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_7120458
_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
'C57.96 H27.95 Fe0.43 N3.58 O37.23 S1.73 Zn5.9'
_chemical_formula_weight         1835.59
_chemical_name_systematic        porphMOM-1
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.304(2)
_cell_length_b                   29.2049(19)
_cell_length_c                   18.7738(11)
_cell_measurement_temperature    100(2)
_cell_volume                     18808(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0984
_diffrn_reflns_av_sigmaI/netI    0.0560
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            178834
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    1.658
_exptl_absorpt_correction_T_max  0.9836
_exptl_absorpt_correction_T_min  0.9217
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             7317
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.919
_refine_diff_density_min         -1.182
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1406
_refine_ls_number_reflns         16772
_refine_ls_number_restraints     447
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1121
_refine_ls_R_factor_gt           0.0824
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1540P)^2^+101.5761P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2413
_refine_ls_wR_factor_ref         0.2694
_reflns_number_gt                12049
_reflns_number_total             16772
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7cc04958g2.cif
_cod_data_source_block           porphMOM-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        18809(2)
_cod_original_sg_symbol_H-M      Pnma
_cod_original_formula_sum
'C57.96 H27.95 Fe0.43 N3.58 O37.23 S1.73 Zn5.90'
_cod_database_code               7120458