<i>cis</i>-[4a]-<i>transoid</i>-[4a,4b]-<i>cis</i>-[4b]-1,3,6,8,8a,8b-Hexamethylperhydro-1,3,6,8-tetraazabiphenylene-2,4,5,7-tetraone
Näther, Christian; Krüger, Oliver; Wille, Uta; Acta Crystallographica Section E 58 (2002) o413–o414; doi:10.1107/S160053680200449X

data_2201025
_publ_section_title
<i>cis</i>-[4a]-<i>transoid</i>-[4a,4b]-<i>cis</i>-[4b]-1,3,6,8,8a,8b-Hexamethylperhydro-1,3,6,8-tetraazabiphenylene-2,4,5,7-tetraone
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o413
_journal_page_last               o414
_journal_paper_doi               10.1107/S160053680200449X
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C14 H20 N4 O4'
_chemical_formula_moiety         'C14 H20 N4 O4'
_chemical_formula_sum            'C14 H20 N4 O4'
_chemical_formula_weight         308.34
_chemical_name_common
;
cis-[4a]-transoid-[4a,4b]-cis-[4b]-1,3,6,8,8a,8b-Hexamethylperhydro-
1,3,6,8-tetraazabiphenylene-2,4,5,7-tetraone
;
_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                71.483(9)
_cell_angle_beta                 80.128(10)
_cell_angle_gamma                72.521(9)
_cell_formula_units_Z            2
_cell_length_a                   7.6398(6)
_cell_length_b                   8.6267(7)
_cell_length_c                   12.3084(10)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      10.5
_cell_volume                     731.09(11)
_computing_cell_refinement       'IPDS Program Package'
_computing_data_collection       'IPDS Program Package (Stoe & Cie, 1998)'
_computing_data_reduction        'IPDS Program Package'
_computing_molecular_graphics    'XP in SHELXTL (Bruker, 1998)'
_computing_publication_material  'CIFTAB in SHELXL97'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Stoe Imaging Plate Diffraction System'
_diffrn_measurement_method       \f
_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  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8266
_diffrn_reflns_theta_full        28.05
_diffrn_reflns_theta_max         28.05
_diffrn_reflns_theta_min         2.68
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular polyhedron'
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.311
_refine_ls_extinction_coef       0.042(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         3499
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0731P)^2^+0.1861P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.1211
_reflns_number_gt                3019
_reflns_number_total             3499
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6123.cif
_cod_data_source_block           I
_cod_original_cell_volume        731.09(10)
_cod_database_code               2201025
_cod_database_fobs_code          2201025