Controlling the pirouetting motion in rotaxanes by counterion exchange.
Farràs, Pau; Escudero-Adán, Eduardo C; Viñas, Clara; Teixidor, Francesc; Inorganic chemistry 53 (2014) 8654–8661; doi:10.1021/ic501246e

data_4340503
_publ_section_title
;
 Controlling the pirouetting motion in rotaxanes by counterion exchange.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8654
_journal_page_last               8661
_journal_paper_doi               10.1021/ic501246e
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C66 H96 N8 O6'
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 ? 
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_computing_structure_solution    Sir2011
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;
 Fullsphere data collection, phi and omega scans
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_diffrn_source                   'Microfocus source E025 IuS'
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_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_source_type              'Bruker APEX DUO'
_exptl_absorpt_coefficient_mu    0.075
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; 
 TWINABS Version 2008/0 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1255P)^2^+1.5345P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2113
_refine_ls_wR_factor_ref         0.2513
_reflns_number_gt                4174
_reflns_number_total             6700
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501246e_si_002.cif
_cod_data_source_block           mo_pf563_05
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4340503.cif.
;
_cod_original_cell_volume        3104.8(6)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4340503