Fluorescence sensing of nitrophenol explosives using a two-dimensional organic-metal chalcogenide fully covered with functional groups.
Pan, Yu; Wang, Chengpeng; Fu, Zhihua; Wang, Guang-E; Xu, Gang; Chemical communications (Cambridge, England) 58 (2022) 4615–4618; doi:10.1039/d2cc00834c

data_7129824
_publ_section_title
;
 Fluorescence sensing of nitrophenol explosives using a two-dimensional
 organic-metal chalcogenide fully covered with functional groups.
;
_journal_issue                   29
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4615
_journal_page_last               4618
_journal_paper_doi               10.1039/d2cc00834c
_journal_volume                  58
_journal_year                    2022
_chemical_formula_moiety         'C12 H10 Cd1.493 Cl O2 S2'
_chemical_formula_sum            'C12 H10 Cd1.493 Cl O2 S2'
_chemical_formula_weight         454.414
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     dual
_audit_creation_date             2021-09-13
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_cell_angle_alpha                90
_cell_angle_beta                 109.534(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.5869(7)
_cell_length_b                   11.9546(5)
_cell_length_c                   14.0741(7)
_cell_measurement_reflns_used    7133
_cell_measurement_temperature    99.98(13)
_cell_measurement_theta_max      60.3960
_cell_measurement_theta_min      4.0020
_cell_volume                     2630.1(2)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9926
_diffrn_measured_fraction_theta_max 0.9629
_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     37.00  62.00   0.50    1.19    --   72.41-114.00-150.00   50
  2  \w     89.00 131.00   0.50    1.19    --   72.41 114.00 -59.00   84
  3  \w     71.00  96.00   0.50    1.19    --   72.41 177.00  77.00   50
  4  \w    -10.00  46.00   0.50    0.30    --   -1.25  57.00  30.00  112
  5  \w    -11.00  71.00   0.50    0.30    --   -1.25  57.00-120.00  164
  6  \w     25.00  50.00   0.50    0.30    --   -1.25  57.00 -90.00   50
  7  \w    -91.00  -3.00   0.50    1.19    --  -74.91  57.00 -60.00  176
  8  \w    -70.00 -34.00   0.50    1.19    --  -74.91  38.00 -90.00   72
  9  \w    -71.00  -2.00   0.50    1.19    --  -74.91  38.00 -60.00  138
 10  \w   -114.00 -85.00   0.50    1.19    --  -74.91-114.00-150.00   58
 11  \w   -131.00 -81.00   0.50    1.19    --  -74.91-125.00 -90.00  100
 12  \w   -134.00-100.00   0.50    1.19    --  -74.91 -99.00 -60.00   68
 13  \w   -107.00 -82.00   0.50    1.19    --  -74.91-125.00   0.00   50
 14  \w   -144.00-104.00   0.50    1.19    --  -74.91-177.00  72.00   80
 15  \w   -143.00-118.00   0.50    1.19    --  -74.91-125.00   0.00   50
 16  \w   -146.00 -98.00   0.50    1.19    --  -74.91 -99.00-120.00   96
 17  \w   -107.00 -34.00   0.50    1.19    --  -74.91 114.00 -59.00  146
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0814554000
_diffrn_orient_matrix_UB_12      0.0279115000
_diffrn_orient_matrix_UB_13      0.0143168000
_diffrn_orient_matrix_UB_21      -0.0236191000
_diffrn_orient_matrix_UB_22      0.1067545000
_diffrn_orient_matrix_UB_23      -0.0212841000
_diffrn_orient_matrix_UB_31      0.0125167000
_diffrn_orient_matrix_UB_32      0.0191417000
_diffrn_orient_matrix_UB_33      0.0976146000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'micro-focus metaljet'
_diffrn_radiation_wavelength     1.3405
_diffrn_reflns_av_R_equivalents  0.0897
_diffrn_reflns_av_unetI/netI     0.0701
_diffrn_reflns_Laue_measured_fraction_full 0.9926
_diffrn_reflns_Laue_measured_fraction_max 0.9629
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            17147
_diffrn_reflns_point_group_measured_fraction_full 0.9926
_diffrn_reflns_point_group_measured_fraction_max 0.9629
_diffrn_reflns_theta_full        53.5427
_diffrn_reflns_theta_max         60.53
_diffrn_reflns_theta_min         2.46
_diffrn_source                   'micro-focus metaljet'
_exptl_absorpt_coefficient_mu    16.537
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    2.295
_exptl_crystal_F_000             1764.261
_refine_diff_density_max         19.8388
_refine_diff_density_min         -8.4576
_refine_diff_density_rms         1.3019
_refine_ls_d_res_high            0.7698
_refine_ls_d_res_low             15.6322
_refine_ls_goodness_of_fit_ref   2.1568
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    41
_refine_ls_number_parameters     338
_refine_ls_number_reflns         5813
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.1568
_refine_ls_R_factor_all          0.2100
_refine_ls_R_factor_gt           0.1976
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4901
_refine_ls_wR_factor_ref         0.4979
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              20
_reflns_limit_h_min              -21
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                4726
_reflns_number_total             5813
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d2cc00834c2.cif
_cod_data_source_block           exp_13209
_cod_depositor_comments          'Adding full bibliography for 7129824.cif.'
_cod_database_code               7129824
_reflns_odcompleteness_completeness 99.38
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Others
 Sof(Cda)=Sof(Cd1)=1-FVAR(1)
 Sof(Cd)=Sof(Cd03)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C00R(H00R), C01F(H01F), C00N(H00N), C00P(H00P), C00Z(H00Z), C01C(H01C),
 C012(H012), C00W(H00W), C01A(H01A), C017(H017), C010(H010), C00S(H00S), C4(H4),
  C7(H7), C013(H013), C00U(H00U)
3.b Idealised tetrahedral OH refined as rotating group:
 O00G(H00G), O00K(H00K), O00L(H00L), O00T(H00T)
;
_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 5.213
_oxdiff_exptl_absorpt_empirical_full_min 0.383