Two Cd(ii)-based metal–organic frameworks for the highly effective detection of Fe3+ ions and levofloxacin in aqueous media
Fu, Miao-Miao; Liu, Ce; Dong, Gui-Ying; CrystEngComm 23 (2021) 7397–7405; doi:10.1039/D1CE01128F

data_7243539
_publ_section_title
;
 Two Cd(ii)-based metal--organic frameworks for the highly effective
 detection of Fe3+ ions and levofloxacin in aqueous media
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              7397
_journal_page_last               7405
_journal_paper_doi               10.1039/D1CE01128F
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C14 H10 Cd N2 O4'
_chemical_formula_sum            'C15 H10 Cd N O4'
_chemical_formula_weight         380.64
_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     iterative
_audit_creation_date             2020-10-28
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-04-11 deposited with the CCDC.	2021-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                62.368(8)
_cell_angle_beta                 76.205(7)
_cell_angle_gamma                67.714(7)
_cell_formula_units_Z            2
_cell_length_a                   7.5153(6)
_cell_length_b                   9.8544(8)
_cell_length_c                   10.3104(9)
_cell_measurement_reflns_used    6785
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.9450
_cell_measurement_theta_min      2.2400
_cell_volume                     624.13(10)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.953
_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    -74.00 110.00   0.50    1.50    --   20.00  54.00-158.13  368
  2  \w    -74.00 110.00   0.50    1.50    --   20.00  54.00  90.00  368
  3  \w    -74.00 110.00   0.50    1.50    --   20.00  54.00 -90.00  368
  4  \w    -74.00 110.00   0.50    1.50    --   20.00  54.00  -1.58  368
  5  \w    -74.00 110.00   0.50    1.50    --   20.00  54.00  -1.58  368
  6  \w    -74.00 110.00   0.50    1.50    --   20.00  54.00-180.00  368
  7  \w    -74.00 110.00   0.50    1.50    --   20.00  54.00  60.00  368
  8  \w    -71.00  64.00   0.50    1.50    --   20.00  54.00-120.00  270
  9  \w    -74.00 107.00   0.50    1.50    --   20.00  54.00 -30.00  362
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0463473000
_diffrn_orient_matrix_UB_12      -0.0844041000
_diffrn_orient_matrix_UB_13      0.0258007000
_diffrn_orient_matrix_UB_21      0.0303549000
_diffrn_orient_matrix_UB_22      0.0087515000
_diffrn_orient_matrix_UB_23      -0.0733150000
_diffrn_orient_matrix_UB_31      0.0859949000
_diffrn_orient_matrix_UB_32      0.0106361000
_diffrn_orient_matrix_UB_33      0.0049020000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17532
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.444
_diffrn_reflns_theta_min         2.236
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.765
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    2.025
_exptl_crystal_description       block
_exptl_crystal_F_000             374
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.866
_refine_diff_density_min         -1.215
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3598
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0326
_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^)+(0.0337P)^2^+0.7084P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0776
_refine_ls_wR_factor_ref         0.0797
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3225
_reflns_number_total             3598
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce01128f2.cif
_cod_data_source_block           mm-18
_cod_depositor_comments
'Adding full bibliography for 7243538--7243539.cif.'
_cod_database_code               7243539
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C1 H1 O1 N1 Cd1'
_reflns_odcompleteness_completeness 99.06
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7a,H7b), C6(H6a,H6b)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C1(H1), C11(H11), C12(H12), C14(H14), C13(H13)
;
_shelx_res_checksum              56137
_shelx_hkl_checksum              82002
_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 1.386
_oxdiff_exptl_absorpt_empirical_full_min 0.739