Electrostatic and short-range interactions compete in directing the structure of p-tert-butylcalix[4]arene inclusion compounds of fluorinated benzenes.
Enright, Gary D; Udachin, Konstantin A; Ripmeester, John A; Chemical communications (Cambridge, England)  (2004) 1360–1361; doi:10.1039/b401269k

data_7102673
_publ_section_title
;
 Electrostatic and short-range interactions compete in directing the
 structure of p-tert-butylcalix[4]arene inclusion compounds of
 fluorinated benzenes.
;
_journal_issue                   12
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1360
_journal_page_last               1361
_journal_paper_doi               10.1039/b401269k
_journal_year                    2004
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C50 H59 F3 O4 '
_chemical_formula_sum            'C50 H59 F3 O4'
_chemical_formula_weight         781.01
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_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
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_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                90
_cell_angle_beta                 90.171(2)
_cell_angle_gamma                90
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_cell_measurement_reflns_used    0
_cell_measurement_temperature    293
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     4302.9(9)
_computing_cell_refinement
;
USER DEFINED 6
;
_computing_data_collection
;
DATA COLLECTION
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_computing_data_reduction
;
USER DEFINED 5
;
_computing_molecular_graphics
;
CAMERON (Watkin et al 1996)
;
_computing_publication_material
;
CRYSTALS (Watkin et al 2001)
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_computing_structure_refinement
;
CRYSTALS (Watkin et al 2001)
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_computing_structure_solution
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SHELXS 86 (Sheldrick, 1986)
;
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type
;
Unknown
;
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_limit_h_min       -24
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_diffrn_reflns_limit_k_min       -18
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_diffrn_reflns_limit_l_min       -24
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_diffrn_reflns_theta_min         1.512
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
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_exptl_crystal_colour            ' white '
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_description       ' prism '
_exptl_crystal_F_000             1672.000
_exptl_crystal_size_max          0.00
_exptl_crystal_size_mid          0.00
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_refine_diff_density_max         0.41
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_refine_ls_extinction_method     None
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;
p=P(6)*max(Fo^2,0) + (1-P(6))Fc^2
Method = SHELXL 97 (Sheldrick, 1997)
W = 1. / [Sigma^2(F*)+(P(1)p)^2+P(2)p+P(4)+P(5)Sin(theta) ]
P(i) are:
0.859E-01 0.00 0.00 0.00 0.00 0.333
;
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_gt          0.1376
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_reflns_limit_h_max              24
_reflns_limit_h_min              -24
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_reflns_limit_k_min              0
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_reflns_limit_l_min              0
_reflns_number_gt                6087
_reflns_number_total             12159
_reflns_threshold_expression     I>2.00u(I)
_cod_data_source_file            b401269k.txt
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_cod_depositor_comments
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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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 1 2/c 1 '
_cod_original_formula_sum        ' C50 H59 F3 O4 '
_cod_database_code               7102673