Synthesis, Structure, and Binding Properties of Lipophilic Cavitands Based on a Calix[4]pyrrole-Resorcinarene Hybrid Scaffold.
Galán, Albano; Escudero-Adán, Eduardo C; Frontera, Antonio; Ballester, Pablo; The Journal of organic chemistry 79 (2014) 5545–5557; doi:10.1021/jo5007224

data_4029520
_publ_section_title
;
 Synthesis, Structure, and Binding Properties of Lipophilic Cavitands
 Based on a Calix[4]pyrrole-Resorcinarene Hybrid Scaffold.
;
_journal_issue                   12
_journal_name_full               'The Journal of organic chemistry'
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_journal_paper_doi               10.1021/jo5007224
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 ? 
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;
 Fullsphere data collection, phi and omega scans
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; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            colourless
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4108
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_reflns_number_gt                15786
_reflns_number_total             26798
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo5007224_si_004.cif
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_cod_depositor_comments
;
The following automatic conversions were performed:
'_diffrn_measurement_specimen_suppport' tag replaced with
'_diffrn_measurement_specimen_support'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

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 4029513--4029520.cif.
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_cod_original_cell_volume        12269.1(14)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C134.75 H149.50 Cl6.75 N15.75 O9'
_cod_database_code               4029520