Pyrazinyl-functionalized Zr(iv)-MOF for ultrasensitive detection of tyrosine/TNP and efficient CO2/N2 separation
Liu, Jin-Min; Hou, Jin-Xin; Liu, Jie; Jing, Xu; Li, Li-Jun; Du, Jian-Long; Journal of Materials Chemistry C 7 (2019) 11851–; doi:10.1039/C9TC03096D

data_7237914
_publ_section_title
;
 Pyrazinyl-functionalized Zr(iv)-MOF for ultrasensitive detection of
 tyrosine/TNP and efficient CO2/N2 separation
;
_journal_issue                   38
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              11851
_journal_paper_doi               10.1039/C9TC03096D
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C32 H16 N2 O16 Zr3'
_chemical_formula_sum            'C32 H16 N2 O16 Zr3'
_chemical_formula_weight         958.13
_space_group_crystal_system      tetragonal
_space_group_IT_number           141
_space_group_name_Hall           '-I 4bd 2'
_space_group_name_H-M_alt        'I 41/a m d :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-05-29 deposited with the CCDC.	2019-09-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.1821(7)
_cell_length_b                   15.1821(7)
_cell_length_c                   60.416(6)
_cell_measurement_reflns_used    1196
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      17.808
_cell_measurement_theta_min      2.697
_cell_volume                     13925.7(17)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1985
_diffrn_reflns_av_unetI/netI     0.0778
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -71
_diffrn_reflns_number            39082
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.994
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_min         1.680
_exptl_absorpt_coefficient_mu    0.480
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.914
_exptl_crystal_description       block
_exptl_crystal_F_000             3760
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.6479
_refine_diff_density_max         1.844
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.198
_refine_ls_extinction_coef       0.00062(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         3323
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1412
_refine_ls_R_factor_gt           0.0778
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1800P)^2^+54.4737P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2542
_refine_ls_wR_factor_ref         0.2898
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1850
_reflns_number_total             3323
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc03096d2.cif
_cod_data_source_block           2_sq
_cod_original_cell_volume        13925.7(19)
_cod_original_sg_symbol_H-M      'I 41/a m d'
_cod_database_code               7237914
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              85444
_platon_squeeze_void_probe_radius 1.20