<i>N</i>,<i>N</i>'-Dihydroxybenzene-1,2:4,5-tetracarboximide dihydrate
Centore, Roberto; Carella, Antonio; Acta Crystallographica Section E 69 (2013) o1152–o1153; doi:10.1107/S1600536813016991

data_2238245
_publ_section_title
;
 <i>N</i>,<i>N</i>'-Dihydroxybenzene-1,2:4,5-tetracarboximide dihydrate
;
_journal_coeditor_code           RZ5073
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1152
_journal_page_last               o1153
_journal_paper_doi               10.1107/S1600536813016991
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C10 H4 N2 O6, 2H2 O'
_chemical_formula_moiety         'C10 H4 N2 O6, 2(H2 O)'
_chemical_formula_sum            'C10 H8 N2 O8'
_chemical_formula_weight         284.18
_chemical_name_common
;
<i>N</i>,<i>N</i>'-Dihydroxybenzene-1,2:4,5-tetracarboximide dihydrate
;
_chemical_name_systematic
'2,6-Dihydroxy-1<i>H</i>,2<i>H</i>,3<i>H</i>,5<i>H</i>,6<i>H</i>,7<i>H</i>-pyrrolo[3,4-<i>f</i>]isoindole-1,3,5,7-tetrone dihydrate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 106.58(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.874(3)
_cell_length_b                   10.189(5)
_cell_length_c                   8.099(4)
_cell_measurement_reflns_used    150
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.550
_cell_measurement_theta_min      4.925
_cell_volume                     543.7(5)
_computing_cell_refinement       'DIRAX/LSQ (Duisenberg <i>et al.</i>, 2000)'
_computing_data_collection       '<i>COLLECT</i> (Nonius, 1999)'
_computing_data_reduction        'EvalCCD (Duisenberg <i>et al.</i>, 2003)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and <i>Mercury</i>
(Macrae <i>et al.</i>, 2006)
;
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker--Nonius KappaCCD'
_diffrn_measurement_method
;
CCD rotation images, thick slices
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4484
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    0.154
_exptl_absorpt_correction_T_max  0.9552
_exptl_absorpt_correction_T_min  0.9409
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             292
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.250
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1231
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0361
_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^)+(0.0519P)^2^+0.1370P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.1001
_reflns_number_gt                1100
_reflns_number_total             1231
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            rz5073.cif
_cod_data_source_block           I
_cod_original_cell_volume        543.7(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2238245
_cod_database_fobs_code          2238245