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_7236100
_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            'C30 H30 N2 O20 Zn4'
_chemical_formula_weight         1000.04
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-03-16 deposited with the CCDC.
2015-09-24 downloaded from the CCDC.
;
_cell_angle_alpha                76.894(4)
_cell_angle_beta                 89.325(4)
_cell_angle_gamma                77.575(4)
_cell_formula_units_Z            1
_cell_length_a                   7.8732(4)
_cell_length_b                   9.6571(4)
_cell_length_c                   12.1461(6)
_cell_measurement_reflns_used    3813
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.8940
_cell_measurement_theta_min      4.7950
_cell_volume                     877.71(7)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173.02(16)
_diffrn_detector_area_resol_mean 10.5594
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6678
_diffrn_reflns_theta_full        73.08
_diffrn_reflns_theta_max         73.08
_diffrn_reflns_theta_min         3.74
_diffrn_standards_number         6706
_exptl_absorpt_coefficient_mu    3.908
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, Agilent Technologies'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.892
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.830
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3396
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0270
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0417P)^2^+0.9537P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0746
_refine_ls_wR_factor_ref         0.0785
_reflns_number_gt                2994
_reflns_number_total             3396
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ta04552e2.cif
_cod_data_source_block           complex2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7236100