Imidazolium 3-nitrobenzoate
Hou, Guang-Yang; Zhou, Li-Na; Yin, Qiu-Xiang; Su, Wei-Yi; Mao, Hui-Lin; Acta Crystallographica Section E 65 (2009) o1038–; doi:10.1107/S1600536809013142

data_2221742
_publ_section_title
;
 Imidazolium 3-nitrobenzoate
;
_journal_coeditor_code           IS2403
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1038
_journal_paper_doi               10.1107/S1600536809013142
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C3 H5 N2 + , C7 H4 N O4 -'
_chemical_formula_moiety         'C3 H5 N2 + , C7 H4 N O4 -'
_chemical_formula_sum            'C10 H9 N3 O4'
_chemical_formula_weight         235.20
_chemical_name_common            '1H-imidazol-3-ium 3-nitrobenzoate'
_chemical_name_systematic
;
Imidazolium 3-nitrobenzoate
;
_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                90.00
_cell_angle_beta                 106.38(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.209(2)
_cell_length_b                   12.081(2)
_cell_length_c                   7.3216(15)
_cell_measurement_reflns_used    6213
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      3.35
_cell_volume                     1036.1(4)
_computing_cell_refinement       '<i>RAPID-AUTO</i> (Rigaku/MSC, 2004)'
_computing_data_collection       '<i>RAPID-AUTO</i> (Rigaku/MSC, 2004)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10057
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.35
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_T_max  0.9843
_exptl_absorpt_correction_T_min  0.9562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>ABSCOR</i>; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.196
_refine_diff_density_min         -0.166
_refine_ls_extinction_coef       0.019(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2369
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0421
_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^)+(0.0443P)^2^+0.1735P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.1075
_reflns_number_gt                1571
_reflns_number_total             2369
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2403.cif
_cod_data_source_block           I
_cod_original_cell_volume        1036.1(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2221742
_cod_database_fobs_code          2221742