2-Hydroxy-3,5-dinitrobenzamide monohydrate
Liu, T.; Zhu, J. Y.; Acta Crystallographica Section E 63 (2007) o3830–; doi:10.1107/S1600536807039712

data_2214948
_publ_section_title
;
 2-Hydroxy-3,5-dinitrobenzamide monohydrate
;
_journal_coeditor_code           AT2370
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3830
_journal_paper_doi               10.1107/S1600536807039712
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C7 H5 N3 O6, H2 O'
_chemical_formula_moiety         'C7 H5 N3 O6, H2 O'
_chemical_formula_sum            'C7 H7 N3 O7'
_chemical_formula_weight         245.16
_chemical_name_systematic
;
2-Hydroxy-3,5-dinitrobenzamide 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                 111.882(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.4442(14)
_cell_length_b                   6.663(3)
_cell_length_c                   12.486(2)
_cell_measurement_reflns_used    1511
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.759
_cell_measurement_theta_min      3.102
_cell_volume                     1964.3(9)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_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 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6123
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.18
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.151
_exptl_absorpt_correction_T_max  0.9786
_exptl_absorpt_correction_T_min  0.9646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.658
_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          0.14
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.249
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         1891
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0470
_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^)+(0.0754P)^2^+0.002P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1273
_refine_ls_wR_factor_ref         0.1428
_reflns_number_gt                979
_reflns_number_total             1891
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2370.cif
_cod_data_source_block           I
_cod_original_cell_volume        1964.2(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2214948
_cod_database_fobs_code          2214948