Two triphenylamine-based luminescent metal‒organic frameworks as a dual-functional sensor for the detection of nitroaromatic compounds and ofloxacin antibiotic
Yao, Xiao-Qiang; Xiao, Guo-Bin; Xie, Hua; Qin, Dong-Dong; Ma, Heng-Chang; Liu, Jia-Cheng; Yan, Pen-Ji; CrystEngComm 21 (2019) 2559–; doi:10.1039/C8CE02122H

data_7232449
_publ_section_title
;
 Two triphenylamine-based luminescent metal--organic frameworks as a
 dual-functional sensor for the detection of nitroaromatic compounds and
 ofloxacin antibiotic
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              2559
_journal_paper_doi               10.1039/C8CE02122H
_journal_volume                  21
_journal_year                    2019
_chemical_formula_sum            'C61 H60 N16 O14 Zn2'
_chemical_formula_weight         1371.99
_space_group_IT_number           17
_space_group_name_Hall           'P 2c 2'
_space_group_name_H-M_alt        'P 2 2 21'
_symmetry_space_group_name_Hall  'P 2c 2'
_symmetry_space_group_name_H-M   'P 2 2 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-08-17 deposited with the CCDC.
2019-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.2598(6)
_cell_length_b                   13.9770(11)
_cell_length_c                   30.125(2)
_cell_measurement_temperature    291(2)
_cell_volume                     3477.8(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_sigmaI/netI    0.0739
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            18951
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.761
_exptl_absorpt_correction_T_max  0.8385
_exptl_absorpt_correction_T_min  0.7713
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1420
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.050(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         6823
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0597
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0649P)^2^+0.3801P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1303
_refine_ls_wR_factor_ref         0.1336
_reflns_number_gt                5301
_reflns_number_total             6823
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8ce02122h2.cif
_cod_data_source_block           yao
_cod_depositor_comments
'Adding full bibliography for 7232449--7232450.cif.'
_cod_original_cell_volume        3477.9(5)
_cod_database_code               7232449