#------------------------------------------------------------------------------
#$Date: 2022-07-23 03:08:42 +0300 (Sat, 23 Jul 2022) $
#$Revision: 276835 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/07/7710726.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_7710726
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 H4 N6'
_chemical_formula_sum            'C H4 N6'
_chemical_formula_weight         100.10
_chemical_name_common            2,5-diaminotetrazole
_chemical_name_systematic        2,5-diaminotetrazole
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date
;
'Fri Mar 22 12:27:03 2013'
;
_audit_creation_method
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_audit_update_record
;
2022-05-11 deposited with the CCDC.	2022-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                105.732(12)
_cell_angle_beta                 107.197(15)
_cell_angle_gamma                99.007(14)
_cell_formula_units_Z            2
_cell_length_a                   5.2519(10)
_cell_length_b                   6.5141(9)
_cell_length_c                   6.8045(10)
_cell_measurement_reflns_used    737
_cell_measurement_temperature    173
_cell_measurement_theta_max      31.8030
_cell_measurement_theta_min      4.3320
_cell_volume                     206.84(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics
;
'ORTEP (M. N. Burnett, C. K. Johnson, ORTEP-III: Oak Ridge Thermal Ellipsoid
# Plot Program for Crystal Structure Illustrations, Oak Ridge National
# Laboratory Report ORNL-6895, 1996). Windows version (L. J. Farrugia, Univ.
# Glasgow) used --- SCHAKAL (E. Keller, University of  Freiburg (Breisgau),
# Germany, 1995)'
;
_computing_publication_material
;PLATON (A. L. Spek, Acta Crystallogr, Sect. A, 1990, 46, C34, 1995 version).
# --- T.B.Cohen, Pure Appl. Chem. 1996,68,2339-2359 (atomic masses).
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 15.9809
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0131027000
_diffrn_orient_matrix_UB_12      0.0517800000
_diffrn_orient_matrix_UB_13      -0.0770222000
_diffrn_orient_matrix_UB_21      -0.0494816000
_diffrn_orient_matrix_UB_22      -0.1044719000
_diffrn_orient_matrix_UB_23      -0.0839733000
_diffrn_orient_matrix_UB_31      -0.1370628000
_diffrn_orient_matrix_UB_32      0.0104935000
_diffrn_orient_matrix_UB_33      -0.0210383000
_diffrn_radiation_collimation    0.5
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2037
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         4.20
_diffrn_source_current           40
_diffrn_source_type              'Spellman generator'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.127
_exptl_absorpt_correction_T_max  0.9886
_exptl_absorpt_correction_T_min  0.9509
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             104
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         801
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0417
_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/[σ²(Fo²)+(0.0639P)²+0.0698P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1143
_reflns_number_gt                676
_reflns_number_total             801
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2dt01480g2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        206.84(6)
_cod_original_sg_symbol_Hall     -P1
_cod_database_code               7710726
_shelx_res_file
;
TITL v1 in P-1
    shelx.res
    created by SHELXL-2018/3 at 09:25:54 on 11-May-2022
