Extended and contorted conformations of alkanediammonium ions in symmetrical α,α',δ,δ'-tetramethylcucurbit[6]uril cavity.
Yang, Bo; Zheng, Li-Mei; Gao, Zhong-Zheng; Xiao, Xin; Zhu, Qian-Jiang; Xue, Sai-Feng; Tao, Zhu; Liu, Jing-Xin; Wei, Gang; The Journal of organic chemistry 79 (2014) 11194–11198; doi:10.1021/jo502255x

data_4030140
_publ_section_title
;
 Extended and contorted conformations of alkanediammonium ions in
 symmetrical \a,\a',\d,\d'-tetramethylcucurbit[6]uril cavity.
;
_journal_issue                   22
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              11194
_journal_page_last               11198
_journal_paper_doi               10.1021/jo502255x
_journal_volume                  79
_journal_year                    2014
_chemical_formula_sum            'C44 H74 N28 O26'
_chemical_formula_weight         1411.31
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
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_cell_length_c                   20.285(3)
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_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker Smart Apex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
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_exptl_crystal_density_meas      ?
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2400P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
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_cod_data_source_file            jo502255x_si_003.cif
_cod_data_source_block           TMeQ[6]+C4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'multi scan'
changed to 'multi-scan' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 4030138--4030142.cif.
;
_cod_original_cell_volume        5816.1(17)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4030140