Unprecedented formation of lactone derivatives in thiacalix[4]arene series
Lhoták, Pavel; Dudič, Miroslav; Stibor, Ivan; Petříčková, Hana; Sýkora, Jan; Hodačová, Jana; Chemical Communications  (2001) 731–; doi:10.1039/b100906k

data_7114959
_publ_section_title
;
 Unprecedented formation of lactone derivatives in thiacalix[4]arene
 series
;
_journal_issue                   8
_journal_name_full               'Chemical Communications'
_journal_page_first              731
_journal_paper_doi               10.1039/b100906k
_journal_year                    2001
_chemical_compound_source
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?
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_chemical_formula_moiety         ' C44 H48 O6 S4 '
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_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             00-08-12
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_cell_angle_alpha                90
_cell_angle_beta                 102.170(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.044(1)
_cell_length_b                   10.731(1)
_cell_length_c                   20.490(1)
_cell_measurement_reflns_used    11
_cell_measurement_temperature    293
_cell_measurement_theta_max      40
_cell_measurement_theta_min      23
_cell_volume                     4308.2(5)
_computing_cell_refinement       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_reduction
;                                                                               
RC93 (Watkin, D.J., Prout, C.K., Lilley, P.M.deQ. 1994)                         
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_computing_molecular_graphics
;                                                                               
CAMERON (Watkin, Prout & Pearce,  1996)                                        
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_computing_publication_material
;                                                                               
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)                
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_computing_structure_refinement
;                                                                               
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)                
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_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
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_exptl_absorpt_coefficient_mu    2.39
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_exptl_crystal_colour            ' colourless '
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;
Chebychev polynomial with 5 parameters, Carruthers & Watkin , 1979, 
4.42     2.80     3.08    0.142    -.205    
;
_refine_ls_weighting_scheme      calc
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_cod_data_source_file            b100906k.txt
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_cod_depositor_comments
;
The following automatic conversions were performed:

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

'_symmetry_cell_setting' value
'Monoclinic ' changed to 'monoclinic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geom, difmap' was changed to
'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        4308.4
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        ' C44 H48 O6 S4 '
_cod_database_code               7114959