3,4-Dihydroxy-9<i>H</i>-xanthen-9-one trihydrate
Gales, Luis; Sousa, Maria E.; Pinto, Madalena M. M.; Damas, Ana M.; Acta Crystallographica Section E 61 (2005) o2213–o2215; doi:10.1107/S1600536805018994

data_2206248
_publ_section_title
;
 3,4-Dihydroxy-9<i>H</i>-xanthen-9-one trihydrate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2213
_journal_page_last               o2215
_journal_paper_doi               10.1107/S1600536805018994
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C13 H8 O4, 3H2 O'
_chemical_formula_moiety         'C13 H8 O4, 3H2 O'
_chemical_formula_sum            'C13 H14 O7'
_chemical_formula_weight         282.24
_chemical_name_systematic
;
3,4-Dihydroxy-9H-xanthen-9-one trihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                105.94(5)
_cell_angle_beta                 96.54(5)
_cell_angle_gamma                103.44(5)
_cell_formula_units_Z            2
_cell_length_a                   6.838(3)
_cell_length_b                   9.946(4)
_cell_length_c                   10.087(4)
_cell_measurement_reflns_used    34
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      16.7
_cell_measurement_theta_min      6.5
_cell_volume                     629.9(5)
_computing_cell_refinement       IPDS-1
_computing_data_collection       'IPDS-1 (Stoe & Cie, 1994)'
_computing_data_reduction        IPDS-1
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'Stoe IPDS-1'
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4054
_diffrn_reflns_theta_full        24.20
_diffrn_reflns_theta_max         24.20
_diffrn_reflns_theta_min         3.87
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.122
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.191
_refine_diff_density_min         -0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         1882
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0499
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0902P)^2^+0.0203P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1514
_reflns_number_gt                1270
_reflns_number_total             1882
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nc6035.cif
_cod_data_source_block           I
_cod_database_code               2206248
_cod_database_fobs_code          2206248