Crystallographic study of the energetic salt 1,2,4-triazolium perchlorate
Kumasaki, Mieko; Gontani, Saori; Mori, Kanae; Matsumoto, Shinya; Inoue, Kazuki; Acta Crystallographica Section C 77 (2021) 197–201; doi:10.1107/S2053229621003260

data_2022348
_publ_section_title
;
 Crystallographic study of the energetic salt 1,2,4-triazolium perchlorate
;
_journal_coeditor_code           WP3012
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              197
_journal_page_last               201
_journal_paper_doi               10.1107/S2053229621003260
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'C2 H4 N3 +, Cl O4 -'
_chemical_formula_moiety         'C2 H4 N3 +, Cl O4 -'
_chemical_formula_sum            'C2 H4 Cl N3 O4'
_chemical_formula_weight         169.53
_chemical_name_systematic        '1<i>H</i>-1,2,4-Triazolium perchlorate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_cell_angle_alpha                90
_cell_angle_beta                 96.1530(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.18590(10)
_cell_length_b                   11.84970(10)
_cell_length_c                   9.64610(10)
_cell_measurement_reflns_used    2328
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      73.0720
_cell_measurement_theta_min      4.6110
_cell_volume                     589.351(14)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
and OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_solution
;
olex2.solve (Bourhis <i>et al.</i>,  2015)
;
_diffrn_ambient_temperature      223(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC) Kappa dual home/near'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3611
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.342
_diffrn_reflns_theta_min         4.611
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    5.537
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2018)
;
_exptl_crystal_colour            'clear pale yellow'
_exptl_crystal_density_diffrn    1.911
_exptl_crystal_description       plate
_exptl_crystal_F_000             344
_exptl_crystal_size_max          1
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.753
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     108
_refine_ls_number_reflns         1217
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0347
_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^)+(0.0523P)^2^+0.1864P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.0942
_reflns_number_gt                1136
_reflns_number_total             1217
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wp3012sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2022348.cif.'
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2022348
_cod_database_fobs_code          2022348
_shelx_estimated_absorpt_t_min   0.072
_shelx_estimated_absorpt_t_max   0.287
_shelx_hkl_checksum              61872
_shelx_res_checksum              69217