#------------------------------------------------------------------------------
#$Date: 2025-04-05 06:40:45 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298997 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/35/7063553.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_7063553
loop_
_publ_author_name
'Kuznetsova, Agata N.'
'Leonov, Nikita E.'
'Anikin, Oleg V.'
'Klenov, Michael S.'
'Churakov, Aleksandr M.'
'Strelenko, Yurii A.'
'Novikov, Roman A.'
'Fedyanin, Ivan V.'
'Pivkina, Alla N.'
'Kon’kova, Tatiana S.'
'Sinditskii, Valery P.'
'Smirnova, Anastasia D.'
'Tartakovsky, Vladimir A.'
_publ_section_title
;
 Parent 1,4-dihydro-[1,2,3]triazolo[4,5-d][1,2,3]triazole and its
 derivatives as precursors for the design of promising high energy density
 materials
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              311
_journal_page_last               320
_journal_paper_doi               10.1039/D4NJ04427D
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C2 H2 N6'
_chemical_formula_sum            'C2 H2 N6'
_chemical_formula_weight         110.10
_chemical_name_systematic
1,4-dihydro[1,2,3]triazolo[4,5-d][1,2,3]triazole
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           'Modified TOPAS output'
_audit_update_record
;
2024-09-09 deposited with the CCDC.	2024-11-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.2851(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.59786(13)
_cell_length_b                   11.9961(4)
_cell_length_c                   4.7679(2)
_cell_measurement_temperature    298
_cell_volume                     198.505(13)
_computing_cell_refinement
;
TOPAS 4.2 (Coelho, 2003; Bruker, 2009)
;
_computing_data_collection
;
Bruker XRD Commander 2.6 (Bruker, 2007)
;
_computing_data_reduction
;
TOPAS 4.2 (Coelho, 2003; Bruker, 2009)
;
_computing_publication_material
;
PLATON (Spek, 2003)
;
_computing_structure_refinement
;
TOPAS 5 (Coelho, 2003; Bruker, 2009)
;
_computing_structure_solution
;
FOX 2022.1 (Favre-Nicolin, Cerny, 2002)
;
_diffrn_ambient_temperature      298
_diffrn_detector
;
1D linear
;
_diffrn_detector_type
;
Bruker LynxEye compound silicon strip 1D linear detector 
;
_diffrn_measurement_device_type
;
Bruker D8 Advance Vario
;
_diffrn_radiation_monochromator
;
Ge 111
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a~1~
_diffrn_radiation_wavelength     1.540596
_diffrn_source
;
sealed X-ray tube
;
_diffrn_source_target            Cu
_exptl_absorpt_coefficient_mu    1.225
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
International Tables Vol C Tables 2.3.1.20
 A(Th) = (t/cos(Th)) exp(-s/cos(Th))
refined coefficients are
 s =  34.1
 t =  0.2
;
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_density_meas      1.84
_exptl_crystal_density_meas_temp 298
_exptl_crystal_density_method    'Micromeritics AccuPyc II 1340 gas pycnometer'
_exptl_crystal_description       powder
_exptl_crystal_F_000             112
_pd_char_colour                  white
_pd_char_particle_morphology     round
_pd_meas_2theta_range_inc        0.009220
_pd_meas_2theta_range_max        90.442496
_pd_meas_2theta_range_min        6.200000
_pd_meas_number_of_points        9138
_pd_meas_scan_method             cont
_pd_proc_2theta_range_inc        0.009220
_pd_proc_2theta_range_max        90.442496
_pd_proc_2theta_range_min        6.200000
_pd_proc_ls_background_function
;
18th order Chebyshev polynomial 
;
_pd_proc_ls_pref_orient_corr
;

4th order hkl dependent symmetrized spherical harmonics series (Jarvinen 1993).

The coefficients used were:

y00   1.000
y20  -0.076(30) 
y22m  0.445(85) 
y22p -0.051(11) 
y40  -0.028(14) 
y42m  0.105(13) 
y42  -0.180(15) 
y44m  0.048(14) 
y44p  0.071(41) 
;
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.02837
_pd_proc_ls_prof_wR_expected     0.01142
_pd_proc_ls_prof_wR_factor       0.04113
_pd_proc_wavelength              1.540596
_pd_spec_mounting
; 
powder packed between two mylar films
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   flat_sheet
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   3.602
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    0
_refine_ls_number_parameters     74
_refine_ls_number_restraints     15
_refine_ls_R_I_factor            0.00889
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     1/Yi
_refine_ls_weighting_scheme      calc
_cod_data_source_file            d4nj04427d2.cif
_cod_data_source_block           kanov5
_cod_depositor_comments
'Adding full bibliography for 7063553--7063561.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7063553
_publ_contact_name               'Fedyanin, Ivan V.'
