_journal_page_last               3489
_journal_paper_doi               10.1039/D4CE00446A
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C37 H26 Cd N2 O6'
_chemical_formula_sum            'C37 H26 Cd N2 O6'
_chemical_formula_weight         707.00
_space_group_crystal_system      orthorhombic
_space_group_IT_number           48
_space_group_name_Hall           '-P 2ab 2bc'
_space_group_name_H-M_alt        'P n n n :2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2023-03-14
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2023-03-18 deposited with the CCDC.	2024-05-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.1803(7)
_cell_length_b                   15.8937(8)
_cell_length_c                   31.1603(12)
_cell_measurement_reflns_used    1907
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      14.537
_cell_measurement_theta_min      2.563
_cell_volume                     7518.1(6)
_computing_cell_refinement       'SAINT V8.40B (1, 2016)'
_computing_data_reduction        'SAINT V8.40B (1, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1810
_diffrn_reflns_av_unetI/netI     0.1742
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            34022
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.024
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_min         1.855
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_description       needle
_exptl_crystal_F_000             2864
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         6434
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1882
_refine_ls_R_factor_gt           0.0742
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0951P)^2^+2.4001P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1681
_refine_ls_wR_factor_ref         0.2225
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2779
_reflns_number_total             6434
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00446a2.cif
_cod_data_source_block           1_sq_sq
_cod_depositor_comments          'Adding full bibliography for 7248796.cif.'
_cod_original_sg_symbol_H-M      'P n n n'
_cod_database_code               7248796
_shelx_shelxl_version_number     2016/6
_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.a Rotating group:
 O11(H11A,H11B)
2.b Aromatic/amide H refined with riding coordinates:
 C0AA(H0AA), C3AA(H3AA), C2AA(H2AA), C1AA(H1AA), C7(H7), C9(H9), C11(H11),
 C13(H13), C14(H14), C18(H18), C33(H33), C62(H62), C69(H69), C79(H79), C80(H80),
  C86(H86), C95(H95), C100(H100), C108(H108), C157(H157), C168(H168),
 C186(H186), C188(H188), C192(H192)
;
_shelx_res_checksum              28499
_shelx_hkl_checksum              26187
_shelx_fab_checksum              2717
_olex2_submission_special_instructions 'No special instructions were received'