Molecular Binding Behaviors of Sulfonated Calixarenes with Phenanthroline-diium in Aqueous Solution and Solid State: Cavity Size Governing Capsule Formation
Wang, Kui; Yang, En-Cui; Zhao, Xiao-Jun; Dou, Hong-Xi; Liu, Yu; Crystal Growth & Design 14 (2014) 4631–; doi:10.1021/cg500730m

data_4511717
_publ_section_title
;
 Molecular Binding Behaviors of Sulfonated Calixarenes with
 Phenanthroline-diium in Aqueous Solution and Solid State: Cavity Size
 Governing Capsule Formation
;
_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4631
_journal_paper_doi               10.1021/cg500730m
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C56 H67.5 N4 O27.75 S4'
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_chemical_name_systematic
; 
 ? 
;
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_cell_angle_beta                 95.62(3)
_cell_angle_gamma                91.79(3)
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_cell_length_b                   17.611(4)
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_computing_cell_refinement       'Bruker XSCANS'
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_computing_data_reduction        'Bruker SHELXTL'
_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      113(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker P4'
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_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_k_min       -17
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_diffrn_reflns_limit_l_min       -29
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_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.255
_exptl_absorpt_correction_T_max  0.9700
_exptl_absorpt_correction_T_min  0.9555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2870
_exptl_crystal_size_max          0.18
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_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.483
_refine_diff_density_min         -1.022
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         20247
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_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1272
_refine_ls_R_factor_gt           0.1045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0926P)^2^+45.5860P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2488
_refine_ls_wR_factor_ref         0.2649
_reflns_number_gt                15481
_reflns_number_total             20247
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500730m_si_002.cif
_cod_data_source_block           r80723d1
_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/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 4511717--4511719.cif.

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      P-1
_cod_original_formula_sum        'C56 H67.50 N4 O27.75 S4'
_cod_database_code               4511717