Development of Metal-Organic Nanotubes Exhibiting Low-Temperature, Reversible Exchange of Confined "Ice Channels"
Daniel K. Unruh; Kyle Gojdas; Anna Libo; Tori Z. Forbes; Journal of the American Chemical Society 135 (2013) 7398–7401; doi:10.1021/ja400303f

data_4119755
_publ_contact_author_address
;Department of Chemistry
University of Iowa
Chemistry Building W374
Iowa City, IA 52242
;
_publ_contact_author_email       tori-forbes@uiowa.edu
_publ_contact_author_fax         319-335-1270
_publ_contact_author_name        'Tori Z. Forbes'
_publ_contact_author_phone       319-384-1320
_publ_section_title
;
 Development of Metal-Organic Nanotubes Exhibiting Low-Temperature,
 Reversible Exchange of Confined "Ice Channels"
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7398
_journal_page_last               7401
_journal_paper_doi               10.1021/ja400303f
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C60 H114 N18 O72 U6'
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_cell_length_c                   6.6297(5)
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    100(2)
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_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
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_computing_data_reduction        'APEX2 (Bruker AXS, 2006)'
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD phi and omega scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
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_diffrn_reflns_limit_l_min       -7
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_diffrn_reflns_theta_max         24.98
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_exptl_absorpt_correction_T_max  0.511
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         3349
_refine_ls_number_restraints     2
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_refine_ls_R_factor_all          0.0213
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_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0312P)^2^+10.0203P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja400303f_si_002.cif
_cod_data_source_block           100k
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_cod_database_code               4119755