Two chemically robust Cd(II)-frameworks for efficient sensing of levofloxacin, benzaldehyde, and Fe3+ ions
Su, Yu-Qiao; Fu, Lianshe; Cui, Guang Hua; Dalton Transactions  (2021) –; doi:10.1039/D1DT03205D

data_7708548
_publ_section_title
;
 Two chemically robust Cd(II)-frameworks for efficient sensing of
 levofloxacin, benzaldehyde, and Fe3+ ions
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03205D
_journal_year                    2021
_chemical_formula_moiety         'C22 H18 Cd N3 O4 S'
_chemical_formula_sum            'C22 H18 Cd N3 O4 S'
_chemical_formula_weight         532.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-12-22
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-08-15 deposited with the CCDC.	2021-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.238(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1950(12)
_cell_length_b                   21.3148(15)
_cell_length_c                   10.7401(9)
_cell_measurement_reflns_used    8149
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.1180
_cell_measurement_theta_min      2.4110
_cell_volume                     2075.1(4)
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.943
_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    0.50    --   20.00  54.00-180.00  368
  2  \w    -23.00  92.00   0.50    0.50    --   20.00  54.00  30.00  230
  3  \w    -23.00  92.00   0.50    0.50    --   20.00  54.00  30.00  230
  4  \w     11.00 110.00   0.50    0.50    --   20.00  54.00 120.00  198
  5  \w    -66.00 -41.00   0.50    0.50    --   20.00  54.00   0.00   50
  6  \w    -36.00 110.00   0.50    0.50    --   20.00  54.00   0.00  292
  7  \w    -69.00 -32.00   0.50    0.50    --   20.00  54.00-150.00   74
  8  \w     56.00 110.00   0.50    0.50    --   20.00  54.00-150.00  108
;
_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      0.0287593000
_diffrn_orient_matrix_UB_12      -0.0039442000
_diffrn_orient_matrix_UB_13      0.0733107000
_diffrn_orient_matrix_UB_21      -0.0267777000
_diffrn_orient_matrix_UB_22      0.0301476000
_diffrn_orient_matrix_UB_23      0.0049863000
_diffrn_orient_matrix_UB_31      -0.0677805000
_diffrn_orient_matrix_UB_32      -0.0134851000
_diffrn_orient_matrix_UB_33      -0.0099441000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            27549
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.503
_diffrn_reflns_theta_min         2.337
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.188
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61314
_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_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_description       block
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.549
_refine_diff_density_min         -1.321
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5984
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0319
_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^)+(0.0346P)^2^+1.3242P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0785
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4961
_reflns_number_total             5984
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt03205d2.cif
_cod_data_source_block           sys-149
_cod_database_code               7708548
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C1 H1 O1 N1 Cd1 S1'
_shelx_estimated_absorpt_t_max   0.780
_shelx_estimated_absorpt_t_min   0.748
_reflns_odcompleteness_completeness 99.02
_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
2.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C16(H16A,H16B), C17(H17A,H17B), C15(H15A,H15B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C3(H3), C4(H4), C11(H11), C22(H22), C9(H9), C10(H10), C19(H19),
 C21(H21), C20(H20)
;
_shelx_res_checksum              47668
_shelx_hkl_checksum              58958
_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 1.661
_oxdiff_exptl_absorpt_empirical_full_min 0.745