Pseudosymmetry in 2,5-Dimethyl-1,4-benzenediol
Gainsford, Graeme J.; Miller, Ian J.; Yorke, Selwyn C.; Rae, A. David; Acta Crystallographica Section C 53 (1997) 1673–1675; doi:10.1107/S0108270197007191

data_2006736
_publ_section_title
;
 Pseudosymmetry in 2,5-Dimethyl-1,4-benzenediol
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1673
_journal_page_last               1675
_journal_paper_doi               10.1107/S0108270197007191
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C8 H10 O2'
_chemical_formula_structural     'C32 H40 O8'
_chemical_formula_sum            'C8 H10 O2'
_chemical_formula_weight         138.16
_space_group_IT_number           14
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_cell_angle_beta                 118.80(2)
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_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      18.8
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_cell_volume                     705.9(4)
_computing_cell_refinement       'R3M Software'
_computing_data_collection       'R3M Software (Siemens, 1983)'
_computing_data_reduction        'R3M Software'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'CIFTAB in SHELXL93'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measurement_device       'Siemens--Nicolet P3 four-circle'
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'w = 1/[\s^2^(Fo^2^)+(0.0558P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ta1089.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (15
times).

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (10 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0558P)^2^] 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^)+(0.0558P)^2^]
where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2006736