Two structural types of 1,3-alternate tetrapropoxycalix[4]arene derivatives in the solid state.
Sýkora, Jan; Budka, Jan; Lhoták, Pavel; Stibor, Ivan; Císarová, Ivana; Organic & biomolecular chemistry 3 (2005) 2572–2578; doi:10.1039/b505454k

data_7150188
_publ_section_title
;
 Two structural types of 1,3-alternate tetrapropoxycalix[4]arene
 derivatives in the solid state.
;
_journal_issue                   14
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              2572
_journal_page_last               2578
_journal_paper_doi               10.1039/b505454k
_journal_volume                  3
_journal_year                    2005
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C20 H22 Br2 O2 '
_chemical_formula_sum            'C20 H22 Br2 O2'
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_chemical_name_systematic
;
?
;
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_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             05-13-05
_audit_creation_method           CRYSTALS_ver_12-03-99
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_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_a                   23.8510(3)
_cell_length_b                   12.3330(3)
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_cell_measurement_temperature    200
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     3845.77(16)
_computing_cell_refinement
;
SPARE
;
_computing_data_collection
;
DATA COLLECTION
;
_computing_data_reduction
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SPARE
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_computing_molecular_graphics
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CAMERON (Watkin et al 1996)
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_computing_publication_material
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CRYSTALS (Watkin et al 2001)
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_computing_structure_refinement
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CRYSTALS (Watkin et al 2001)
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SHELXS 86 (Sheldrick, 1986)
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_diffrn_measurement_device_type
;
Unknown
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_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_av_R_equivalents  0.05
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_diffrn_reflns_limit_h_min       0
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_diffrn_reflns_limit_k_min       -14
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_diffrn_reflns_limit_l_min       -15
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_diffrn_reflns_theta_min         3.00
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_diffrn_standards_interval_time  0
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_exptl_crystal_colour            ' white '
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;
Method= Tukey and Prince
W = [weight] * [1-(deltaF/6*sigmaF)^2]^2

0.195 -2.67 -0.475 -1.22 -0.338
;
_refine_ls_weighting_scheme      calc
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_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic ' changed to 'orthorhombic'
according to '/home/adriana/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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_sg_symbol_H-M      'P n m a '
_cod_original_formula_sum        ' C20 H22 Br2 O2 '
_cod_database_code               7150188