Rapid and discriminative detection of nitro aromatic compounds with high sensitivity using two zinc MOFs synthesized through a temperature-modulated method
Wan, Xiu-Yan; Jiang, Fei-Long; Liu, Cai-Ping; Zhou, Kang; Chen, Lian; Gai, Yan-Li; Yang, Yan; Hong, Mao-Chun; Journal of Materials Chemistry A 3 (2015) 22369–; doi:10.1039/C5TA04552E

data_7236099
_publ_section_title
;
 Rapid and discriminative detection of nitro aromatic compounds with high
 sensitivity using two zinc MOFs synthesized through a
 temperature-modulated method
;
_journal_issue                   44
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              22369
_journal_paper_doi               10.1039/C5TA04552E
_journal_volume                  3
_journal_year                    2015
_chemical_formula_sum            'C29 H24 N2 O13 Zn2'
_chemical_formula_weight         739.24
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-03-16 deposited with the CCDC.
2015-09-24 downloaded from the CCDC.
;
_cell_angle_alpha                104.782(4)
_cell_angle_beta                 91.187(3)
_cell_angle_gamma                110.479(4)
_cell_formula_units_Z            2
_cell_length_a                   8.5170(4)
_cell_length_b                   10.3341(4)
_cell_length_c                   18.2392(7)
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_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      73.3240
_cell_measurement_theta_min      4.7130
_cell_volume                     1443.35(12)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.5594
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0154
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10527
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.390
_diffrn_reflns_theta_min         4.721
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.702
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, Agilent Technologies'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_description       prism
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.907
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         5571
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0368
_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^)+(0.0425P)^2^+3.7058P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.0966
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5084
_reflns_number_total             5571
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ta04552e2.cif
_cod_data_source_block           complex1
_cod_original_cell_volume        1443.34(11)
_cod_database_code               7236099
_shelxl_version_number           2013-4
_shelx_res_checksum              4776