Guanidinium 3-nitrobenzoate
Smith, Graham; Wermuth, Urs D.; Acta Crystallographica Section E 66 (2010) o1946–; doi:10.1107/S160053681002581X

data_2226803
_publ_section_title
;
 Guanidinium 3-nitrobenzoate
;
_journal_coeditor_code           BV2146
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1946
_journal_paper_doi               10.1107/S160053681002581X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C H6 N3 +, C7 H4 N O4 -'
_chemical_formula_moiety         'C H6 N3 +, C7 H4 N O4 -'
_chemical_formula_sum            'C8 H10 N4 O4'
_chemical_formula_weight         226.20
_chemical_melting_point          514
_chemical_name_common            'guanidinium 3-nitrobenzoate'
_chemical_name_systematic
;
Guanidinium 3-nitrobenzoate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3978(12)
_cell_length_b                   10.1302(12)
_cell_length_c                   13.7118(17)
_cell_measurement_reflns_used    2964
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      28.94
_cell_measurement_theta_min      2.97
_cell_volume                     1027.6(2)
_computing_cell_refinement
'<i>CrysAlis Pro</i> (Oxford Diffraction, 2009)'
_computing_data_collection
'<i>CrysAlis Pro</i> (Oxford Diffraction, 2009)'
_computing_data_reduction
'<i>CrysAlis Pro</i> (Oxford Diffraction, 2009)'
_computing_molecular_graphics    '<i>PLATON</i> (Spek, 2009)'
_computing_publication_material  '<i>PLATON</i> (Spek, 2009)'
_computing_structure_refinement
'<i>SHELXL97</i> (Sheldrick, 2008) within <i>WinGX</i> (Farrugia, 1999)'
_computing_structure_solution    '<i>SIR92</i> (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Oxford Diffraction Gemini-S CCD-detector diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0163
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7455
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.97
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis Pro</i>; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.148
_refine_diff_density_min         -0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         1252
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0346
_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^)+(0.0716P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.0960
_reflns_number_gt                1092
_reflns_number_total             1252
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bv2146.cif
_cod_data_source_block           I
_cod_database_code               2226803
_cod_database_fobs_code          2226803