Dispiro[2<i>H</i>-benzimidazole-2,1'-cyclohexane-4',2''-[2<i>H</i>]benzimidazole] 1-oxide and dispiro[2<i>H</i>-benzimidazole-2,1'-cyclohexane-4',2''-[2<i>H</i>]benzimidazole] 1,1''-dioxide
Kaftory, Menahem; Shteiman, Vitaly; Botoshansky, Mark; Acta Crystallographica Section C 58 (2002) o183–o186; doi:10.1107/S0108270102001099

data_2012596
_publ_section_title
;Dispiro[2<i>H</i>-benzimidazole-2,1'-cyclohexane-4',2''-[2<i>H</i>]benzimidazole]
 1-oxide and
 dispiro[2<i>H</i>-benzimidazole-2,1'-cyclohexane-4',2''-[2<i>H</i>]benzimidazole]
 1,1''-dioxide
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o183
_journal_page_last               o186
_journal_paper_doi               10.1107/S0108270102001099
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C18 H16 N4 O2'
_chemical_formula_moiety         'C18 H16 N4 O2'
_chemical_formula_sum            'C18 H16 N4 O2'
_chemical_formula_weight         320.34
_chemical_name_common            Magnet-5
_chemical_name_systematic
;
dispiro [2H-benzimidazole-2,1'-cyclohexane-4',2''-[2H]benzimidazole]
,1,1''-dioxide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.39(3)
_cell_angle_beta                 104.15(3)
_cell_angle_gamma                98.41(3)
_cell_formula_units_Z            1
_cell_length_a                   5.416(2)
_cell_length_b                   7.290(2)
_cell_length_c                   10.426(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.21
_cell_measurement_theta_min      3.09
_cell_volume                     377.1(2)
_computing_cell_refinement       'Philips PW1100/20 Software'
_computing_data_collection       'Philips PW1100/20 Software (Philips, 1973)'
_computing_data_reduction        'Philips PW1100/20 Software'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Philips PW1100'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0359
_diffrn_reflns_av_sigmaI/netI    .0669
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1422
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        7.3
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .096
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             168
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .25
_refine_diff_density_max         .203
_refine_diff_density_min         -.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         1339
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          .0936
_refine_ls_R_factor_gt           .0534
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0567P)^2^+0.0683P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .1258
_refine_ls_wR_factor_ref         .1393
_reflns_number_gt                885
_reflns_number_total             1339
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            oa1128.cif
_cod_data_source_block           IV
_cod_database_code               2012596
_cod_database_fobs_code          2012596