Novel Hydrophilic Cages Based on Acetone Complex with Calix[4]arene Dimethoxycarboxylic Acid
Xie, Zhao-Yang; Hou, Nai-Tao; Zhu, Yi-Zhou; Song, Hai-Bin; Zheng, Jian-Yu; Chemistry Letters 37 (2008) 478–; doi:10.1246/cl.2008.478

data_8000189
_publ_section_title
;
 Novel Hydrophilic Cages Based on Acetone Complex with Calix[4]arene
 Dimethoxycarboxylic Acid
;
_journal_issue                   4
_journal_name_full               'Chemistry Letters'
_journal_page_first              478
_journal_paper_doi               10.1246/cl.2008.478
_journal_volume                  37
_journal_year                    2008
_chemical_formula_sum            'C35 H34 O9'
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_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.421(7)
_cell_angle_gamma                90.00
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_cell_length_b                   9.987(4)
_cell_length_c                   17.906(7)
_cell_measurement_reflns_used    939
_cell_measurement_temperature    293(2)
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_cell_measurement_theta_min      2.38
_cell_volume                     2971(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD area detector'
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_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -12
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_diffrn_reflns_theta_max         26.39
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_exptl_absorpt_coefficient_mu    0.096
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_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0932P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
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_cod_data_source_file            37-478sup1.cif
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_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 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'NONE' changed to
'none' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

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_cell_volume        2971.2(19)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               8000189