CELL  0.71073   5.2519   6.5141   6.8045  105.732  107.197   99.007
ZERR     2.00   0.0010   0.0009   0.0010    0.012    0.015    0.014
LATT   1
SFAC  C    N    H
UNIT  2 12 8
MERG   2
OMIT    -2.00  52.00
OMIT     3  -6   2
OMIT    -1   0   1
EQIV $1  -x+2, -y, -z+2
EQIV $2  x-1, y, z
EQIV $3  x, y-1, z ]
EQIV $4  -x, -y, -z+1
HTAB N5 N4_$1
HTAB N6 N4_$2
HTAB N6 N3_$2
HTAB N5 N6_$3
HTAB N5 N3_$3
HTAB N6 N1_$4
FMAP   2
PLAN   20
SIZE     0.090   0.400   0.400
ACTA
BOND   $H
CONF
L.S.   5
WGHT    0.063900    0.069800
FVAR       0.49704
N1    2    0.340958    0.005175    0.688425    11.00000    0.01810    0.01564 =
         0.01836    0.00360    0.00473    0.00065
N2    2    0.399945    0.224516    0.732814    11.00000    0.01443    0.01688 =
         0.01727    0.00429    0.00442    0.00061
N3    2    0.659644    0.328901    0.846912    11.00000    0.01470    0.02151 =
         0.01988    0.00448    0.00333    0.00005
N4    2    0.787773    0.174269    0.882582    11.00000    0.01849    0.01942 =
         0.02209    0.00716    0.00479    0.00343
N5    2    0.645332   -0.219066    0.773259    11.00000    0.02052    0.01675 =
         0.02374    0.00638    0.00361    0.00291
N6    2    0.209254    0.340589    0.668046    11.00000    0.01694    0.02301 =
         0.02057    0.00563    0.00512    0.00424
C1    1    0.591755   -0.020761    0.782988    11.00000    0.01775    0.01805 =
         0.01204    0.00324    0.00521    0.00181
H5B   3    0.805315   -0.235808    0.872648    11.00000    0.03313
H6B   3    0.107979    0.339479    0.741281    11.00000    0.03156
H5A   3    0.497269   -0.337846    0.733686    11.00000    0.03770
H6A   3    0.107032    0.265317    0.532781    11.00000    0.03721
HKLF    4




REM  v1 in P-1
REM wR2 = 0.1143, GooF = S = 1.074, Restrained GooF = 1.074 for all data
REM R1 = 0.0417 for 676 Fo > 4sig(Fo) and 0.0490 for all 801 data
REM 80 parameters refined using 0 restraints

END

WGHT      0.0639      0.0696

REM Highest difference peak  0.371,  deepest hole -0.217,  1-sigma level  0.055
Q1    1   0.3245 -0.3423  0.6690  11.00000  0.05    0.37
Q2    1   0.6914  0.4966  0.8253  11.00000  0.05    0.29
Q3    1   0.4164  0.4631  0.7199  11.00000  0.05    0.28
Q4    1   0.6418 -0.2235  0.5991  11.00000  0.05    0.21
Q5    1   0.6801  0.0476  0.8324  11.00000  0.05    0.21
Q6    1   0.2031 -0.1595  0.6014  11.00000  0.05    0.18
Q7    1   0.7878 -0.3373  0.8392  11.00000  0.05    0.18
Q8    1   0.6113 -0.1093  0.7807  11.00000  0.05    0.17
Q9    1   0.4145  0.0027  0.8817  11.00000  0.05    0.16
Q10   1   0.5000  0.0000  1.0000  10.50000  0.05    0.16
Q11   1   0.6285 -0.2007  0.9192  11.00000  0.05    0.16
Q12   1   0.3793  0.2254  0.8897  11.00000  0.05    0.15
Q13   1   0.4545 -0.0022  0.9388  11.00000  0.05    0.15
Q14   1   0.5750  0.3023  0.7812  11.00000  0.05    0.14
Q15   1   0.4665 -0.0147  0.7407  11.00000  0.05    0.13
Q16   1   0.1760 -0.2023  0.6800  11.00000  0.05    0.13
Q17   1   0.8501  0.1751  1.0125  11.00000  0.05    0.13
Q18   1   0.3092 -0.0629  0.5317  11.00000  0.05    0.12
Q19   1   0.5936 -0.2630  0.7675  11.00000  0.05    0.12
Q20   1   0.7661  0.2137  0.6716  11.00000  0.05    0.12
;
_shelx_res_checksum              22250
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.3410(3) 0.0052(2) 0.6884(2) 0.0187(4) Uani 1 1 d . . .
N2 N 0.3999(3) 0.2245(2) 0.7328(2) 0.0172(4) Uani 1 1 d . . .
N3 N 0.6596(3) 0.3289(3) 0.8469(2) 0.0205(4) Uani 1 1 d . . .
N4 N 0.7878(3) 0.1743(3) 0.8826(2) 0.0207(4) Uani 1 1 d . . .
