1-Methyl-4-nitro-1<i>H</i>-imidazole-2-carboxylic acid dihydrate
Wu, Hai-Qiang; Liu, Zhi-Gang; Ng, Seik Weng; Acta Crystallographica Section E 61 (2005) o3759–o3760; doi:10.1107/S1600536805032800

data_2207153
_publ_section_title
;
 1-Methyl-4-nitro-1<i>H</i>-imidazole-2-carboxylic acid dihydrate
;
_journal_coeditor_code           BT6758
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3759
_journal_page_last               o3760
_journal_paper_doi               10.1107/S1600536805032800
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C5 H5 N3 O4, 2H2 O'
_chemical_formula_moiety         'C5 H5 N3 O4, 2H2 O'
_chemical_formula_sum            'C5 H9 N3 O6'
_chemical_formula_weight         207.15
_chemical_name_systematic
;
1-Methyl-4-nitro-1H-imidazole-2-carboxylic acid 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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 97.735(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5163(9)
_cell_length_b                   12.199(2)
_cell_length_c                   9.7300(10)
_cell_measurement_reflns_used    890
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.0
_cell_measurement_theta_min      2.7
_cell_volume                     884.0(2)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Bruker SMART 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  0.015
_diffrn_reflns_av_sigmaI/netI    0.018
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5110
_diffrn_reflns_theta_full        27.0
_diffrn_reflns_theta_max         27.0
_diffrn_reflns_theta_min         2.7
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Prism
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Yellow
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.16
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         1931
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.049
_refine_ls_R_factor_gt           0.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0631P)^2^+0.1428P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.099
_refine_ls_wR_factor_ref         0.109
_reflns_number_gt                1504
_reflns_number_total             1931
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6758.cif
_cod_data_source_block           I
_cod_original_cell_volume        884.1(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2207153
_cod_database_fobs_code          2207153