Tetra-phosphonate Calix[4]pyrrole Cavitands as Multitopic Receptors for the Recognition of Ion Pairs.
Ciardi, Moira; Galán, Albano; Ballester, Pablo; Journal of the American Chemical Society 137 (2015) 2047–2055; doi:10.1021/ja512590j

data_4123353
_publ_section_title
;
 Tetra-phosphonate Calix[4]pyrrole Cavitands as Multitopic Receptors for
 the Recognition of Ion Pairs.
;
_journal_issue                   5
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2047
_journal_page_last               2055
_journal_paper_doi               10.1021/ja512590j
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C120 H156 Cl N4 O12 P5'
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; 
 ? 
;
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_cell_length_a                   22.2729(8)
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;
 Fullsphere data collection, phi and omega scans
;
_diffrn_measurement_specimen_support 'magnetic support whith MicroMount'
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_diffrn_reflns_limit_k_min       -27
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_diffrn_reflns_limit_l_min       -20
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_diffrn_source                   'rotating anode X-ray tube'
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_diffrn_source_size              '0.3 mm x 0.3 mm fine focus'
_diffrn_source_type              'Bruker-Nonius FR 591'
_exptl_absorpt_coefficient_mu    0.170
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_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            colourless
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_refine_ls_extinction_method     none
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_refine_ls_number_restraints     816
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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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5535
_refine_ls_wR_factor_ref         0.5606
_reflns_number_gt                4229
_reflns_number_total             5637
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja512590j_si_002.cif
_cod_data_source_block           4pooooo_0m
_cod_depositor_comments
;
The following automatic conversions were performed:
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'_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 'Tetragonal' changed to 'tetragonal'
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 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 4123353--4123354.cif.
;
_cod_original_sg_symbol_H-M      P4/ncc
_cod_database_code               4123353