1,3,5-Tricyclopropyl-1,3,5-triazinane
Poethig, Alexander; Ahrens, Sebastian; Strassner, Thomas; Acta Crystallographica Section E 63 (2007) o2398–o2399; doi:10.1107/S1600536807015498

data_2213579
_publ_section_title
;
 1,3,5-Tricyclopropyl-1,3,5-triazinane
;
_journal_coeditor_code           SK3113
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2398
_journal_page_last               o2399
_journal_paper_doi               10.1107/S1600536807015498
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C12 H21 N3'
_chemical_formula_moiety         'C12 H21 N3'
_chemical_formula_sum            'C12 H21 N3'
_chemical_formula_weight         207.32
_chemical_name_common            1,3,5-Tricyclopropyl-1,3,5-triazinane
_chemical_name_systematic
;
1,3,5-tricyclopropyl-1,3,5-triazinane
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7050(10)
_cell_length_b                   16.2310(10)
_cell_length_c                   8.514(2)
_cell_measurement_reflns_used    61
_cell_measurement_temperature    198(2)
_cell_measurement_theta_max      19.351
_cell_measurement_theta_min      4.197
_cell_volume                     1203.0(3)
_computing_cell_refinement       'DIRAX/LSQ (Duisenberg, 1992)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'EvalCCD (Duisenberg <i>et al.</i>,  2003)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  'enCIFer (Allen <i>et al.</i>,  2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      198(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       CCD
_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  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7497
_diffrn_reflns_theta_full        25.39
_diffrn_reflns_theta_max         25.39
_diffrn_reflns_theta_min         3.57
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.9951
_exptl_absorpt_correction_T_min  0.8393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.101
_refine_diff_density_min         -0.143
_refine_ls_abs_structure_details 'not possible'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1191
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0481P)^2^+0.0772P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0782
_reflns_number_gt                1042
_reflns_number_total             1191
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3113.cif
_cod_data_source_block           I
_cod_database_code               2213579
_cod_database_fobs_code          2213579