Reproducible Synthesis and High Porosity of mer-Zn(Im)2 (ZIF-10): Exploitation of an Apparent Double-Eight Ring Template.
Ramirez, Joseph R.; Yang, Haiyang; Kane, Christopher M.; Ley, Amanda N.; Holman, K. Travis; Journal of the American Chemical Society 138 (2016) 12017–12020; doi:10.1021/jacs.6b06375

data_4125227
_publ_section_title
;
 Reproducible Synthesis and High Porosity of mer-Zn(Im)2 (ZIF-10):
 Exploitation of an Apparent Double-Eight Ring Template.
;
_journal_issue                   37
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12017
_journal_page_last               12020
_journal_paper_doi               10.1021/jacs.6b06375
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety
'8(C12 H12 N8 Zn2),C40 H40 O8,37(C3 H7 N1 O1)'
_chemical_formula_sum            'C247 H395 N101 O45 Zn16'
_chemical_formula_weight         6545.54
_chemical_name_common            mer-MeMeCH2@ZIF-10-xDMF
_chemical_name_systematic        mer-MeMeCH2@Zn16Im32-xDMF
_space_group_crystal_system      tetragonal
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_space_group_name_Hall           'I 4 -2'
_space_group_name_H-M_alt        'I 4 m m'
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_computing_cell_refinement       'SAINT, Bruker-AXS'
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_computing_molecular_graphics    '-SEED, L.Barbour (1999); http://x-seed.net/'
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_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Siemens SMART, Bruker APEXII CCD'
_diffrn_measurement_method       'omega scans'
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_diffrn_reflns_av_R_equivalents  0.0472
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_diffrn_reflns_limit_h_min       -35
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_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.299
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_exptl_absorpt_coefficient_mu    1.441
_exptl_absorpt_correction_T_max  0.7457
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_exptl_absorpt_process_details   'SADABS, G. Sheldrick (1999)'
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_exptl_crystal_density_diffrn    1.561
_exptl_crystal_description       'tetragonal prism'
_exptl_crystal_F_000             6848
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_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.57(2)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_restraints     50
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_refine_ls_R_factor_all          0.1159
_refine_ls_R_factor_gt           0.0582
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1193P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1701
_refine_ls_wR_factor_ref         0.1952
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_reflns_Friedel_fraction_max     0.973
_reflns_number_gt                4094
_reflns_number_total             7444
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b06375_si_001.cif
_cod_data_source_block           13052_sq_s
_cod_depositor_comments          'Adding full bibliography for 4125227.cif.'
_cod_original_cell_volume        13924(3)
_cod_database_code               4125227
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.557
_shelx_estimated_absorpt_t_max   0.813
_shelx_res_checksum              11438
_shelx_hkl_checksum              86708
_shelx_fab_checksum              76311