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_7243538
_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         'C15 H13 Cd N2 O5 S'
_chemical_formula_sum            'C15 H13 Cd N2 O5 S'
_chemical_formula_weight         445.73
_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     iterative
_audit_block_doi                 10.5517/ccdc.csd.cc26l3c9
_audit_creation_date             2020-10-13
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-11-09 deposited with the CCDC.	2021-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                111.317(3)
_cell_angle_beta                 96.567(3)
_cell_angle_gamma                105.524(4)
_cell_formula_units_Z            2
_cell_length_a                   6.2638(3)
_cell_length_b                   10.7726(4)
_cell_length_c                   12.3880(4)
_cell_measurement_reflns_used    8710
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.4010
_cell_measurement_theta_min      2.2070
_cell_volume                     729.15(6)
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16486
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         2.171
_exptl_absorpt_coefficient_mu    1.672
_exptl_crystal_density_diffrn    2.030
_exptl_crystal_description       block
_exptl_crystal_F_000             442
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         2856
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0218
_refine_ls_R_factor_gt           0.0208
_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^)+(0.0291P)^2^+0.4866P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0545
_refine_ls_wR_factor_ref         0.0549
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2733
_reflns_number_total             2856
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce01128f2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7243538--7243539.cif.'
_cod_original_cell_volume        729.15(5)
_cod_database_code               7243538
_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 N(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Rotating group:
 O5(H5A)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B)
2.c Aromatic/amide H refined with riding coordinates:
 N2(H2), C12(H12), C3(H3), C13(H13), C5(H5), C4(H4), C6(H6)
;
_shelx_res_checksum              66523
_shelx_hkl_checksum              90423
_olex2_submission_special_instructions 'No special instructions were received'