N5 N 0.6453(4) -0.2191(3) 0.7733(3) 0.0217(4) Uani 1 1 d . . .
N6 N 0.2093(3) 0.3406(3) 0.6680(3) 0.0210(4) Uani 1 1 d . . .
C1 C 0.5918(4) -0.0208(3) 0.7830(3) 0.0167(4) Uani 1 1 d . . .
H5B H 0.805(5) -0.236(4) 0.873(4) 0.033(6) Uiso 1 1 d . . .
H6B H 0.108(5) 0.339(4) 0.741(4) 0.032(6) Uiso 1 1 d . . .
H5A H 0.497(6) -0.338(4) 0.734(4) 0.038(7) Uiso 1 1 d . . .
H6A H 0.107(5) 0.265(4) 0.533(4) 0.037(6) Uiso 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
N1 0.0181(8) 0.0156(8) 0.0184(7) 0.0036(6) 0.0047(6) 0.0006(6)
N2 0.0144(8) 0.0169(8) 0.0173(8) 0.0043(6) 0.0044(6) 0.0006(6)
N3 0.0147(8) 0.0215(8) 0.0199(8) 0.0045(6) 0.0033(6) 0.0001(6)
N4 0.0185(8) 0.0194(8) 0.0221(8) 0.0072(6) 0.0048(6) 0.0034(7)
N5 0.0205(9) 0.0168(9) 0.0237(8) 0.0064(7) 0.0036(7) 0.0029(7)
N6 0.0169(8) 0.0230(9) 0.0206(9) 0.0056(7) 0.0051(7) 0.0042(7)
C1 0.0177(9) 0.0180(9) 0.0120(8) 0.0032(7) 0.0052(7) 0.0018(7)
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'
N N 0.0061 0.0033 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?
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 100.79(15) . . ?
N3 N2 N1 114.89(15) . . ?
N3 N2 N6 120.31(15) . . ?
N1 N2 N6 124.81(15) . . ?
N2 N3 N4 105.92(15) . . ?
N3 N4 C1 106.08(15) . . ?
C1 N5 H5B 123.0(15) . . ?
C1 N5 H5A 117.4(15) . . ?
H5B N5 H5A 110(2) . . ?
N2 N6 H6B 107.4(15) . . ?
N2 N6 H6A 106.7(16) . . ?
H6B N6 H6A 107(2) . . ?
N1 C1 N5 123.93(17) . . ?
N1 C1 N4 112.30(17) . . ?
N5 C1 N4 123.73(17) . . ?
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 1.342(2) . ?
N1 C1 1.343(2) . ?
N2 N3 1.312(2) . ?
N2 N6 1.388(2) . ?
N3 N4 1.332(2) . ?
N4 C1 1.358(2) . ?
N5 C1 1.353(2) . ?
N5 H5B 0.95(3) . ?
N5 H5A 0.92(3) . ?
N6 H6B 0.83(2) . ?
N6 H6A 0.87(3) . ?
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
N5 H5B N4 0.95(3) 2.18(3) 3.109(2) 164(2) 2_757
N6 H6B N4 0.83(2) 2.42(3) 3.197(2) 156(2) 1_455
N6 H6B N3 0.83(2) 2.65(3) 3.446(2) 160(2) 1_455
N5 H5A N6 0.92(3) 2.23(3) 3.138(2) 168(2) 1_545
N5 H5A N3 0.92(3) 2.67(2) 3.126(2) 111.3(17) 1_545
N6 H6A N1 0.87(3) 2.46(3) 3.188(2) 141(2) 2_556
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 -1.04(18) . . . . ?
C1 N1 N2 N6 179.23(15) . . . . ?
N1 N2 N3 N4 0.34(19) . . . . ?
N6 N2 N3 N4 -179.91(14) . . . . ?
N2 N3 N4 C1 0.53(17) . . . . ?
N2 N1 C1 N5 -176.29(16) . . . . ?
N2 N1 C1 N4 1.36(18) . . . . ?
N3 N4 C1 N1 -1.25(19) . . . . ?
N3 N4 C1 N5 176.41(16) . . . . ?
