Two 2 : 3 copillar[5]arene constitutional isomers: syntheses, crystal structures and host-guest complexation of their derivatives with dicarboxylic acid sodium salts in water.
Wei, Peifa; Yan, Xuzhou; Li, Jinying; Ma, Yingjie; Huang, Feihe; Chemical communications (Cambridge, England) 49 (2013) 1070–1072; doi:10.1039/c2cc38355a

data_7112430
_publ_section_title
;
 Two 2 : 3 copillar[5]arene constitutional isomers: syntheses, crystal
 structures and host-guest complexation of their derivatives with
 dicarboxylic acid sodium salts in water.
;
_journal_issue                   11
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1070
_journal_page_last               1072
_journal_paper_doi               10.1039/c2cc38355a
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C57 H70 Br4 O10'
_chemical_formula_sum            'C57 H70 Br4 O10'
_chemical_formula_weight         1234.77
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
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_computing_cell_refinement       'CrysAlis PRO (Agilent Technologies, 2011)'
_computing_data_collection       'CrysAlis PRO'
_computing_data_reduction        'CrysAlis PRO'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
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_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_limit_l_min       -17
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;
CrysAlis PRO (Agilent Technologies, 2011)
;
_exptl_crystal_colour            colorless
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;
;
_refine_diff_density_max         2.700
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3923
_refine_ls_wR_factor_ref         0.4189
_reflns_number_gt                7644
_reflns_number_total             10133
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7108819
_cod_data_source_file            c2cc38355a.txt
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/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 
;
_cod_database_code               7112430