2D luminescent metal‒organic framework: efficient and highly selective detection of 2,4,6-trinitrophenol at the ppb level
Fan, Ming Yue; Fu, Peng; Li, Jiao; Su, Zhong Min; Li, Xiao; Pan, Qing Qing; Hu, Xiao Li; CrystEngComm 23 (2021) 929–934; doi:10.1039/D0CE01581D

data_7241748
_publ_section_title
;
 2D luminescent metal--organic framework: efficient and highly selective
 detection of 2,4,6-trinitrophenol at the ppb level
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              929
_journal_page_last               934
_journal_paper_doi               10.1039/D0CE01581D
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C25 H21 Cd N4 O5'
_chemical_formula_sum            'C25 H21 Cd N4 O5'
_chemical_formula_weight         569.86
_chemical_name_systematic        CUST-531
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-07-19
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-10-22 deposited with the CCDC.	2020-12-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.34(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.460(14)
_cell_length_b                   10.231(10)
_cell_length_c                   18.54(2)
_cell_measurement_reflns_used    1439
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.85
_cell_measurement_theta_min      2.27
_cell_volume                     2361(4)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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 (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_av_unetI/netI     0.0667
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13589
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.293
_diffrn_reflns_theta_min         1.933
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.969
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_description       block
_exptl_crystal_F_000             1148
_refine_diff_density_max         0.953
_refine_diff_density_min         -1.180
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         4258
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0824P)^2^+1.9102P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1465
_refine_ls_wR_factor_ref         0.1673
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2857
_reflns_number_total             4258
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01581d2.cif
_cod_data_source_block           CUST-531
_cod_depositor_comments          'Adding full bibliography for 7241748.cif.'
_cod_original_cell_volume        2362(4)
_cod_database_code               7241748
_shelx_shelxl_version_number     2017/1
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C23 \\sim N4 \\sim C24 \\sim C25: within 3.8A with sigma of 0.005 and sigma for
terminal atoms of 0.01
O5 \\sim C23 \\sim N4 \\sim C25 \\sim C24: within 3.8A with sigma of 0.005 and
sigma for terminal atoms of 0.01
3.a Rotating group:
 N3(H3A,H3B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C6(H6), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18),
 C19(H19), C20(H20), C21(H21), C22(H22), C23(H23)
3.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C)
;
_shelx_res_checksum              23799
_olex2_submission_special_instructions 'No special instructions were received'