Benzamidine
Barker, J.; Phillips, P. R.; Wallbridge, M. G. H.; Powell, H. R.; Acta Crystallographica Section C 52 (1996) 2617–2619; doi:10.1107/S0108270196006282

data_2005512
_publ_section_title
;
 Benzamidine
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2617
_journal_page_last               2619
_journal_paper_doi               10.1107/S0108270196006282
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C7 H8 N2'
_chemical_formula_weight         120.16
_chemical_name_systematic        benzenecarboximidamide
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_atom_type_scat_source           IntTabIV_Table_2.2B
_audit_creation_method           CRYSTALS
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.7353(20)
_cell_length_b                   15.7353
_cell_length_c                   5.2803(17)
_cell_measurement_reflns_used    25
_cell_measurement_theta_max      59.9
_cell_measurement_theta_min      58.5
_cell_volume                     1307.4(5)
_computing_data_collection
'AFC7R Software (Molecular Structure Corporation, 1993)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1992)'
_computing_molecular_graphics    'CAMERON (Pearce & Watkin, 1993)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement
'CRYSTALS (Watkin, Carruthers & Betteridge, 1985)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Rigaku AFC-7R'
_diffrn_measurement_method       '\w/2-\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal focus rotating anode'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1484
_diffrn_reflns_theta_max         74.80
_diffrn_reflns_theta_min         5.00
_diffrn_standards_decay_%        '11.57, correction applied'
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.567
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.973
_exptl_absorpt_correction_type
'empirical, \y-scan (North, Phillips & Matthews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.22
_exptl_crystal_description       block
_exptl_crystal_F_000             513.28
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.189
_refine_diff_density_min         -0.173
_refine_ls_extinction_coef       27.(4)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_obs   0.957
_refine_ls_hydrogen_treatment    'H atoms geometrically placed after each cycle'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         911
_refine_ls_R_factor_obs          0.034
_refine_ls_shift/esd_max         0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;Weights: four-term polynomial (CRYSTALS; Watkin, Carruthers & Betteridge,
1985)
;
_refine_ls_wR_factor_obs         0.029
_reflns_number_observed          911
_reflns_number_total             1279
_reflns_observed_criterion       >3\s(I)
_cod_data_source_file            ha1142.cif
_cod_data_source_block           jim7
_cod_original_cell_volume        1307.28
_cod_original_sg_symbol_H-M      'I    -4  '
_cod_database_code               2005512