#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:31:35 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180083 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/29/7052927.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_7052927
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            'C8 H12 N12'
_chemical_formula_weight         276.30
_chemical_name_systematic
;
?
;
_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                 115.001(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.661(3)
_cell_length_b                   8.102(2)
_cell_length_c                   10.043(3)
_cell_measurement_reflns_used    1953
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      29.12
_cell_measurement_theta_min      2.59
_cell_volume                     638.7(3)
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5340
_diffrn_reflns_theta_full        29.10
_diffrn_reflns_theta_max         29.10
_diffrn_reflns_theta_min         3.37
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             288
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         1683
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0386
_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)+(0.0531P)²+0.1630P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1006
_reflns_number_gt                1381
_reflns_number_total             1683
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2nj40109f.txt
_cod_data_source_block           bo1125
_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_cell_volume        638.6(3)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7052927
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 0.70483(12) 0.34639(13) 0.42140(11) 0.0239(2) Uani 1 1 d .
N2 N 0.72697(13) 0.20750(13) 0.35765(11) 0.0271(2) Uani 1 1 d .
N3 N 0.59814(12) 0.10506(13) 0.32574(11) 0.0255(2) Uani 1 1 d .
N4 N 0.48977(11) 0.18051(12) 0.36845(10) 0.0197(2) Uani 1 1 d .
N5 N 0.34804(12) 0.09634(13) 0.37075(11) 0.0232(2) Uani 1 1 d .
N6 N 0.46379(11) 0.43112(12) 0.47865(10) 0.0204(2) Uani 1 1 d .
C1 C 0.55611(13) 0.32765(14) 0.42756(11) 0.0189(2) Uani 1 1 d .
C2 C 0.20759(14) 0.12428(14) 0.25804(12) 0.0209(2) Uani 1 1 d .
C3 C 0.05658(16) 0.03561(17) 0.25789(15) 0.0305(3) Uani 1 1 d .
H3A H 0.0921 -0.0334 0.3460 0.037 Uiso 1 1 calc R
H3B H 0.0065 -0.0341 0.1702 0.037 Uiso 1 1 calc R
H3C H -0.0281 0.1161 0.2574 0.037 Uiso 1 1 calc R
C4 C 0.18457(14) 0.23398(15) 0.13152(13) 0.0263(3) Uani 1 1 d .
H4A H 0.2216 0.3461 0.1674 0.032 Uiso 1 1 calc R
H4B H 0.0641 0.2357 0.0620 0.032 Uiso 1 1 calc R
H4C H 0.2529 0.1922 0.0821 0.032 Uiso 1 1 calc R
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 0.0193(5) 0.0276(6) 0.0267(5) -0.0018(4) 0.0115(4) 0.0007(4)
N2 0.0237(5) 0.0303(6) 0.0307(5) -0.0033(4) 0.0150(4) 0.0015(4)
N3 0.0253(5) 0.0273(6) 0.0269(5) -0.0033(4) 0.0140(4) 0.0022(4)
N4 0.0198(5) 0.0214(5) 0.0190(4) -0.0009(3) 0.0091(4) -0.0001(4)
N5 0.0232(5) 0.0243(5) 0.0246(5) -0.0012(4) 0.0124(4) -0.0057(4)
N6 0.0202(5) 0.0218(5) 0.0207(5) -0.0012(3) 0.0101(4) -0.0006(4)
C1 0.0188(5) 0.0204(6) 0.0180(5) 0.0006(4) 0.0082(4) -0.0003(4)
C2 0.0233(5) 0.0177(6) 0.0254(5) -0.0044(4) 0.0137(5) -0.0009(4)
C3 0.0259(6) 0.0311(7) 0.0371(7) -0.0024(5) 0.0158(5) -0.0068(5)
C4 0.0212(5) 0.0275(6) 0.0294(6) 0.0052(5) 0.0100(5) 0.0029(5)
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
_geom_angle_site_symmetry_1
C1 N1 N2 105.25(9) .
N3 N2 N1 111.45(9) .
N2 N3 N4 105.78(10) .
N3 N4 C1 108.68(9) .
N3 N4 N5 121.23(10) .
C1 N4 N5 129.16(9) .
C2 N5 N4 113.98(9) .
N6 N6 C1 112.07(11) 3_666
N1 C1 N4 108.84(10) .
N1 C1 N6 131.86(10) .
N4 C1 N6 119.27(9) .
N5 C2 C3 114.81(11) .
N5 C2 C4 126.24(10) .
C3 C2 C4 118.95(10) .
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
_geom_bond_site_symmetry_2
N1 C1 1.3241(15) .
N1 N2 1.3479(14) .
N2 N3 1.3169(14) .
N3 N4 1.3337(13) .
N4 C1 1.3474(15) .
N4 N5 1.4129(13) .
N5 C2 1.2839(15) .
N6 N6 1.2631(19) 3_666
N6 C1 1.3971(14) .
C2 C3 1.4916(16) .
C2 C4 1.4933(16) .
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
_geom_torsion_site_symmetry_1
C1 N1 N2 N3 -0.36(12) .
N1 N2 N3 N4 0.68(13) .
N2 N3 N4 C1 -0.73(12) .
N2 N3 N4 N5 -170.58(9) .
N3 N4 N5 C2 -98.83(12) .
C1 N4 N5 C2 93.60(13) .
N2 N1 C1 N4 -0.11(12) .
N2 N1 C1 N6 -178.37(11) .
N3 N4 C1 N1 0.53(12) .
N5 N4 C1 N1 169.33(10) .
N3 N4 C1 N6 179.04(9) .
N5 N4 C1 N6 -12.16(16) .
N6 N6 C1 N1 2.76(19) 3_666
N6 N6 C1 N4 -175.35(11) 3_666
N4 N5 C2 C3 179.60(9) .
N4 N5 C2 C4 -0.15(16) .
