The moisture-triggered controlled release of a natural food preservative from a microporous metal-organic framework.
Wang, Hao; Lashkari, Elham; Lim, Hyuna; Zheng, Chong; Emge, Thomas J.; Gong, Qihan; Yam, Kit; Li, Jing; Chemical communications (Cambridge, England) 52 (2016) 2129–2132; doi:10.1039/c5cc09634k

data_7118652
_publ_section_title
;
 The moisture-triggered controlled release of a natural food preservative
 from a microporous metal-organic framework.
;
_journal_issue                   10
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2129
_journal_page_last               2132
_journal_paper_doi               10.1039/c5cc09634k
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C52 H55 N4 O12 Zn3, 3.08(C3 H7 N O)'
_chemical_formula_sum            'C63.4 H56.57 N7.08 O15.08 Zn3'
_chemical_formula_weight         1355.06
_chemical_name_common            RPM6-Zn
_chemical_name_systematic        Zn3(bpdc)3(apy)
_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-2014/6
_audit_update_record
;
2015-10-03 deposited with the CCDC.
2015-12-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.242(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.6891(18)
_cell_length_b                   13.7933(13)
_cell_length_c                   26.276(2)
_cell_measurement_reflns_used    6561
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.69
_cell_measurement_theta_min      2.31
_cell_volume                     7093.7(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0870
_diffrn_reflns_av_unetI/netI     0.0826
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            71733
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.283
_diffrn_reflns_theta_min         1.806
_exptl_absorpt_coefficient_mu    1.070
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5688
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SAINT'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_description       plate
_exptl_crystal_F_000             2789
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.014
_refine_diff_density_max         0.738
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     932
_refine_ls_number_reflns         17595
_refine_ls_number_restraints     1904
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1473
_refine_ls_R_factor_gt           0.0763
_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^)+(0.0800P)^2^+11.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1719
_refine_ls_wR_factor_ref         0.2049
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9538
_reflns_number_total             17595
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc09634k2.cif
_cod_data_source_block           hl2-14d_P21c
_cod_original_cell_volume        7093.8(11)
_cod_original_formula_sum        'C63.40 H56.57 N7.08 O15.08 Zn3'
_cod_database_code               7118652
_exptl_absorpt_special_details
;
 Crystal faces:

     H       K       L      d(mm)

   1.000   0.000   0.000   0.10000
  -1.000   0.000   0.000   0.10000
   0.000   1.000   0.000   0.20500
   0.000  -1.000   0.000   0.20500
   0.000   0.000   1.000   0.00700
   0.000   0.000  -1.000   0.00700
   1.000   1.000   0.000   0.17000
   1.000  -1.000   0.000   0.18000

;
_shelxl_version_number           2014/6
_shelx_res_checksum              1212