Exploring Anion-Induced Conformational Flexibility and Molecular Switching in a Series of Heteroaryl-Urea Receptors.
Gavette, Jesse V.; Evoniuk, Christopher J.; Zakharov, Lev N.; Carnes, Matthew E.; Haley, Michael M.; Johnson, Darren W.; Chemical science (Royal Society of Chemistry : 2010) 5 (2014) 2899–2905; doi:10.1039/C4SC00950A

data_1515403
_publ_section_title
;
 Exploring Anion-Induced Conformational Flexibility and Molecular
 Switching in a Series of Heteroaryl-Urea Receptors.
;
_journal_issue                   7
_journal_name_full
'Chemical science (Royal Society of Chemistry : 2010)'
_journal_page_first              2899
_journal_page_last               2905
_journal_paper_doi               10.1039/C4SC00950A
_journal_volume                  5
_journal_year                    2014
_chemical_formula_sum            'C52.69 H51.38 Cl1.38 N8 O8'
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;
 ?
;
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_cell_length_b                   13.6726(5)
_cell_length_c                   15.5153(5)
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_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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_diffrn_standards_number         0
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_exptl_absorpt_correction_T_max  0.9589
_exptl_absorpt_correction_T_min  0.8059
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
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_refine_ls_R_factor_all          0.0751
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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^)+(0.1033P)^2^+2.0912P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1677
_refine_ls_wR_factor_ref         0.1833
_reflns_number_gt                6674
_reflns_number_total             8453
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4sc00950a2.cif
_cod_data_source_block           dwjr118
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 

 Adding full bibliography for 1515403--1515404.cif.
;
_cod_original_cell_volume        2427.06(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1515403