#------------------------------------------------------------------------------
#$Date: 2025-08-21 22:04:39 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301851 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/29/7052928.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_7052928
loop_
_publ_author_name
'Li, Fang'
'Cong, Xiaomin'
'Du, Zhiming'
'He, Chunlin'
'Zhao, Linshuang'
'Meng, Lingqiao'
_publ_section_title
;
 1,1′-Diamino-5,5′-azotetrazole: a nitrogen rich compound
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1953
_journal_paper_doi               10.1039/c2nj40109f
_journal_volume                  36
_journal_year                    2012
_chemical_formula_sum            'C4 H8 N6'
_chemical_formula_weight         140.16
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.629(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.533(3)
_cell_length_b                   7.408(2)
_cell_length_c                   12.029(4)
_cell_measurement_reflns_used    2060
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      29.101
_cell_measurement_theta_min      2.722
_cell_volume                     666.8(4)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  AFC10/Saturn724+
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5681
_diffrn_reflns_theta_full        29.13
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         3.24
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Chip
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1768
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0433
_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)+(0.0251P)²+0.3060P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0878
_reflns_number_gt                1363
_reflns_number_total             1768
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2nj40109f.txt
_cod_data_source_block           bo1171
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7052928
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
N1 N 0.09268(15) 0.80172(15) 0.55523(9) 0.0223(3) Uani 1 1 d .
N2 N 0.15237(16) 0.65284(16) 0.61546(9) 0.0238(3) Uani 1 1 d .
N3 N 0.21745(16) 0.53219(16) 0.55473(9) 0.0228(3) Uani 1 1 d .
N4 N 0.20051(14) 0.60339(15) 0.44801(9) 0.0186(2) Uani 1 1 d .
N5 N 0.25203(15) 0.53503(15) 0.34926(9) 0.0211(2) Uani 1 1 d .
N6 N 0.08645(19) 0.87443(18) 0.36194(10) 0.0298(3) Uani 1 1 d .
C1 C 0.12307(17) 0.76765(17) 0.45031(11) 0.0196(3) Uani 1 1 d .
C2 C 0.33227(17) 0.38261(18) 0.34756(11) 0.0215(3) Uani 1 1 d .
C3 C 0.3804(2) 0.3288(2) 0.23514(12) 0.0315(4) Uani 1 1 d .
H3A H 0.3416 0.4229 0.1804 0.038 Uiso 1 1 calc R
H3B H 0.3211 0.2148 0.2123 0.038 Uiso 1 1 calc R
H3C H 0.5102 0.3134 0.2390 0.038 Uiso 1 1 calc R
C4 C 0.3806(2) 0.25415(19) 0.44202(12) 0.0281(3) Uani 1 1 d .
H4A H 0.4437 0.3193 0.5056 0.034 Uiso 1 1 calc R
H4B H 0.4582 0.1591 0.4179 0.034 Uiso 1 1 calc R
H4C H 0.2716 0.1997 0.4645 0.034 Uiso 1 1 calc R
H6A H 0.029(2) 0.977(2) 0.3731(14) 0.038(5) Uiso 1 1 d .
H6B H 0.115(2) 0.842(2) 0.2950(15) 0.036(5) 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 0.0281(6) 0.0234(6) 0.0160(5) -0.0018(4) 0.0046(4) 0.0019(5)
N2 0.0300(6) 0.0240(6) 0.0179(5) -0.0011(4) 0.0053(5) 0.0010(5)
N3 0.0304(6) 0.0241(6) 0.0144(5) 0.0014(4) 0.0053(4) 0.0002(5)
N4 0.0230(6) 0.0197(5) 0.0136(5) -0.0012(4) 0.0042(4) 0.0004(4)
N5 0.0262(6) 0.0229(6) 0.0151(5) -0.0034(4) 0.0056(4) 0.0010(5)
N6 0.0483(8) 0.0264(7) 0.0158(6) 0.0007(5) 0.0083(5) 0.0148(6)
C1 0.0218(6) 0.0201(6) 0.0172(6) -0.0034(5) 0.0035(5) -0.0007(5)
C2 0.0204(6) 0.0230(7) 0.0215(7) -0.0042(5) 0.0038(5) -0.0019(6)
C3 0.0368(8) 0.0335(8) 0.0249(7) -0.0085(6) 0.0069(6) 0.0073(7)
C4 0.0330(8) 0.0229(7) 0.0293(8) 0.0000(6) 0.0070(6) 0.0058(6)
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'
H H 0.0000 0.0000 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C1 N1 N2 105.50(11)
N3 N2 N1 112.53(11)
N2 N3 N4 105.20(11)
C1 N4 N3 108.60(10)
C1 N4 N5 120.70(11)
N3 N4 N5 130.69(11)
C2 N5 N4 120.94(11)
C1 N6 H6A 116.5(11)
C1 N6 H6B 120.7(11)
H6A N6 H6B 122.7(15)
N6 C1 N1 127.06(13)
N6 C1 N4 124.77(12)
N1 C1 N4 108.17(11)
N5 C2 C3 114.43(12)
N5 C2 C4 128.51(12)
C3 C2 C4 117.06(12)
C2 C3 H3A 109.5
C2 C3 H3B 109.5
H3A C3 H3B 109.5
C2 C3 H3C 109.5
H3A C3 H3C 109.5
H3B C3 H3C 109.5
C2 C4 H4A 109.5
C2 C4 H4B 109.5
H4A C4 H4B 109.5
C2 C4 H4C 109.5
H4A C4 H4C 109.5
H4B C4 H4C 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N1 C1 1.3325(16)
N1 N2 1.3668(16)
N2 N3 1.2867(16)
N3 N4 1.3801(15)
N4 C1 1.3511(17)
N4 N5 1.3873(14)
N5 C2 1.2820(17)
N6 C1 1.3283(18)
N6 H6A 0.894(18)
N6 H6B 0.892(18)
C2 C3 1.4942(19)
C2 C4 1.495(2)
C3 H3A 0.9800
C3 H3B 0.9800
C3 H3C 0.9800
C4 H4A 0.9800
C4 H4B 0.9800
C4 H4C 0.9800
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
C1 N1 N2 N3 0.41(15)
N1 N2 N3 N4 -0.08(15)
N2 N3 N4 C1 -0.28(14)
N2 N3 N4 N5 178.19(12)
C1 N4 N5 C2 177.07(12)
N3 N4 N5 C2 -1.2(2)
N2 N1 C1 N6 179.94(14)
N2 N1 C1 N4 -0.57(14)
N3 N4 C1 N6 -179.95(13)
N5 N4 C1 N6 1.4(2)
N3 N4 C1 N1 0.54(14)
N5 N4 C1 N1 -178.11(11)
N4 N5 C2 C3 -179.42(12)
N4 N5 C2 C4 1.3(2)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 3950744
