Post-Synthetic Transformation of a Novel Zn(II) Polyhedral Coordination Network into a New Supramolecular Isomer of HKUST-1
Chen, Yao; Wojtas, Lukasz; Ma, Shengqian; Zaworotko, Michael; Zhang, Zhenjie; Chem. Commun.  (2017) –; doi:10.1039/C7CC04958G

data_7120457
_publ_section_title
;
 Post-Synthetic Transformation of a Novel Zn(II) Polyhedral Coordination
 Network into a New Supramolecular Isomer of HKUST-1
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC04958G
_journal_year                    2017
_chemical_formula_sum            'C7.67 H2.89 Cu Fe0.06 N0.22 O7.18 S0.11'
_chemical_formula_weight         283.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-07-19 deposited with the CCDC.
2017-07-17 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            24
_cell_length_a                   18.510(5)
_cell_length_b                   18.510(5)
_cell_length_c                   30.287(8)
_cell_measurement_temperature    100(2)
_cell_volume                     8987(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  Bruker-AXS
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1115
_diffrn_reflns_av_sigmaI/netI    0.0708
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            18132
_diffrn_reflns_theta_full        50.42
_diffrn_reflns_theta_max         50.42
_diffrn_reflns_theta_min         4.78
_exptl_absorpt_coefficient_mu    2.801
_exptl_absorpt_correction_T_max  0.9725
_exptl_absorpt_correction_T_min  0.8726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3362
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.984
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         1719
_refine_ls_number_restraints     65
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1090
_refine_ls_R_factor_gt           0.0882
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+15.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2743
_refine_ls_wR_factor_ref         0.3033
_reflns_number_gt                1274
_reflns_number_total             1719
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7cc04958g2.cif
_cod_data_source_block           porph
_cod_original_sg_symbol_H-M      P63/mmc
_cod_database_code               7120457