A flexible thioether-based MOF as a crystalline sponge for structural characterization of liquid organic molecules
Yang, Xin-Yu; Yuan, Shuai; Qin, Jun-Sheng; Lollar, Christina; Alsalme, Ali; Zhou, Hong-Cai; Materials Chemistry Frontiers 1 (2017) 1764–; doi:10.1039/C7QM00152E

data_1553681
_publ_section_title
;
 A flexible thioether-based MOF as a crystalline sponge for structural
 characterization of liquid organic molecules
;
_journal_issue                   9
_journal_name_full               'Materials Chemistry Frontiers'
_journal_page_first              1764
_journal_paper_doi               10.1039/C7QM00152E
_journal_volume                  1
_journal_year                    2017
_chemical_formula_moiety         'C35 H45 Cu2 I2 N5 O2 S3'
_chemical_formula_sum            'C35 H45 Cu2 I2 N5 O2 S3'
_chemical_formula_weight         1044.82
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-04-03 deposited with the CCDC.
2017-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                113.914(6)
_cell_angle_beta                 91.450(6)
_cell_angle_gamma                99.705(5)
_cell_formula_units_Z            2
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_cell_measurement_theta_min      1.30
_cell_volume                     2041.1(16)
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_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
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_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1109P)^2^+0.4789P] 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            c7qm00152e2.cif
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_cod_database_code               1553681
_shelx_shelxl_version_number     2014/7
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