#------------------------------------------------------------------------------
#$Date: 2017-10-13 10:03:29 +0200 (vie 13 de oct de 2017) $
#$Revision: 201974 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/22/2212235.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2212235
loop_
_publ_author_name
'Sieroń, Lesław'
_publ_section_title
;
 1,2,4-Triazolium bromide
;
_journal_coeditor_code           HK2192
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o904
_journal_page_last               o905
_journal_paper_doi               10.1107/S1600536807003108
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C2 H4 N3 +, Br -'
_chemical_formula_moiety         'C2 H4 N3 +, Br -'
_chemical_formula_sum            'C2 H4 Br N3'
_chemical_formula_weight         149.98
_chemical_name_systematic
;
1,2,4-triazolium bromide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_cell_angle_alpha                90
_cell_angle_beta                 102.411(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.9158(3)
_cell_length_b                   10.3166(6)
_cell_length_c                   9.8656(6)
_cell_measurement_reflns_used    2196
_cell_measurement_temperature    291
_cell_measurement_theta_max      31.33
_cell_measurement_theta_min      2.88
_cell_volume                     488.64(5)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics
'SHELXTL and MERCURY (Macrae et al.,  2006)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2003)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291
_diffrn_detector_area_resol_mean 8.2356
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'Kuma KM-4 CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0151
_diffrn_reflns_av_sigmaI/netI    0.0104
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3233
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.89
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.255
_exptl_absorpt_correction_T_max  0.192
_exptl_absorpt_correction_T_min  0.035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2006)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.039
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             288
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.219
_refine_ls_extinction_coef       0.0307(18)
_refine_ls_extinction_expression FC^*^=KFC[1+0.001XFC²Λ³/SIN(2Θ)]^-1/4^
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_number_reflns         851
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0173
_refine_ls_R_factor_gt           0.0159
_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/[σ²(Fo²)+(0.0291P)²+0.045P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0411
_refine_ls_wR_factor_ref         0.0416
_reflns_number_gt                792
_reflns_number_total             851
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hk2192.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2212235
_cod_database_fobs_code          2212235
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Br Br 0.02978(3) 0.439699(16) 0.707333(18) 0.03174(13) Uani d 1
N N1 0.3770(4) 0.30414(16) 0.49670(17) 0.0334(4) Uani d 1
H H1 0.258(5) 0.361(3) 0.519(3) 0.058(7) Uiso d 1
N N2 0.4859(4) 0.19801(18) 0.57094(18) 0.0429(4) Uani d 1
C C3 0.6594(5) 0.1523(2) 0.5002(2) 0.0380(5) Uani d 1
H H3 0.766(5) 0.081(2) 0.526(3) 0.047(7) Uiso d 1
N N4 0.6625(3) 0.22452(15) 0.38778(18) 0.0316(4) Uani d 1
H H4 0.747(4) 0.2052(19) 0.324(2) 0.037(6) Uiso d 1
C C5 0.4829(4) 0.3200(2) 0.3866(2) 0.0334(4) Uani d 1
H H5 0.428(4) 0.387(3) 0.317(2) 0.045(6) Uiso d 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Br 0.03490(16) 0.03304(16) 0.03135(17) 0.00052(6) 0.01611(10) 0.00083(6)
N1 0.0353(8) 0.0357(9) 0.0322(9) 0.0025(7) 0.0140(7) -0.0062(7)
N2 0.0585(11) 0.0429(10) 0.0321(9) 0.0030(8) 0.0203(8) 0.0063(8)
C3 0.0465(11) 0.0336(10) 0.0351(11) 0.0083(9) 0.0115(9) 0.0006(8)
N4 0.0349(8) 0.0372(9) 0.0262(9) 0.0027(7) 0.0142(7) -0.0050(7)
C5 0.0377(10) 0.0355(10) 0.0277(10) 0.0012(8) 0.0085(8) -0.0001(9)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
N2 N1 C5 111.45(18) yes
N1 N2 C3 103.29(17) yes
C3 N4 C5 107.18(18) yes
C5 N1 H1 121.2(16) no
N2 N1 H1 127.3(16) no
C3 N4 H4 125.1(14) no
C5 N4 H4 127.2(14) no
N2 C3 N4 111.61(18) yes
N1 C5 N4 106.47(18) yes
N2 C3 H3 123.5(16) no
N4 C3 H3 124.9(16) no
N1 C5 H5 125.1(14) no
N4 C5 H5 128.4(14) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
N1 N2 1.361(3) yes
N1 C5 1.311(3) yes
N2 C3 1.301(3) yes
N4 C3 1.338(3) yes
N4 C5 1.321(3) yes
N1 H1 0.89(3) no
N4 H4 0.85(2) no
C3 H3 0.90(2) no
C5 H5 0.97(2) no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1 Br . 0.89(3) 2.51(3) 3.273(2) 145(2) yes
N4 H4 Br 4_654 0.85(2) 2.49(2) 3.268(2) 154(2) yes
C3 H3 Br 2_646 0.90(2) 2.99(2) 3.685(2) 135(2) yes
C5 H5 Br 3_566 0.97(2) 2.84(2) 3.515(2) 127(2) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 15715484
