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_7243732
_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         'C62 H42 Cd3 N12 O14'
_chemical_formula_sum            'C62 H42 Cd3 N12 O14'
_chemical_formula_weight         1516.27
_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             2019-10-11
_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                86.098(4)
_cell_angle_beta                 76.446(5)
_cell_angle_gamma                72.064(5)
_cell_formula_units_Z            1
_cell_length_a                   10.0981(7)
_cell_length_b                   11.7986(7)
_cell_length_c                   12.4956(6)
_cell_measurement_reflns_used    3117
_cell_measurement_temperature    250.01(10)
_cell_measurement_theta_max      72.9150
_cell_measurement_theta_min      3.9320
_cell_volume                     1376.95(15)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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_environment      N~2~
_diffrn_ambient_temperature      250.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -68.00  33.00   1.00    2.00    --  -39.95  57.00   0.00  101
  2  \w    -64.00  32.00   1.00    2.00    --  -39.95  38.00 120.00   96
  3  \w    -36.00  73.00   1.00    2.00    --   39.95 -77.00-180.00  109
  4  \w     24.00 157.00   1.00    2.00    --  105.48 -15.00 120.00  133
  5  \w     94.00 178.00   1.00    2.00    --  105.48  45.00 120.00   84
  6  \w     71.00 101.00   1.00    2.00    --  105.48 -94.00 150.00   30
  7  \w     84.00 114.00   1.00    2.00    --  105.48-125.00 -60.00   30
  8  \w     38.00  65.00   1.00    2.00    --  105.48 -94.00 150.00   27
  9  \w     42.00 126.00   1.00    2.00    --  105.48 -30.00 -60.00   84
 10  \w     33.00 131.00   1.00    2.00    --  105.48 -61.00  60.00   98
 11  \w     41.00 127.00   1.00    2.00    --  105.48 -61.00-180.00   86
 12  \w     87.00 109.00   1.00    2.00    --  105.48-125.00  90.00   22
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0110314000
_diffrn_orient_matrix_UB_12      -0.1284579000
_diffrn_orient_matrix_UB_13      0.0393920000
_diffrn_orient_matrix_UB_21      -0.1495923000
_diffrn_orient_matrix_UB_22      0.0153092000
_diffrn_orient_matrix_UB_23      -0.0195775000
_diffrn_orient_matrix_UB_31      0.0677739000
_diffrn_orient_matrix_UB_32      -0.0457012000
_diffrn_orient_matrix_UB_33      -0.1190140000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7827
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        65.978
_diffrn_reflns_theta_max         65.978
_diffrn_reflns_theta_min         3.639
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    9.908
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27338
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.829
_exptl_crystal_description       block
_exptl_crystal_F_000             754
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.861
_refine_diff_density_min         -0.825
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         4742
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0448
_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^)+(0.0783P)^2^+1.3402P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1289
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4009
_reflns_number_total             4742
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce01264a2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7243730--7243733.cif.'
_cod_original_cell_volume        1376.96(15)
_cod_database_code               7243732
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.383
_shelx_estimated_absorpt_t_min   0.269
_reflns_odcompleteness_completeness 94.14
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10),
 C11(H11), C13(H13), C14(H14), C15(H15), C16(H16), C19(H19), C21(H21), C23(H23),
  C26(H26), C27(H27), C29(H29), C30(H30)
;
_shelx_res_checksum              18050
_shelx_hkl_checksum              50130
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.532
_oxdiff_exptl_absorpt_empirical_full_min 0.476