_publ_contact_email              octy@xrlab.ineos.ac.ru
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N Uiso 0.6407(8) 0.12130(14) 0.6671(4) 1.000 0.020(2) . . . .
N2 N Uiso 0.4211(7) 0.16895(16) 0.4145(4) 1.000 0.022(2) . . . .
N3 N Uiso 0.2526(6) 0.09069(13) 0.2297(4) 1.000 0.020(2) . . . .
C3A C Uiso 0.6219(6) 0.0087(2) 0.6356(3) 1.000 0.013(2) . . . .
H1 H Uiso 0.7887 0.17509 0.8224 1.000 0.026 . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 ' 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'
N N 0.0311 0.0180 ' 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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 N1 C3A 108.38(17) . . . yes
N1 N2 N3 110.17(17) . . . yes
N2 N3 C3A 105.59(17) . . 3_656 yes
N2 N1 H1 116.19 . . . no
C3A N1 H1 135.3 . . . no
N3 C3A C3A 111.0(2) 3_656 . 3_656 yes
N1 C3A N3 144.19(17) . . 3_656 yes
N1 C3A C3A 104.83(19) . . 3_656 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 N2 1.378(3) . . yes
N1 C3A 1.359(3) . . yes
N2 N3 1.321(3) . . yes
N3 C3A 1.373(3) . 3_656 yes
N1 H1 1.020 . . no
C3A C3A 1.374(2) . 3_656 no
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
_geom_hbond_publ_flag
N1 H1 N3 1.020 2.424 3.011(3) 115 1_656 yes
N1 H1 N2 1.020 1.952 2.848(3) 145 4_555 yes
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
C3A N1 N2 N3 2.5(3) . . . . no
N2 N1 C3A N3 179.3(3) . . . 3_656 no
N2 N1 C3A C3A -1.9(3) . . . 3_656 no
N1 N2 N3 C3A -2.0(3) . . . 3_656 no
N2 N3 C3A C3A 0.8(3) . . 3_656 . no
N2 N3 C3A N1 -178.1(3) . . 3_656 3_656 no
N1 C3A C3A N3 0.7(3) . . 3_656 . no
N1 C3A C3A N1 -180.0(2) . . 3_656 3_656 no
N3 C3A C3A N3 180.00(19) 3_656 . 3_656 . no
loop_
_pd_meas_angle_2theta
_pd_meas_counts_total
6.19999981 21936
6.20921974 21666
6.21843967 21474
6.2276596 21715
6.23687953 21895
6.24609946 21929
6.25531939 21753
6.26453932 21622
6.27375925 22037
6.28297918 21937
6.29219911 21491
6.30141904 21451
6.31063896 21580
6.31985889 21584
6.32907882 21698
6.33829875 21491
6.34751868 21590
6.35673861 21436
6.36595854 21624
6.37517847 21311
6.3843984 21329
6.39361833 21231
6.40283826 21507
6.41205819 21304
6.42127812 21290
6.43049805 21162
6.43971798 21339
6.44893791 21297
6.45815784 21456
6.46737777 20993
6.4765977 21063
6.48581763 21178
6.49503756 21240
6.50425749 21130
6.51347742 20977
6.52269734 21050
6.53191727 20701
6.5411372 20981
6.55035713 20919
6.55957706 20861
6.56879699 20967
6.57801692 21007
6.58723685 20661
6.59645678 20921
6.60567671 20853
6.61489664 20592
6.62411657 20858
6.6333365 20892
6.64255643 21025
6.65177636 20540
6.66099629 20760
6.67021622 20398
6.67943615 20806
6.68865608 20575
6.69787601 20589
6.70709594 20825
6.71631587 20468
6.7255358 20492
6.73475573 20608
6.74397565 20507
6.75319558 20111
6.76241551 20443
6.77163544 20392
6.78085537 20264
6.7900753 20233
6.79929523 20474
6.80851516 20220
6.81773509 20149
6.82695502 20453
6.83617495 20183
6.84539488 20088
6.85461481 20234
6.86383474 20012
6.87305467 20167
6.8822746 20083
6.89149453 20240
6.90071446 20050
6.90993439 20243
6.91915432 20024
6.92837425 19688
6.93759418 20127
6.94681411 20068
6.95603403 19887
6.96525396 19811
6.97447389 19782
6.98369382 19646
6.99291375 19960
