Fluorescent cadmium(ii) metal–organic frameworks exhibit excellent stability and detection ability to Fe3+ and MnO4− ions
Cen, Peipei; Ma, Tongtong; Jiang, Fujunrui; Zhang, Fengyuan; He, Yanping; Ding, Runmei; Tian, Danian; New Journal of Chemistry 47 (2023) 16741–16747; doi:10.1039/D3NJ02631K

data_7062666
_publ_section_title
;
 Fluorescent cadmium(ii) metal--organic frameworks exhibit excellent
 stability and detection ability to Fe3+ and MnO4&#x2212; ions
;
_journal_issue                   35
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16741
_journal_page_last               16747
_journal_paper_doi               10.1039/D3NJ02631K
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C648 H388 Cd17 O96'
_chemical_formula_sum            'C648 H396 Cd17 O96'
_chemical_formula_weight         11628.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2022-06-21
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-06-21 deposited with the CCDC.	2023-08-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.922(2)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   17.9028(5)
_cell_length_b                   38.1443(11)
_cell_length_c                   31.7645(9)
_cell_measurement_reflns_used    9887
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      47.63
_cell_measurement_theta_min      2.45
_cell_volume                     21429.2(11)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      189.98
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON II'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.1175
_diffrn_reflns_av_unetI/netI     0.0719
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            147613
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        51.361
_diffrn_reflns_theta_max         51.361
_diffrn_reflns_theta_min         2.358
_exptl_absorpt_coefficient_mu    2.510
_exptl_crystal_density_diffrn    0.901
_exptl_crystal_description       block
_exptl_crystal_F_000             5868
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_platon_squeeze_details          )
_refine_diff_density_max         1.139
_refine_diff_density_min         -0.898
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       0.00018(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1021
_refine_ls_number_reflns         17720
_refine_ls_number_restraints     1238
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1537
_refine_ls_R_factor_gt           0.0902
_refine_ls_shift/su_max          0.082
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1848P)^2^+36.7270P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2760
_refine_ls_wR_factor_ref         0.3258
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8962
_reflns_number_total             17720
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj02631k2.cif
_cod_data_source_block           znz4247_0m_a_sq
_cod_depositor_comments
'Adding full bibliography for 7062666--7062667.cif.'
_cod_database_code               7062666
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.787
_shelx_estimated_absorpt_t_min   0.787
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
2. Restrained distances
 C7_2-O1_2 \\sim C7_2-O2_2
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
4. Same fragment restrains
{O1A_2, O2A_2, C1A_2, C2A_2, C3A_2, C4A_2, C5A_2, C6A_2, C7A_2, C8A_2, C9A_2,
C10A_2, C11A_2, C12A_2, C13A_2} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O1_2, O2_2, C1_2, C2_2, C3_2, C4_2, C5_2, C6_2, C7_2, C8_2, C9_2, C10_2,
C11_2, C12_2, C13_2}
{C14_2, C15A_2, C16A_2, C17A_2, C18A_2, C19A_2, C20A_2} sigma for 1-2: 0.02,
1-3: 0.04
as in
{C14_2, C15_2, C16_2, C17_2, C18_2, C19_2, C20_2}
5. Others
 Sof(O1A)=Sof(O2A)=Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=
 Sof(H4A)=Sof(C5A)=Sof(C6A)=Sof(H6A)=Sof(C7A)=Sof(C8A)=Sof(C9A)=Sof(H9A)=
 Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(C12A)=Sof(H12A)=Sof(C13A)=Sof(H13A)=1-FVAR(1)
 Sof(O1)=Sof(O2)=Sof(C1)=Sof(H1)=Sof(C2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=
 Sof(C5)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(C8)=Sof(C9)=Sof(H9)=Sof(C10)=Sof(H10)=
 Sof(C11)=Sof(C12)=Sof(H12)=Sof(C13)=Sof(H13)=FVAR(1)
 Sof(C15A)=Sof(C16A)=Sof(H16A)=Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(C19A)=
 Sof(H19A)=Sof(C20A)=Sof(H20A)=1-FVAR(2)
 Sof(C15)=Sof(C16)=Sof(H16)=Sof(C17)=Sof(H17)=Sof(C18)=Sof(C19)=Sof(H19)=
 Sof(C20)=Sof(H20)=FVAR(2)
 Sof(Cd3A)=0.5*(1-FVAR(4))
 Sof(Cd3)=0.5*FVAR(4)
 Fixed Sof: Cd1(0.125) H4A(0.5)
6.a Rotating group:
 O4(H4A)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C10(H10), C14(H14), C15(H15),
 C17(H17), C19(H19), C20(H20), C22(H22), C23(H23), C26(H26), C27(H27), C29(H29),
  C30(H30), C32(H32), C33(H33), C35(H35), C36(H36), C39(H39), C40(H40),
 C42(H42), C43(H43), C45(H45), C46(H46), C48(H48), C49(H49), C51(H51), C52(H52),
  C54(H54), C1(H1), C3(H3), C4(H4), C6(H6), C9(H9), C10(H10), C12(H12),
 C13(H13), C1A(H1A), C3A(H3A), C4A(H4A), C6A(H6A), C9A(H9A), C10A(H10A),
 C12A(H12A), C13A(H13A), C16(H16), C17(H17), C19(H19), C20(H20), C22(H22),
 C23(H23), C25(H25), C26(H26), C16A(H16A), C17A(H17A), C19A(H19A), C20A(H20A)
6.c Fitted hexagon refined as free rotating group:
 C1(C2,C3,C4,C5,C6), C8(C9,C10,C11,C12,C13), C1A(C2A,C3A,C4A,C5A,C6A), C15(C16,
 C17,C18,C19,C20)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'