5,17-Diethoxycarbonyl-25,26,27,28-tetrahydroxycalix[4]arene
Böhmer, V.; Ferguson, G.; Mogck, O.; Acta Crystallographica Section C 52 (1996) 2000–2002; doi:10.1107/S0108270196003496

data_2005204
_publ_section_title
;
 5,17-Diethoxycarbonyl-25,26,27,28-tetrahydroxycalix[4]arene
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2000
_journal_page_last               2002
_journal_paper_doi               10.1107/S0108270196003496
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C34 H32 O8'
_chemical_formula_sum            'C34 H32 O8'
_chemical_formula_weight         568.6
_chemical_name_common
5,17-Dicarbethoxy-25,26,27,28-tetrahydroxycalix[4]arene
_chemical_name_systematic
;
5,17-diethyloxycarbonylpentacyclo[19.3.1.1^3,7^.1^9,13^.1^15,19^]octacosa-
1(25),3,5,7(18),9,11,13(27),15,17,19(26),21,23-dodecaene-25,26,27,28-tetraol
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                91.43(1)
_cell_angle_beta                 105.97(1)
_cell_angle_gamma                93.79(1)
_cell_formula_units_Z            2
_cell_length_a                   8.536(1)
_cell_length_b                   11.805(2)
_cell_length_c                   14.672(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(1)
_cell_measurement_theta_max      19.65
_cell_measurement_theta_min      9.70
_cell_volume                     1416.9(4)
_computing_cell_refinement       'SET4 and CELDIM CAD-4/PC'
_computing_data_collection       'CAD4/PC (Enraf-Nonius, 1992)'
_computing_data_reduction
'DATRD2 NRCVAX94 (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics
;NRCVAX94, ORTEPII (Johnson, 1976), PLATON (Spek, 1995a) and PLUTON (Spek,
1995b)
;
_computing_publication_material
'NRCVAX94, SHELXL93  and WordPerfect macro PREPCIF96'
_computing_structure_refinement  'NRCVAX94, SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      294.0(10)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
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_refine_ls_hydrogen_treatment
'H atoms riding (SHELXL93 defaults, C-H 0.93-0.97, O-H 0.82\%A)'
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_refine_ls_number_reflns         6147
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_restrained_S_obs      1.280
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_obs          0.0464
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0711P)^2^+0.0993P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_obs         0.1267
_reflns_number_observed          3729
_reflns_number_total             6147
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            ab1366.cif
_cod_data_source_block           9478full
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'YES' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (4
times).

'_geom_torsion_publ_flag' value 'YES' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (8
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

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:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0711P)^2^+0.0993P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0711P)^2^+0.0993P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1416.8(3)
_cod_database_code               2005204