7.00213368 19819
7.01135361 19695
7.02057354 19736
7.02979347 20131
7.0390134 19991
7.04823333 19581
7.05745326 19542
7.06667319 19891
7.07589312 19744
7.08511305 19887
7.09433298 19616
7.10355291 19939
7.11277284 19544
7.12199277 19657
7.1312127 19522
7.14043263 19717
7.14965256 19579
7.15887249 19554
7.16809241 19468
7.17731234 19567
7.18653227 19452
7.1957522 19451
7.20497213 19411
7.21419206 19493
7.22341199 19348
7.23263192 19296
7.24185185 19294
7.25107178 19447
7.26029171 19352
7.26951164 19192
7.27873157 19111
7.2879515 19067
7.29717143 19305
7.30639136 19289
7.31561129 18983
7.32483122 18937
7.33405115 18949
7.34327108 19036
7.35249101 19423
7.36171094 19093
7.37093087 19036
7.3801508 19057
7.38937072 19186
7.39859065 19119
7.40781058 18919
7.41703051 18808
7.42625044 18790
7.43547037 19073
7.4446903 18982
7.45391023 18890
7.46313016 18905
7.47235009 18736
7.48157002 18577
7.49078995 18859
7.50000988 18630
7.50922981 18731
7.51844974 18741
7.52766967 18709
7.5368896 18773
7.54610953 18735
7.55532946 18639
7.56454939 18840
7.57376932 18484
7.58298925 18834
7.59220918 18552
7.6014291 18596
7.61064903 18522
7.61986896 18499
7.62908889 18572
7.63830882 18391
7.64752875 18672
7.65674868 18189
7.66596861 18545
7.67518854 18319
7.68440847 18182
7.6936284 18402
7.70284833 18391
7.71206826 18475
7.72128819 18261
7.73050812 18257
7.73972805 18333
7.74894798 18146
7.75816791 18439
7.76738784 18486
7.77660777 18268
7.7858277 18381
7.79504763 18329
7.80426756 18318
7.81348748 18394
7.82270741 18111
7.83192734 18484
7.84114727 18112
7.8503672 17996
7.85958713 17933
7.86880706 18220
7.87802699 18061
7.88724692 18331
7.89646685 17962
7.90568678 18041
7.91490671 17793
7.92412664 18023
7.93334657 18073
7.9425665 17976
7.95178643 17782
7.96100636 17736
7.97022629 17819
7.97944622 17872
7.98866615 18143
7.99788608 17753
8.00710601 17956
8.01632594 17660
8.02554587 17786
8.03476579 17685
8.04398572 17692
8.05320565 17661
8.06242558 17662
8.07164551 17883
8.08086544 17607
8.09008537 17646
8.0993053 17483
8.10852523 17874
8.11774516 17610
8.12696509 17772
8.13618502 17713
8.14540495 17585
8.15462488 17378
8.16384481 17352
8.17306474 17484
8.18228467 17478
8.1915046 17670
8.20072453 17472
8.20994446 17392
8.21916439 17269
8.22838432 17431
8.23760425 17549
8.24682417 17371
8.2560441 17306
8.26526403 17492
8.27448396 17365
8.28370389 17441
8.29292382 17341
8.30214375 17589
8.31136368 17283
8.32058361 17343
8.32980354 17421
8.33902347 17205
8.3482434 17194
8.35746333 17244
8.36668326 17513
8.37590319 17085
8.38512312 17060
8.39434305 17117
8.40356298 17169
8.41278291 16962
8.42200284 17153
8.43122277 16911
8.4404427 17199
8.44966263 17051
8.45888255 17065
8.46810248 16972
8.47732241 17306
8.48654234 17169
8.49576227 16697
8.5049822 17122
8.51420213 17024
8.52342206 16851
8.53264199 16961
8.54186192 17057
8.55108185 16813
8.56030178 16893
8.56952171 16763
8.57874164 16635
8.58796157 16765
8.5971815 17167
8.60640143 16894
8.61562136 16769
8.62484129 16705
8.63406122 16702
8.64328115 16578
8.65250108 16839
8.66172101 16736
8.67094094 16908
8.68016086 16787
8.68938079 16565
8.69860072 16713
8.70782065 16694
8.71704058 16735
8.72626051 16728
