1-{4-[(1<i>H</i>-1,2,4-Triazol-1-yl)methyl]benzyl}-1<i>H</i>-1,2,4-triazol-4-ium perchlorate
Hu, Zhao-Jian; Guo, Xiu-Kai; Xu, Huan; He, Ming-Yang; Geng, Li; Acta Crystallographica Section E 66 (2010) o537–; doi:10.1107/S1600536810002618

data_2225406
_publ_section_title
;1-{4-[(1<i>H</i>-1,2,4-Triazol-1-yl)methyl]benzyl}-1<i>H</i>-1,2,4-triazol-4-ium
 perchlorate
;
_journal_coeditor_code           XU2715
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o537
_journal_paper_doi               10.1107/S1600536810002618
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C12 H13 N6 +, Cl O4 -'
_chemical_formula_moiety         'C12 H13 N6 +, Cl O4 -'
_chemical_formula_sum            'C12 H13 Cl N6 O4'
_chemical_formula_weight         340.73
_chemical_name_systematic
;
1-{4-[(1<i>H</i>-1,2,4-Triazol-1-yl)methyl]benzyl}-1<i>H</i>-
1,2,4-triazol-4-ium perchlorate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 124.500(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.140(5)
_cell_length_b                   11.362(3)
_cell_length_c                   10.408(3)
_cell_measurement_reflns_used    1942
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.42
_cell_volume                     1475.5(8)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0207
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4272
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.42
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.291
_exptl_absorpt_correction_T_max  0.9605
_exptl_absorpt_correction_T_min  0.9442
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.612
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         1436
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0543
_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^)+(0.0491P)^2^+2.6630P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1385
_reflns_number_gt                1215
_reflns_number_total             1436
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu2715.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1475.5(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2225406
_cod_database_fobs_code          2225406