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_4128731
_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 O12.5 C18 H6'
_chemical_formula_sum            'C18 H6 Cu3 O12.5'
_chemical_formula_weight         612.85
_chemical_name_common            Cu3(BTC)2_14
_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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_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
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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)
;
_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)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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_diffrn_measurement_method       '\w scans'
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_diffrn_reflns_av_R_equivalents  0.0549
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_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_l_max       37
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_diffrn_reflns_number            111757
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.505
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_diffrn_source                   'SuperNova (Mo) X-ray Source'
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CrysAlisPro 1.171.39.43c (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
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Empirical absorption correction using spherical harmonics,
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;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.898
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_exptl_crystal_recrystallization_method 'Solvothermal synthesis'
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0355P)^2^+20.9301P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             1432
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Cu3(BTC)2_14_file007.cif
_cod_data_source_block           Cu3(BTC)2_14
_cod_original_cell_volume        18127.2(2)
_cod_original_formula_sum        'Cu3 O12.5 C18 H6'
_cod_database_code               4128731
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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              65157
_shelx_hkl_checksum              90097
_olex2_submission_special_instructions 'No special instructions were received'