2-Aminobenzimidazolium nitrate at 152K, a triclinic crystal structure with pronounced local pseudo-symmetry
Bats, Jan W.; Gördes, Dirk; Schmalz, Hans-Günther; Acta Crystallographica Section C 55 (1999) 1325–1328; doi:10.1107/S0108270199004710

data_2008799
_publ_section_title
;
 2-Aminobenzimidazolium nitrate at 152K, a triclinic crystal structure
 with pronounced local pseudo-symmetry
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1325
_journal_page_last               1328
_journal_paper_doi               10.1107/S0108270199004710
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C7 H8 N3 +, N O3 -'
_chemical_formula_sum            'C7 H8 N4 O3'
_chemical_formula_weight         196.17
_chemical_name_systematic
;
2-Aminobenzimidazolium Nitrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                84.509(11)
_cell_angle_beta                 84.279(12)
_cell_angle_gamma                89.941(9)
_cell_formula_units_Z            8
_cell_length_a                   8.1754(9)
_cell_length_b                   8.2776(9)
_cell_length_c                   25.696(4)
_cell_measurement_reflns_used    243
_cell_measurement_temperature    152(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_cell_volume                     1722.3(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    XP_in_SHELXTL_(Sheldrick,_1996)
_computing_publication_material  CIF_in_SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1996)'
_diffrn_ambient_temperature      152(2)
_diffrn_measured_fraction_theta_full 0.838
_diffrn_measured_fraction_theta_max 0.838
_diffrn_measurement_device_type  Siemens_SMART
_diffrn_measurement_method       \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  0.0522
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            18822
_diffrn_reflns_theta_full        28.89
_diffrn_reflns_theta_max         28.89
_diffrn_reflns_theta_min         0.80
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  540
_diffrn_standards_number         337
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  1.0
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pale_brown
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.244
_refine_ls_extinction_coef       0.0058(10)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.675
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         7592
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.675
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0300P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1042
_reflns_number_gt                6227
_reflns_number_total             7592
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ka1323.cif
_cod_data_source_block           mol1234
_cod_database_code               2008799
_cod_database_fobs_code          2008799