The disordered molecular structure of (3a<i>RS</i>,7a<i>RS</i>)-1,3-dinitrosooctahydro-1<i>H</i>-benzimidazole
Rivera, Augusto; Quiroga, Diego; Ríos-Motta, Jaime; Fejfarová, Karla; Dušek, Michal; Acta Crystallographica Section C 67 (2011) o505–o508; doi:10.1107/S0108270111046397

data_2018335
_publ_section_title
;
 The disordered molecular structure of
 (3a<i>RS</i>,7a<i>RS</i>)-1,3-dinitrosooctahydro-1<i>H</i>-benzimidazole
;
_journal_coeditor_code           UK3034
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o505
_journal_page_last               o508
_journal_paper_doi               10.1107/S0108270111046397
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C7 H12 N4 O2'
_chemical_formula_moiety         'C7 H12 N4 O2'
_chemical_formula_sum            'C7 H12 N4 O2'
_chemical_formula_weight         184.2
_chemical_name_systematic
;
(3a<i>RS</i>,7a<i>RS</i>)-1,3-dinitroso-2,3,3a,4,5,6,7,7a-
octahydro-1<i>H</i>-benzimidazole
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 118.192(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8128(8)
_cell_length_b                   8.4293(4)
_cell_length_c                   10.9321(9)
_cell_measurement_reflns_used    3902
_cell_measurement_temperature    120
_cell_measurement_theta_max      62.12
_cell_measurement_theta_min      4.58
_cell_volume                     878.20(12)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2010)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2010)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2010)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material
'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>, 2006)'
_computing_structure_refinement
'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>, 2006)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>, 2003)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 10.3784
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type
'Agilent Xcalibur diffractometer with Atlas (Gemini Ultra Cu) detector'
_diffrn_measurement_method       'Rotation method data acquisition using \w'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0146
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6725
_diffrn_reflns_reduction_process
;
Integration of the CCD images was done by program CrysAlisPro
(Agilent Technologies, 2010). The same program was used for indexing of the
crystal shape and absorption correction.
;
_diffrn_reflns_theta_full        62.23
_diffrn_reflns_theta_max         62.23
_diffrn_reflns_theta_min         4.64
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.882
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.549
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2010)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.3927
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.366
_exptl_crystal_size_mid          0.184
_exptl_crystal_size_min          0.073
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.92
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    49
_refine_ls_number_parameters     122
_refine_ls_number_reflns         1376
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.0198
_refine_ls_shift/su_mean         0.0007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/(\s^2^(I)+0.0016I^2^)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1103
_refine_ls_wR_factor_ref         0.1147
_reflns_number_gt                1163
_reflns_number_total             1376
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            uk3034.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               2018335