2-Hydroxy-5-nitrobenzene-1,3-dicarboxylic acid monohydrate
Zhong, H.; Yang, X.-M.; Xie, H.-L.; Luo, C.-J.; Acta Crystallographica Section E 63 (2007) o4191–; doi:10.1107/S1600536807045199

data_2215544
_publ_section_title
;
 2-Hydroxy-5-nitrobenzene-1,3-dicarboxylic acid monohydrate
;
_journal_coeditor_code           HK2323
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4191
_journal_paper_doi               10.1107/S1600536807045199
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C8 H5 N O7, H2 O'
_chemical_formula_moiety         'C8 H5 N O7, H2 O'
_chemical_formula_sum            'C8 H7 N O8'
_chemical_formula_weight         245.15
_chemical_name_systematic
;
2-Hydroxy-5-nitrobenzene-1,3-dicarboxylic acid monohydrate
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.019(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.21(2)
_cell_length_b                   6.5072(16)
_cell_length_c                   12.331(2)
_cell_measurement_reflns_used    1481
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.563
_cell_measurement_theta_min      2.773
_cell_volume                     1875.3(16)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1996)'
_computing_publication_material  'SHELXTL (Siemens, 1996)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6094
_diffrn_reflns_theta_full        26.45
_diffrn_reflns_theta_max         26.45
_diffrn_reflns_theta_min         3.25
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.160
_exptl_absorpt_correction_T_max  0.9770
_exptl_absorpt_correction_T_min  0.9625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.211
_refine_ls_extinction_coef       0.0090(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         1885
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0949
_refine_ls_R_factor_gt           0.0516
_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^)+(0.078P)^2^+0.002P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1307
_refine_ls_wR_factor_ref         0.1476
_reflns_number_gt                972
_reflns_number_total             1885
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2323.cif
_cod_data_source_block           I
_cod_original_cell_volume        1875.3(17)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2215544