#------------------------------------------------------------------------------
#$Date: 2022-07-23 03:08:42 +0300 (Sat, 23 Jul 2022) $
#$Revision: 276835 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/07/7710729.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7710729
loop_
_publ_author_name
'Bauer, Josh'
'Benz, Maximilian'
'Klapötke, Thomas M'
'Stierstorfer, Jörg'
_publ_section_title
;
 Chemistry of 2,5-diaminotetrazole.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d2dt01480g
_journal_year                    2022
_chemical_formula_moiety         '	C H5 N6, Cl O4'
_chemical_formula_sum            'C H5 Cl N6 O4'
_chemical_formula_weight         200.56
_chemical_name_common            '2,5-diaminotetrazolium perchlorate'
_chemical_name_systematic
;
2,5-diaminotetrazolium perchlorate
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_date
;
'Wed Nov 30 15:22:56 2016'
;
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2022-05-11 deposited with the CCDC.	2022-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.776(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.1662(4)
_cell_length_b                   7.1311(4)
_cell_length_c                   13.7130(7)
_cell_measurement_reflns_used    1408
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.4690
_cell_measurement_theta_min      5.1110
_cell_volume                     699.25(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9809
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -1.00  103.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       32.0000   79.0000    0.0000 104

#__ type_ start__ end____ width___ exp.time_
  2 omega   -1.00  103.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       32.0000   79.0000  120.0000 104

#__ type_ start__ end____ width___ exp.time_
  3 omega  -65.00   39.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -32.0000   80.0000  250.0000 104

;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0650854000
_diffrn_orient_matrix_UB_12      -0.0644060000
_diffrn_orient_matrix_UB_13      0.0223485000
_diffrn_orient_matrix_UB_21      0.0748096000
_diffrn_orient_matrix_UB_22      0.0560882000
_diffrn_orient_matrix_UB_23      -0.0147649000
_diffrn_orient_matrix_UB_31      -0.0001373000
_diffrn_orient_matrix_UB_32      0.0510502000
_diffrn_orient_matrix_UB_33      0.0443849000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0522
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3629
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         26.495
_diffrn_reflns_theta_min         4.128
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.538
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97005
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear white'
_exptl_crystal_density_diffrn    1.905
_exptl_crystal_description       block
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         1431
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0333
_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/[σ²(Fo²)+(0.0432P)²+0.3300P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0818
_refine_ls_wR_factor_ref         0.0870
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1222
_reflns_number_total             1431
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01480g2.cif
_cod_data_source_block           lx578
_cod_database_code               7710729
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.822
_shelx_estimated_absorpt_t_max   0.877
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.0959(2) 0.7803(2) 0.02215(12) 0.0189(4) Uani 1 1 d . . . . .
N2 N 0.1652(2) 0.6197(2) 0.05865(11) 0.0168(4) Uani 1 1 d . . . . .
N3 N 0.3119(2) 0.5537(2) 0.02203(13) 0.0225(4) Uani 1 1 d . . . . .
N4 N 0.3454(3) 0.6851(3) -0.04490(13) 0.0239(4) Uani 1 1 d . . . . .
N5 N 0.0700(3) 0.5198(3) 0.12499(13) 0.0209(4) Uani 1 1 d . . . . .
N6 N 0.2066(3) 0.9691(3) -0.10336(16) 0.0300(5) Uani 1 1 d . . . . .
C1 C 0.2164(3) 0.8215(3) -0.04563(14) 0.0200(4) Uani 1 1 d . . . . .
Cl1 Cl 0.31858(7) 0.06245(6) 0.22489(3) 0.01904(17) Uani 1 1 d . . . . .
O1 O 0.3543(3) 0.1075(3) 0.12569(12) 0.0442(5) Uani 1 1 d . . . . .
O2 O 0.2082(2) -0.1043(2) 0.22897(11) 0.0292(4) Uani 1 1 d . . . . .
O3 O 0.4924(2) 0.0360(3) 0.27895(15) 0.0473(5) Uani 1 1 d . . . . .
O4 O 0.2174(2) 0.2159(2) 0.26410(14) 0.0393(5) Uani 1 1 d . . . . .
H5B H 0.150(4) 0.442(3) 0.1539(18) 0.024(6) Uiso 1 1 d . . . . .
H4 H 0.437(4) 0.679(4) -0.075(2) 0.037(8) Uiso 1 1 d . . . . .
H5A H 0.027(3) 0.592(4) 0.1639(17) 0.024(6) Uiso 1 1 d . . . . .
H6B H 0.287(4) 0.990(4) -0.136(2) 0.040(8) Uiso 1 1 d . . . . .
H6A H 0.126(4) 1.051(4) -0.092(2) 0.036(7) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 N1 C1 101.98(15) . . ?
N3 N2 N1 117.55(16) . . ?
N3 N2 N5 121.66(16) . . ?
N1 N2 N5 120.39(16) . . ?
N2 N3 N4 101.48(15) . . ?
C1 N4 N3 110.89(17) . . ?
C1 N4 H4 129(2) . . ?
N3 N4 H4 120(2) . . ?
N2 N5 H5B 107.1(16) . . ?
N2 N5 H5A 109.5(17) . . ?
H5B N5 H5A 112(2) . . ?
C1 N6 H6B 119(2) . . ?
C1 N6 H6A 117.2(18) . . ?
H6B N6 H6A 121(3) . . ?
N6 C1 N4 126.4(2) . . ?
N6 C1 N1 125.49(19) . . ?
N4 C1 N1 108.09(17) . . ?
O3 Cl1 O2 109.73(10) . . ?
O3 Cl1 O4 110.66(12) . . ?
O2 Cl1 O4 108.94(10) . . ?
O3 Cl1 O1 108.61(12) . . ?
O2 Cl1 O1 110.85(10) . . ?
O4 Cl1 O1 108.04(11) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 N2 1.333(2) . ?
N1 C1 1.342(2) . ?
N2 N3 1.284(2) . ?
N2 N5 1.372(2) . ?
N3 N4 1.344(2) . ?
N4 C1 1.342(3) . ?
N4 H4 0.80(3) . ?
N5 H5B 0.87(3) . ?
N5 H5A 0.82(2) . ?
N6 C1 1.316(3) . ?
N6 H6B 0.76(3) . ?
N6 H6A 0.84(3) . ?
Cl1 O3 1.4197(18) . ?
Cl1 O2 1.4311(15) . ?
Cl1 O4 1.4368(16) . ?
Cl1 O1 1.4370(16) . ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
? ? ? ? ? ? ? ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 N2 N3 -0.7(2) . . . . ?
C1 N1 N2 N5 -173.60(17) . . . . ?
N1 N2 N3 N4 0.9(2) . . . . ?
N5 N2 N3 N4 173.64(17) . . . . ?
N2 N3 N4 C1 -0.7(2) . . . . ?
N3 N4 C1 N6 -178.8(2) . . . . ?
N3 N4 C1 N1 0.3(2) . . . . ?
N2 N1 C1 N6 179.3(2) . . . . ?
N2 N1 C1 N4 0.2(2) . . . . ?
