A 3D luminescent Zn(II) MOF for the detection of high explosives and the degradation of organic dyes: an experimental and computational study
Liu, Jian-Qiang; Kumar, Abhinav; Li, Baohong; Prasad, Rajendra; Batten, Stuart R.; Wu, Jian; Jin, Juncheng; He, Yongxiang; CrystEngComm  (2017) –; doi:10.1039/C7CE01341H

data_7229275
_publ_section_title
;
 A 3D luminescent Zn(II) MOF for the detection of high explosives and the
 degradation of organic dyes: an experimental and computational study
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01341H
_journal_year                    2017
_chemical_formula_sum            'C17.89 H21.07 N2.3 O6.5 Zn'
_chemical_formula_weight         437.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-06-16 deposited with the CCDC.
2017-10-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.444(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9954(14)
_cell_length_b                   16.749(2)
_cell_length_c                   15.358(2)
_cell_measurement_reflns_used    2518
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.53
_cell_measurement_theta_min      2.86
_cell_volume                     2452.9(6)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       APEX
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0783
_diffrn_reflns_av_unetI/netI     0.1414
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22190
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.474
_diffrn_reflns_theta_min         2.136
_exptl_absorpt_coefficient_mu    1.033
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_description       block
_exptl_crystal_F_000             906
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   0
_exptl_transmission_factor_min   0
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details
;
 Flack x determined using 2162 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.038(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         11040
_refine_ls_number_restraints     267
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.1166
_refine_ls_R_factor_gt           0.0629
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0692P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1406
_refine_ls_wR_factor_ref         0.1680
_reflns_Friedel_coverage         0.923
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.977
_reflns_number_gt                6571
_reflns_number_total             11040
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce01341h2.cif
_cod_data_source_block           Zn
_cod_original_cell_volume        2452.8(6)
_cod_original_formula_sum        'C17.89 H21.07 N2.30 O6.50 Zn'
_cod_database_code               7229275
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              95391
_shelx_fab_checksum              47774