A fluorescent sensor for highly selective sensing of nitro explosives and Hg(ii) ions based on a 3D porous layer metal‒organic framework
Yang, Liu; Li, Xiao; Qin, Chao; Shao, Kui-Zhan; Su, Zhong-Min; CrystEngComm 18 (2016) 4765–; doi:10.1039/C6CE00745G

data_7225001
_publ_section_title
;
 A fluorescent sensor for highly selective sensing of nitro explosives and
 Hg(ii) ions based on a 3D porous layer metal--organic framework
;
_journal_issue                   25
_journal_name_full               CrystEngComm
_journal_page_first              4765
_journal_paper_doi               10.1039/C6CE00745G
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C32.2 H39.8 Cd N10.4 O8.4'
_chemical_formula_weight         819.34
_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_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-04-20 deposited with the CCDC.
2016-04-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.815(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.563(5)
_cell_length_b                   14.172(5)
_cell_length_c                   13.642(5)
_cell_measurement_reflns_used    22494
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.998
_cell_measurement_theta_min      1.743
_cell_volume                     3991(2)
_computing_cell_refinement       'Bruker SAINT v8.34a'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT v8.34a'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 0.01
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart Apex II CCD'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22494
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.743
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_T_max  0.890
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/4 Bruker AXS Madison WI USA'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_description       block
_exptl_crystal_F_000             1684
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_platon_squeeze_details
;
The PLATON SQUEEZE procedure was used to treat regions of
diffuse solvent which could not be sensibly modelled
in terms of atomic sites. Their contribution to the
diffraction pattern was removed and modified F(obs)**2
written to a new HKL file. The number of electrons thus located,
537 per unit cell, is included in the formula, formula weight,
calculated density, and F(000). This residual electron density
was assigned to 3.4 DMF molecules, as DMF has 
40 electronsthus,134.25/40 = 3.4 . (C2/c system Z=4, 537/4=134.25)
;
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         7017
_refine_ls_number_restraints     390
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0373
_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^)+(0.0418P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.0935
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5178
_reflns_number_total             7017
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce00745g2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7225001.cif.'
_cod_original_formula_sum        'C32.20 H39.80 Cd N10.40 O8.40'
_cod_database_code               7225001
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.863
_shelx_estimated_absorpt_t_max   0.888
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              56764