Box-like gel capsules from heterostructures based on a core-shell MOF as a template of crystal crosslinking.
Ishiwata, Takumi; Michibata, Ayano; Kokado, Kenta; Ferlay, Sylvie; Hosseini, Mir Wais; Sada, Kazuki; Chemical communications (Cambridge, England) 54 (2018) 1437–1440; doi:10.1039/c7cc07158b

data_7121135
_publ_section_title
;
 Box-like gel capsules from heterostructures based on a core-shell MOF as
 a template of crystal crosslinking.
;
_journal_issue                   12
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1437
_journal_page_last               1440
_journal_paper_doi               10.1039/c7cc07158b
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C48 H30 N18 O13 Zn4'
_chemical_formula_weight         1328.38
_chemical_name_common            Zn4O(Azbpdc)3
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           tricrinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-12-19 deposited with the CCDC.
2018-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                59.829(5)
_cell_angle_beta                 89.966(7)
_cell_angle_gamma                60.346(4)
_cell_formula_units_Z            4
_cell_length_a                   24.187(3)
_cell_length_b                   24.1807(13)
_cell_length_c                   24.292(2)
_cell_measurement_temperature    273(2)
_cell_volume                     10075(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.909
_diffrn_measured_fraction_theta_max 0.909
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0509
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            73395
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    0.984
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.876
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2672
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.178
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1175
_refine_ls_number_reflns         42100
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.1116
_refine_ls_R_factor_gt           0.0791
_refine_ls_shift/su_max          0.291
_refine_ls_shift/su_mean         0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1382P)^2^+18.3323P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2364
_refine_ls_wR_factor_ref         0.2686
_reflns_number_gt                28883
_reflns_number_total             42100
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7cc07158b2.cif
_cod_data_source_block           Zn4O(Azbpdc)3
_cod_depositor_comments          'Adding full bibliography for 7121135.cif.'
_cod_original_cell_volume        10075.1(15)
_cod_original_sg_symbol_H-M      p_-1
_cod_database_code               7121135