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_7708547
_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         'C43 H36 Cd2 N6 O10 S2'
_chemical_formula_sum            'C43 H36 Cd2 N6 O10 S2'
_chemical_formula_weight         1085.70
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_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                 90.661(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.9212(9)
_cell_length_b                   10.3352(3)
_cell_length_c                   34.8506(15)
_cell_measurement_reflns_used    25933
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.9640
_cell_measurement_theta_min      2.2700
_cell_volume                     8615.6(6)
_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 0.999
_diffrn_measured_fraction_theta_max 0.977
_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    0.60    --   20.00  54.00 -20.94  368
  2  \w    -74.00 110.00   0.50    0.60    --   20.00  54.00  90.00  368
  3  \w    -74.00 110.00   0.50    0.60    --   20.00  54.00  90.00  368
  4  \w    -74.00  91.00   0.50    0.60    --   20.00  54.00 -95.10  330
  5  \w    -74.00 -49.00   0.50    0.60    --   20.00  54.00  27.83   50
  6  \w    -17.00  48.00   0.50    0.60    --   20.00  54.00  27.83  130
  7  \w     62.00 106.00   0.50    0.60    --   20.00  54.00  27.83   88
  8  \w    -74.00 -23.00   0.50    0.60    --   20.00  54.00 -37.35  102
  9  \w    -21.00   5.00   0.50    0.60    --   20.00  54.00 -37.35   52
 10  \w     79.00 104.00   0.50    0.60    --   20.00  54.00 -37.35   50
 11  \w    -74.00  93.00   0.50    0.60    --   20.00  54.00-160.56  334
 12  \w    -74.00  44.00   0.50    0.60    --   20.00  54.00-109.61  236
 13  \w    -63.00  58.00   0.50    0.60    --   20.00  54.00 107.69  242
 14  \w    -73.00 -13.00   0.50    0.60    --   20.00  54.00  60.00  120
 15  \w      8.00  34.00   0.50    0.60    --   20.00  54.00  60.00   52
 16  \w    -74.00 -29.00   0.50    0.60    --   20.00  54.00  19.24   90
 17  \w    -74.00  68.00   0.50    0.60    --   20.00  54.00 169.77  284
;
_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      -0.0208770500
_diffrn_orient_matrix_UB_12      -0.0114433500
_diffrn_orient_matrix_UB_13      0.0138892500
_diffrn_orient_matrix_UB_21      -0.0192445500
_diffrn_orient_matrix_UB_22      -0.0166175500
_diffrn_orient_matrix_UB_23      -0.0148141500
_diffrn_orient_matrix_UB_31      0.0085077000
_diffrn_orient_matrix_UB_32      -0.0656365000
_diffrn_orient_matrix_UB_33      0.0013022000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            116794
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.480
_diffrn_reflns_theta_min         2.054
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.150
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39092
_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    1.674
_exptl_crystal_description       block
_exptl_crystal_F_000             4352
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.951
_refine_diff_density_min         -1.253
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         12823
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0339P)^2^+36.3857P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1123
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9849
_reflns_number_total             12823
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt03205d2.cif
_cod_data_source_block           sys-148
_cod_database_code               7708547
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C1 H1 O1 N1 Cd1 S1'
_shelx_estimated_absorpt_t_max   0.770
_shelx_estimated_absorpt_t_min   0.754
_reflns_odcompleteness_completeness 99.96
_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
 At 1.5 times of:
  All O(H) groups
2.a Rotating group:
 O9(H9), O10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C27(H27A,H27B), C20(H20A,H20B), C29(H29A,H29B), C39(H39A,
 H39B), C28(H28A,H28B), C30(H30A,H30B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3), C22(H22), C10(H10A), C24(H24), C42(H42), C9(H9A), C25(H25),
 C41(H41), C23(H23), C15(H15), C43(H43), C44(H44), C18(H18), C34(H34), C16(H16),
  C17(H17), C37(H37), C35(H35), C36(H36)
;
_shelx_res_checksum              99220
_shelx_hkl_checksum              69676
_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 1.948
_oxdiff_exptl_absorpt_empirical_full_min 0.679