8.73548044 16626
8.74470037 16604
8.7539203 16596
8.76314023 16648
8.77236016 16581
8.78158009 16477
8.79080002 16233
8.80001995 16577
8.80923988 16687
8.81845981 16683
8.82767974 16396
8.83689967 16522
8.8461196 16596
8.85533953 16445
8.86455946 16620
8.87377939 16371
8.88299932 16471
8.89221924 16816
8.90143917 16481
8.9106591 16613
8.91987903 16433
8.92909896 16140
8.93831889 16230
8.94753882 16137
8.95675875 16156
8.96597868 16240
8.97519861 16140
8.98441854 16068
8.99363847 16416
9.0028584 16133
9.01207833 16231
9.02129826 16393
9.03051819 16102
9.03973812 16311
9.04895805 16155
9.05817798 16298
9.06739791 15997
9.07661784 16148
9.08583777 16212
9.0950577 16062
9.10427762 16096
9.11349755 16164
9.12271748 16088
9.13193741 16030
9.14115734 16289
9.15037727 15605
9.1595972 16007
9.16881713 15708
9.17803706 15988
9.18725699 15874
9.19647692 15879
9.20569685 15770
9.21491678 15944
9.22413671 15931
9.23335664 15955
9.24257657 15820
9.2517965 15922
9.26101643 15543
9.27023636 15949
9.27945629 15736
9.28867622 15778
9.29789615 15883
9.30711608 15737
9.316336 15695
9.32555593 15726
9.33477586 15882
9.34399579 15700
9.35321572 15668
9.36243565 15645
9.37165558 15786
9.38087551 15547
9.39009544 15539
9.39931537 15467
9.4085353 15581
9.41775523 15620
9.42697516 15573
9.43619509 15785
9.44541502 15495
9.45463495 15670
9.46385488 15596
9.47307481 15580
9.48229474 15520
9.49151467 15554
9.5007346 15103
9.50995453 15558
9.51917446 15405
9.52839439 15432
9.53761431 15394
9.54683424 15502
9.55605417 15348
9.5652741 15449
9.57449403 15446
9.58371396 15580
9.59293389 15328
9.60215382 15329
9.61137375 15279
9.62059368 15379
9.62981361 15392
9.63903354 15101
9.64825347 15468
9.6574734 15255
9.66669333 15384
9.67591326 15385
9.68513319 15313
9.69435312 15127
9.70357305 15528
9.71279298 15317
9.72201291 15155
9.73123284 15278
9.74045277 15142
9.74967269 15304
9.75889262 15277
9.76811255 15421
9.77733248 15026
9.78655241 15196
9.79577234 14904
9.80499227 14945
9.8142122 14896
9.82343213 15123
9.83265206 15183
9.84187199 15066
9.85109192 15357
9.86031185 14749
9.86953178 14997
9.87875171 15156
9.88797164 14922
9.89719157 14892
9.9064115 15079
9.91563143 14840
9.92485136 14965
9.93407129 15003
9.94329122 14778
9.95251115 14887
9.96173107 14918
9.970951 14765
9.98017093 14675
9.98939086 14740
9.99861079 14693
10.0078307 14876
10.0170507 14448
10.0262706 14656
10.0354905 14647
10.0447104 14822
10.0539304 14703
10.0631503 14752
10.0723702 14791
10.0815902 14849
10.0908101 14696
10.10003 14614
10.1092499 14695
10.1184699 14684
10.1276898 14844
10.1369097 14884
10.1461297 14669
10.1553496 14771
10.1645695 14419
10.1737895 14524
10.1830094 14814
10.1922293 14429
10.2014492 14787
10.2106692 14668
10.2198891 14587
10.229109 14435
10.238329 14524
10.2475489 14688
10.2567688 14546
10.2659888 14491
10.2752087 14723
10.2844286 14537
10.2936485 14532
10.3028685 14524
10.3120884 14521
10.3213083 14362
10.3305283 14330
10.3397482 14626
10.3489681 14273
10.358188 14547
10.367408 14532
10.3766279 14237
10.3858478 14305
10.3950678 14437
10.4042877 14187
10.4135076 14505
10.4227276 14396
10.4319475 14019
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