3-Allyl-1-methyl-1<i>H</i>-benzotriazol-3-ium iodide
Buttrus, Nabeel H.; Sabah, Assim A.; Taqa, Amer A.; Englert, Ulli; Acta Crystallographica Section E 68 (2012) o2735–; doi:10.1107/S1600536812035611

data_2236360
_publ_section_title
;
 3-Allyl-1-methyl-1<i>H</i>-benzotriazol-3-ium iodide
;
_journal_coeditor_code           IM2367
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2735
_journal_paper_doi               10.1107/S1600536812035611
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C10 H12 N3 +, I -'
_chemical_formula_moiety         'C10 H12 N3 +, I -'
_chemical_formula_sum            'C10 H12 I N3'
_chemical_formula_weight         301.13
_chemical_name_systematic
;
3-Allyl-1-methyl-1<i>H</i>-benzotriazol-3-ium iodide
;
_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                114.093(2)
_cell_angle_beta                 104.033(15)
_cell_angle_gamma                92.201(13)
_cell_formula_units_Z            2
_cell_length_a                   7.8839(12)
_cell_length_b                   8.2265(14)
_cell_length_c                   9.9957(17)
_cell_measurement_reflns_used    2049
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.09
_cell_measurement_theta_min      2.33
_cell_volume                     567.20(17)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full .994
_diffrn_measured_fraction_theta_max .994
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_source         'Incoatec microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0894
_diffrn_reflns_av_sigmaI/netI    0.0836
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7816
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    2.790
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.409
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             292
_exptl_crystal_size_max          .39
_exptl_crystal_size_mid          .04
_exptl_crystal_size_min          .01
_refine_diff_density_max         1.581
_refine_diff_density_min         -1.354
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2798
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0060P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0641
_refine_ls_wR_factor_ref         0.0661
_reflns_number_gt                2503
_reflns_number_total             2798
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            im2367.cif
_cod_data_source_block           I
_cod_original_cell_volume        567.20(16)
_cod_database_code               2236360
_cod_database_fobs_code          2236360