5-Methyl-3,6,7,8a-tetrahydro-2<i>H</i>-diimidazo[1,2-<i>c</i>:1',2'-<i>e</i>]pyrido[1,2-<i>a</i>][1,3,5]triazin-5-ium iodide
Wasilewska, Aleksandra; Saczewski, Franciszek; Gdaniec, Maria; Acta Crystallographica Section E 66 (2010) o1486–; doi:10.1107/S1600536810019495

data_2226312
_publ_section_title
;
 5-Methyl-3,6,7,8a-tetrahydro-2<i>H</i>-diimidazo[1,2-<i>c</i>:1',2'-<i>e</i>]pyrido[1,2-<i>a</i>][1,3,5]triazin-5-ium
 iodide
;
_journal_coeditor_code           TK2676
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1486
_journal_paper_doi               10.1107/S1600536810019495
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C12 H16 N5 +, I -'
_chemical_formula_moiety         'C12 H16 N5 +, I -'
_chemical_formula_sum            'C12 H16 I N5'
_chemical_formula_weight         357.20
_chemical_name_systematic
;
5-Methyl-3,6,7,8a-tetrahydro-2<i>H</i>-
diimidazo[1,2-<i>c</i>:1',2'-<i>e</i>]pyrido[1,2-<i>a</i>][1,3,5]triazin-5-ium
iodide
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.204(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.6299(2)
_cell_length_b                   15.3939(4)
_cell_length_c                   11.4503(3)
_cell_measurement_reflns_used    19213
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.26
_cell_measurement_theta_min      2.65
_cell_volume                     1343.89(6)
_computing_cell_refinement       'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008) and WinGX (Farrugia, 1999)
;
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur-E CCD'
_diffrn_measurement_method       '\w scan'
_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  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0163
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            25955
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         32.36
_diffrn_reflns_theta_min         4.12
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.374
_exptl_absorpt_correction_T_max  0.789
_exptl_absorpt_correction_T_min  0.496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis Pro; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.735
_refine_diff_density_min         -1.239
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.200
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         4406
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.200
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0291
_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^)+(0.0196P)^2^+3.1405P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0695
_reflns_number_gt                4018
_reflns_number_total             4406
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2676.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2226312
_cod_database_fobs_code          2226312