1-(Isopropylideneamino)guanidinium 2-nitrobenzoate: formation of corrugated sheets from <i>R</i>~2~^2^(8) and <i>R</i>~6~^4^(16) rings
Janet M. S. Skakle; James L. Wardell; Solange M. S. V. Wardell; Acta Crystallographica Section C 62 (2006) o476–o477; doi:10.1107/S0108270106020580

data_2015479
_publ_section_title
;
 1-(Isopropylideneamino)guanidinium 2-nitrobenzoate: formation of
 corrugated sheets from <i>R</i>~2~^2^(8) and <i>R</i>~6~^4^(16) rings
;
_journal_coeditor_code           FG3021
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o476
_journal_page_last               o477
_journal_paper_doi               10.1107/S0108270106020580
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C4 H11 N4 + , C7 H4 N O4 -'
_chemical_formula_moiety         'C4 H11 N4 + , C7 H4 N O4 -'
_chemical_formula_sum            'C11 H15 N5 O4'
_chemical_formula_weight         281.28
_chemical_name_systematic
;
1-(Isopropylideneamino)guanidinium 2-nitrobenzoate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.968(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.8683(4)
_cell_length_b                   19.4979(12)
_cell_length_c                   9.1273(5)
_cell_measurement_reflns_used    3213
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     1383.15(13)
_computing_cell_refinement
;
DENZO (Otwinowski & Minor, 1997) and COLLECT
;
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO and COLLECT'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'OSCAIL and SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution
'OSCAIL (McArdle, 2003) and SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0866
_diffrn_reflns_av_sigmaI/netI    0.0622
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            18434
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.08
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  0.92813
_exptl_absorpt_correction_T_min  0.62319
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'cut plate'
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.316
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         3163
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0576
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.044P)^2^+0.8011P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1186
_refine_ls_wR_factor_ref         0.1328
_reflns_number_gt                2158
_reflns_number_total             3163
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg3021.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2015479
_cod_database_fobs_code          2015479