Recyclable Luminescence Sensor for Dinotefuran in Water by Stable Cadmium‒Organic Framework
Jiao, Zhuo-Hao; Hou, Sheng-Li; Kang, Xiao-Min; Yang, Xiu-Pei; Zhao, Bin; Analytical Chemistry  (2021) –; doi:10.1021/acs.analchem.1c01007

data_1561941
_publ_section_title
;
 Recyclable Luminescence Sensor for Dinotefuran in Water by Stable
 Cadmium--Organic Framework
;
_journal_name_full               'Analytical Chemistry'
_journal_paper_doi               10.1021/acs.analchem.1c01007
_journal_year                    2021
_chemical_formula_moiety         'C54 H26 Cd3 N2 O16'
_chemical_formula_sum            'C54 H26 Cd3 N2 O16'
_chemical_formula_weight         1295.97
_chemical_name_systematic        123
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-03-06
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_cell_angle_alpha                90
_cell_angle_beta                 95.669(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.2764(10)
_cell_length_b                   25.4667(13)
_cell_length_c                   18.4671(13)
_cell_measurement_reflns_used    5667
_cell_measurement_temperature    309(200)
_cell_measurement_theta_max      26.8600
_cell_measurement_theta_min      3.3780
_cell_volume                     8085.3(9)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      309(200)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2116
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.881
_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     -9.00  18.00   1.00   35.00    --   18.63 -37.00-180.00   27
  2  \w     22.00  61.00   1.00   35.00    --   18.63 -99.00  30.00   39
  3  \w    -87.00  10.00   1.00   35.00    --  -19.56 -77.00 120.00   97
  4  \w    -44.00  48.00   1.00   35.00    --  -19.56  77.00-120.00   92
  5  \w    -26.00  -1.00   1.00   35.00    --  -19.56 -57.00-120.00   25
  6  \w    -86.00  11.00   1.00   35.00    --  -19.56 -19.00 -60.00   97
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0226225000
_diffrn_orient_matrix_UB_12      0.0228953000
_diffrn_orient_matrix_UB_13      -0.0080270000
_diffrn_orient_matrix_UB_21      0.0186183000
_diffrn_orient_matrix_UB_22      0.0038593000
_diffrn_orient_matrix_UB_23      -0.0321243000
_diffrn_orient_matrix_UB_31      -0.0290805000
_diffrn_orient_matrix_UB_32      -0.0153944000
_diffrn_orient_matrix_UB_33      -0.0197537000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_av_unetI/netI     0.0915
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.881
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30544
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.881
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.296
_diffrn_reflns_theta_min         2.941
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.828
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.065
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.844
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         9726
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0728
_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^)+(0.0381P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1076
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6405
_reflns_number_total             9726
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ac1c01007_si_002.cif
_cod_data_source_block           p210124c8_sq
_cod_database_code               1561941
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.852
_shelx_estimated_absorpt_t_min   0.682
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00U(H00U),
 C00V(H00V), C00W(H00W), C00X(H00X), C00Z(H00Z), C010(H010), C011(H011),
 C012(H012)
;
_shelx_res_checksum              1560
_shelx_hkl_checksum              84366
_shelx_fab_checksum              32044
_platon_squeeze_void_probe_radius 1.20
_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 2.347
_oxdiff_exptl_absorpt_empirical_full_min 0.695