Novel metal-organic frameworks with high stability for selectively sensing nitroaromatics.
Liu, Yi; Zhao, Yue; Liu, Xiao-Hui; Kang, Yan-Shang; Wang, Peng; Sun, Wei-Yin; Dalton transactions (Cambridge, England : 2003) 47 (2018) 15399–15404; doi:10.1039/c8dt03551b

data_7047679
_publ_section_title
;
 Novel metal-organic frameworks with high stability for selectively
 sensing nitroaromatics.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15399
_journal_page_last               15404
_journal_paper_doi               10.1039/c8dt03551b
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety
'C35 H24 N2 O11 Zn2, 2[C3H7NO],1[CH4O], 1[H2O]'
_chemical_formula_sum            'C42 H44 N4 O15 Zn2'
_chemical_formula_weight         975.55
_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-2016/6
_audit_update_record
;
2018-09-21 deposited with the CCDC.
2018-10-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.626(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.228(3)
_cell_length_b                   16.090(2)
_cell_length_c                   14.644(2)
_cell_measurement_reflns_used    7465
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.40
_cell_volume                     4699.1(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25617
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         1.626
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.089
_exptl_absorpt_correction_T_max  0.813
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_description       block
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.934
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         8212
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0468
_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^)+(0.1241P)^2^+3.0454P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1550
_refine_ls_wR_factor_ref         0.1893
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5570
_reflns_number_total             8212
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03551b2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7047679--7047680.cif.'
_cod_original_cell_volume        4699.0(11)
_cod_database_code               7047679
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.765
_shelx_estimated_absorpt_t_max   0.820
_shelx_res_checksum              99588
_shelx_fab_checksum              21451
_smtbx_masks_special_details
;
A solvent mask was calculated and 108.7 electrons were
found in a volume of 490.4\%A^3 in 1 void.
This is consistent with the presence of
2[C3H7NO],1[CH4O], 1[H2O] per formula unit
which account for 108.0 electrons.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2