The structure and thermodynamics of calix[n]arene complexes with dipyridines and phenanthroline in aqueous solution studied by microcalorimetry and NMR spectroscopy.
Liu, Yu; Guo, Dong-Sheng; Zhang, Heng-Yi; Ma, Yu-Hong; Yang, En-Cui; The journal of physical chemistry. B 110 (2006) 3428–3434; doi:10.1021/jp0545703

data_1505692
_publ_section_title
;
 The structure and thermodynamics of calix[n]arene complexes with
 dipyridines and phenanthroline in aqueous solution studied by
 microcalorimetry and NMR spectroscopy.
;
_journal_issue                   7
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              3428
_journal_page_last               3434
_journal_paper_doi               10.1021/jp0545703
_journal_volume                  110
_journal_year                    2006
_chemical_formula_sum            'C64 H67 N6 O25.5 S4'
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_chemical_name_systematic
; 
 ? 
;
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_cell_angle_gamma                90.00
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_cell_measurement_temperature    293(2)
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_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
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_computing_molecular_graphics    'Bruker SHELXTL'
_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 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
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'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
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_cod_data_source_file            jp0545703si20051110_055347.cif
_cod_data_source_block           031216c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NONE' 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 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C64 H67 N6 O25.50 S4'
_cod_database_code               1505692