Electron Density and Dielectric Properties of Highly Porous MOFs: Binding and Mobility of Guest Molecules in Cu<sub>3</sub>(BTC)<sub>2</sub> and Zn<sub>3</sub>(BTC)<sub>2</sub>.
Scatena, Rebecca; Guntern, Yannick T.; Macchi, Piero; Journal of the American Chemical Society 141 (2019) 9382–9390; doi:10.1021/jacs.9b03643

data_4128728
_publ_section_title
;
 Electron Density and Dielectric Properties of Highly Porous MOFs: Binding
 and Mobility of Guest Molecules in Cu<sub>3</sub>(BTC)<sub>2</sub> and
 Zn<sub>3</sub>(BTC)<sub>2</sub>.
;
_journal_issue                   23
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9382
_journal_page_last               9390
_journal_paper_doi               10.1021/jacs.9b03643
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'Cu3 O13.5 C18 H6'
_chemical_formula_sum            'C18 H6 Cu3 O13.5'
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_chemical_name_common            Cu3(BTC)2_55
_chemical_name_systematic
catena-[bis(m-benzene-1,3,5-tricarboxylato)-triaqua-tri-copper
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
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Olex2 1.2
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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CrysAlisPro 1.171.38.23t (Agilent, 2014)
Numerical absorption correction based on gaussian integration over
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_exptl_crystal_colour            blue
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.1599P)^2^+15.2543P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Cu3(BTC)2_55_file001.cif
_cod_data_source_block           Cu3(BTC)2_55
_cod_original_cell_volume        18156.2(2)
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_cod_database_code               4128728
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Uiso: O2(0.07258)
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1)
;
_shelx_res_checksum              51199
_shelx_hkl_checksum              5441
_olex2_submission_special_instructions 'No special instructions were received'