6,6,8-Triméthyl-6,7-dihydro-5<i>H</i>-tétrazolo[1,5-<i>a</i>]azepine
Dakir, M.; Auhmani, A.; Akssira, M.; Benharref, A.; Pierrot, M.; Acta Crystallographica Section E 59 (2003) o643–o645; doi:10.1107/S1600536803007785

data_2201965
_publ_section_title
;
 6,6,8-Trim\'ethyl-6,7-dihydro-5<i>H</i>-t\'etrazolo[1,5-<i>a</i>]azepine
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o643
_journal_page_last               o645
_journal_paper_doi               10.1107/S1600536803007785
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C9 H14 N4'
_chemical_formula_moiety         'C9 H14 N4'
_chemical_formula_sum            'C9 H14 N4'
_chemical_formula_weight         178.24
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.000
_cell_angle_beta                 92.905(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            12
_cell_length_a                   12.0240(10)
_cell_length_b                   13.6240(10)
_cell_length_c                   18.080(2)
_cell_measurement_reflns_used    18845
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      3
_cell_volume                     2958.0(5)
_computing_data_collection       'KappaCCD Reference Manual (Nonius, 1998)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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  0.14
_diffrn_reflns_av_sigmaI/netI    0.0791
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18845
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         26.31
_diffrn_reflns_theta_min         3.13
_diffrn_standards_decay_%        0.1
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.155
_refine_diff_density_min         -0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4910
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.184
_refine_ls_R_factor_all          0.1485
_refine_ls_R_factor_gt           0.0975
_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^)+(0.0110P)^2^+1.9298P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1329
_refine_ls_wR_factor_ref         0.1487
_reflns_number_gt                3440
_reflns_number_total             5516
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn6063.cif
_cod_data_source_block           I
_cod_original_cell_volume        2958.0(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2201965
_cod_database_fobs_code          2201965