Benzophenone-3,3',4,4'-tetracarboxylic Acid Dihydrate
Fitzgerald, Lawrence J.; Gerkin, Roger E.; Acta Crystallographica Section C 53 (1997) 1267–1270; doi:10.1107/S0108270197006069

data_2006496
_publ_section_title
;
 Benzophenone-3,3',4,4'-tetracarboxylic Acid Dihydrate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1267
_journal_page_last               1270
_journal_paper_doi               10.1107/S0108270197006069
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C17 H10 O9, 2H2 O'
_chemical_formula_sum            'C17 H14 O11'
_chemical_formula_weight         394.29
_chemical_name_common
'benzophenone-3,3',4,4'-tetracarboxylic acid dihydrate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.64(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.497(2)
_cell_length_b                   12.507(2)
_cell_length_c                   11.789(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.7
_cell_volume                     1660.3(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1989)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
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_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        '+- 1.8 (average maximum relative intensity)'
_diffrn_standards_interval_count 150
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    0.127
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
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_exptl_crystal_density_method    'not measured'
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_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.46
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_refine_ls_extinction_coef       7.0e-7(12)
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_reflns_threshold_expression     'I > 0.1\s(I)'
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_cod_depositor_comments
;
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 

The following automatic conversions were performed:

'_atom_site_adp_type' tag value 'Uij' was replaced with 'Uani' value
28 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s~F~^2^' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s~F~^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1660.2(5)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2006496