#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:52:31 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179351 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/48/4324803.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_4324803
loop_
_publ_author_name
'Thomas M. Klapötke'
'Davin G. Piercey'
_publ_contact_author_address
;
Ludwig-Maximilian University,
Department of Chemistry,
Butenandtstrasse 5-13 (Haus D), 
D-81377 Munich
;
_publ_contact_author_email       tmk@cup.uni-muenchen.de
_publ_contact_author_name        'Thomas M. Klapötke'
_publ_section_title
;
 1,1'-Azobis(tetrazole): A Highly Energetic Nitrogen-Rich Compound with a
 N10 Chain
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2732
_journal_page_last               2734
_journal_paper_doi               10.1021/ic200071q
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         C2H2N10
_chemical_formula_sum            'C H N5'
_chemical_formula_weight         83.07
_chemical_melting_point          80
_chemical_name_common            1,1'-azobistetrazole
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            8
_cell_length_a                   8.177(5)
_cell_length_b                   6.835(5)
_cell_length_c                   11.130(5)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      4.3
_cell_volume                     622.1(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur3 CCD'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4002
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         4.30
_exptl_absorpt_coefficient_mu    0.142
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_description       'colorless plate'
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.489
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     59
_refine_ls_number_reflns         594
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0470
_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)+(0.0719P)²+0.2803P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1259
_refine_ls_wR_factor_ref         0.1362
_reflns_number_gt                413
_reflns_number_total             594
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic200071q_si_001.cif
_cod_data_source_block           v1d
_cod_database_code               4324803
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, 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
N1 N 0.4341(3) 0.4568(3) 0.69324(19) 0.0327(6) Uani 1 1 d
N4 N 0.4789(2) 0.2075(3) 0.58317(18) 0.0329(6) Uani 1 1 d
N2 N 0.5831(2) 0.4732(3) 0.6363(2) 0.0355(6) Uani 1 1 d
N3 N 0.6117(3) 0.3228(3) 0.56932(19) 0.0381(6) Uani 1 1 d
N5 N 0.4453(3) 0.0143(3) 0.5333(2) 0.0432(7) Uani 1 1 d
C1 C 0.3745(3) 0.2901(4) 0.6586(2) 0.0338(7) Uani 1 1 d
H1 H 0.274(3) 0.231(4) 0.676(3) 0.046(8) 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 0.0359(12) 0.0318(12) 0.0303(12) -0.0025(10) -0.0016(9) 0.0018(9)
N4 0.0479(13) 0.0203(9) 0.0306(12) -0.0038(9) -0.0125(10) -0.0001(9)
N2 0.0335(12) 0.0327(12) 0.0404(14) -0.0001(10) -0.0045(9) -0.0002(9)
N3 0.0394(12) 0.0405(14) 0.0344(13) 0.0004(10) 0.0004(10) 0.0110(10)
N5 0.0318(12) 0.0632(16) 0.0346(14) 0.0190(12) -0.0007(9) 0.0027(12)
C1 0.0378(14) 0.0306(14) 0.0330(14) 0.0014(11) -0.0031(12) -0.0009(11)
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 105.5(2) .
C1 N4 N3 110.0(2) .
C1 N4 N5 120.4(2) .
N3 N4 N5 129.5(2) .
N3 N2 N1 111.14(19) .
N2 N3 N4 104.66(19) .
N5 N5 N4 104.3(3) 5_656
N1 C1 N4 108.7(2) .
N1 C1 H1 130.1(18) .
N4 C1 H1 121.1(18) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C1 1.298(3) .
N1 N2 1.378(3) .
N4 C1 1.324(3) .
N4 N3 1.350(3) .
N4 N5 1.459(3) .
N2 N3 1.291(3) .
N5 N5 1.178(5) 5_656
C1 H1 0.93(3) .
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_4
C1 N1 N2 N3 0.4(3) .
N1 N2 N3 N4 0.1(2) .
C1 N4 N3 N2 -0.5(2) .
N5 N4 N3 N2 -177.1(2) .
C1 N4 N5 N5 176.9(3) 5_656
N3 N4 N5 N5 -6.8(4) 5_656
N2 N1 C1 N4 -0.7(3) .
N3 N4 C1 N1 0.8(3) .
N5 N4 C1 N1 177.8(2) .
