A nanoporous metal-organic framework as a renewable size-selective hydrogen-bonding catalyst in water.
Liu, Yanhong; Ma, Ju; Wu, Pengyan; Zheng, Jia-Jia; Tian, Xueqin; Jiang, Min; He, Yumei; Dong, Han; Wang, Jian; Dalton transactions (Cambridge, England : 2003) 48 (2019) 11855–11861; doi:10.1039/c9dt01763a

data_7700490
_publ_section_title
;
 A nanoporous metal-organic framework as a renewable size-selective
 hydrogen-bonding catalyst in water.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11855
_journal_page_last               11861
_journal_paper_doi               10.1039/c9dt01763a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety
'C18 H10 N2 O7 Zn1.5, 2(C3 H7 N O), 3[C3H7NO]'
_chemical_formula_sum            'C33 H45 N7 O12 Zn1.5'
_chemical_formula_weight         829.81
_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-2018/3
_audit_update_record
;
2019-07-05 deposited with the CCDC.    2019-07-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.09
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.9994(12)
_cell_length_b                   29.661(6)
_cell_length_c                   19.068(4)
_cell_measurement_reflns_used    3377
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.55
_cell_measurement_theta_min      2.59
_cell_volume                     3393.1(12)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_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  0.1398
_diffrn_reflns_av_unetI/netI     0.2190
_diffrn_reflns_Laue_measured_fraction_full 0.940
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19162
_diffrn_reflns_point_group_measured_fraction_full 0.940
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.740
_exptl_absorpt_coefficient_mu    1.146
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_description       block
_exptl_crystal_F_000             1732
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         5607
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1747
_refine_ls_R_factor_gt           0.0637
_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^)+(0.0075P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.1262
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2116
_reflns_number_total             5607
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01763a2.cif
_cod_data_source_block           1_sq
_cod_depositor_comments          'Adding full bibliography for 7700490.cif.'
_cod_original_cell_volume        3393.0(12)
_cod_original_formula_sum        'C33 H45 N7 O12 Zn1.50'
_cod_database_code               7700490
_shelx_shelxl_version_number     2018/3
_smtbx_masks_special_details
;
A solvent mask was calculated and 478 electrons were
found in a volume of 988\%A^3 in 1 void per unit cell.
This is consistent with the presence of 3[C3H7NO]
per Formula Unit which account for 480 electrons
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              46831
_shelx_fab_checksum              26547