Series of highly stable Cd(ii)-based MOFs as sensitive and selective sensors for detection of nitrofuran antibiotic
Zhou, Shanhe; Lu, Lu; Liu, Dong; Wang, Jun; Sakiyama, Hiroshi; Muddassir, Mohd.; Nezamzadeh-Ejhieh, Alireza; Liu, Jianqiang; CrystEngComm 23 (2021) 8043–8052; doi:10.1039/D1CE01264A

data_7243730
_publ_section_title
;
 Series of highly stable Cd(ii)-based MOFs as sensitive and selective
 sensors for detection of nitrofuran antibiotic
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              8043
_journal_page_last               8052
_journal_paper_doi               10.1039/D1CE01264A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C50 H46 Cd3 N8 O16, O'
_chemical_formula_sum            'C50 H46 Cd3 N8 O17'
_chemical_formula_weight         1368.15
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-09-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-08-08 deposited with the CCDC.	2021-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                94.375(8)
_cell_angle_beta                 108.088(7)
_cell_angle_gamma                94.539(8)
_cell_formula_units_Z            1
_cell_length_a                   9.965(5)
_cell_length_b                   10.598(5)
_cell_length_c                   12.540(6)
_cell_measurement_reflns_used    1878
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.399
_cell_measurement_theta_min      2.724
_cell_volume                     1247.8(10)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_unetI/netI     0.1049
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6194
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        24.989
_diffrn_reflns_theta_max         24.989
_diffrn_reflns_theta_min         2.450
_exptl_absorpt_coefficient_mu    1.351
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/3 (Bruker,2014/3) was used for absorption correction. wR2(int) was 0.0879 before and 0.0568 after correction. The Ratio of minimum to maximum transmission is 0.6281. The \l/2 correction factor is 0.00150.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_description       block
_exptl_crystal_F_000             682
_refine_diff_density_max         2.176
_refine_diff_density_min         -1.056
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         4286
_refine_ls_number_restraints     200
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0617
_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^)+(0.0887P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1479
_refine_ls_wR_factor_ref         0.1652
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2980
_reflns_number_total             4286
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce01264a2.cif
_cod_data_source_block           190919wj2_0m
_cod_depositor_comments
'Adding full bibliography for 7243730--7243733.cif.'
_cod_database_code               7243730
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 C25A-C24 = C24-C25
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N2) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18)
\\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C25) \\sim Ueq,
Uanis(N2A) \\sim Ueq, Uanis(C16A) \\sim Ueq, Uanis(C18A) \\sim Ueq, Uanis(C17A)
\\sim Ueq, Uanis(C19A) \\sim Ueq, Uanis(C20A) \\sim Ueq, Uanis(C25A) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 N1, N2, N2A, C16, C16A, C17, C17A, C18, C18A, C19, C19A, C20, C20A, C24, C25,
 C25A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(N2A)=Sof(C16A)=Sof(H16A)=Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(H18A)=
 Sof(C19A)=Sof(H19C)=Sof(H19D)=Sof(C20A)=Sof(H20C)=Sof(H20D)=Sof(H24C)=
 Sof(H24D)=Sof(C25A)=Sof(H25C)=Sof(H25D)=1-FVAR(1)
 Sof(N2)=Sof(C16)=Sof(H16)=Sof(C17)=Sof(H17)=Sof(C18)=Sof(H18)=Sof(C19)=
 Sof(H19A)=Sof(H19B)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H24A)=Sof(H24B)=Sof(C25)=
 Sof(H25A)=Sof(H25B)=FVAR(1)
 Fixed Sof: O9(0.5)
6.a Riding coordinates:
 O8(H8A,H8B)
6.b Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C19A(H19C,H19D), C20(H20A,H20B), C20A(H20C,H20D), C24(H24A,
 H24B), C24(H24C,H24D), C25(H25A,H25B), C25A(H25C,H25D)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C10(H10), C13(H13), C14(H14), C15(H15), C16(H16),
 C16A(H16A), C17(H17), C17A(H17A), C18(H18), C18A(H18A), C21(H21), C22(H22),
 C23(H23)
;
_shelx_res_checksum              8088
_shelx_hkl_checksum              97440
_olex2_submission_special_instructions 'No special instructions were received'