Pseudopolymorphism in hydroxybenzophenones: the dihydrate of 2,2',4,4'-tetrahydroxybenzophenone
Landre, I. M. R.; Martins, F. T.; Ellena, J. A.; Dos Santos, M. H.; Doriguetto, A. C.; Acta Crystallographica Section C 68 (2012) o156–o159; doi:10.1107/S0108270112008748

data_2018453
_publ_section_title
;
 Pseudopolymorphism in hydroxybenzophenones: the dihydrate of
 2,2',4,4'-tetrahydroxybenzophenone
;
_journal_coeditor_code           FA3271
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o156
_journal_page_last               o159
_journal_paper_doi               10.1107/S0108270112008748
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C13 H10 O5 , 2H2 O'
_chemical_formula_moiety         'C13 H10 O5, 2(H2 O)'
_chemical_formula_sum            'C13 H14 O7'
_chemical_formula_weight         282.24
_chemical_name_common
;
2,2',4,4'-tetrahydroxybenzophenone dihydrate
;
_chemical_name_systematic
;
bis(2,4-dihydroxyphenyl)methanone dihydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 100.628(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.1394(4)
_cell_length_b                   7.7629(3)
_cell_length_c                   11.0690(4)
_cell_measurement_reflns_used    7662
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.022
_cell_measurement_theta_min      2.91
_cell_volume                     1278.58(8)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7103
_diffrn_reflns_theta_full        26.04
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         3.36
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.137
_refine_diff_density_min         -0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1240
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0728P)^2^+0.4275P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.126
_reflns_number_gt                981
_reflns_number_total             1240
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa3271.cif
_cod_data_source_block           I
_cod_original_cell_volume        1278.57(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2018453
_cod_database_fobs_code          2018453