Crystal structures of 2,6-bis[(1<i>H</i>-1,2,4-triazol-1-yl)methyl]pyridine and 1,1-[pyridine-2,6-diylbis(methylene)]bis(4-methyl-1<i>H</i>-1,2,4-triazol-4-ium) iodide triiodide
Guino-o, Marites A.; Folstad, Matthew J.; Janzen, Daron E.; Acta Crystallographica Section E 71 (2015) 128–132; doi:10.1107/S2056989014027881

data_2240350
_publ_section_title
;
 Crystal structures of
 2,6-bis[(1<i>H</i>-1,2,4-triazol-1-yl)methyl]pyridine and
 1,1-[pyridine-2,6-diylbis(methylene)]bis(4-methyl-1<i>H</i>-1,2,4-triazol-4-ium)
 iodide triiodide
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              128
_journal_page_last               132
_journal_paper_doi               10.1107/S2056989014027881
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C11 H11 N7'
_chemical_formula_moiety         'C11 H11 N7'
_chemical_formula_sum            'C11 H11 N7'
_chemical_formula_weight         241.27
_chemical_name_systematic
;
2,6-Bis[(1<i>H</i>-1,2,4-triazol-1-yl)methyl]pyridine
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.465(3)
_cell_length_b                   18.742(4)
_cell_length_c                   4.3230(9)
_cell_measurement_reflns_used    8485
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.53
_cell_measurement_theta_min      3.02
_cell_volume                     1172.0(4)
_computing_cell_refinement
;
<i>CrystalClear-SM Expert</i> (Rigaku, 2011
;
_computing_data_collection
;
<i>CrystalClear-SM Expert</i> (Rigaku, 2011)
;
_computing_data_reduction
;
<i>CrystalClear-SM Expert</i> (Rigaku, 2011
;
_computing_molecular_graphics
;
CrystalStructure (Rigaku, 2010)
;
_computing_publication_material
;
CrystalStructure (Rigaku, 2010)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2008)
;
_computing_structure_solution
;
SIR2004 (Burla, <i>et al.</i>, 2005)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 6.849
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            9633
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.366
_diffrn_reflns_theta_min         3.019
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>REQAB</i>; Rigaku, 1998)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.620
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.127
_refine_diff_density_min         -0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2381
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0420P)^2^+0.0415P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.1005
_reflns_number_gt                1895
_reflns_number_total             2381
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2322sup1.cif
_cod_data_source_block           I
_cod_database_code               2240350
_cod_database_fobs_code          2240350
_shelx_hkl_checksum              78051
_shelx_res_checksum              24183
_shelxl_version_number           2.013