#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/52/2005268.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2005268
loop_
_publ_author_name
'Dong, S.'
'Zhang, G.'
'Chen, B.'
'Ou, Y.'
'Jai, H.'
_publ_section_title
;
 A New Energetic Material: an Azidoethylamine Salt of Triazole
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2057
_journal_page_last               2058
_journal_paper_doi               10.1107/S0108270196004921
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C4 H8 N8 O3'
_chemical_formula_weight         216.2
_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_type_scat_source           'SHELXTL-Plus (Sheldrick, 1990)'
_cell_angle_alpha                90
_cell_angle_beta                 109.24(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.364(2)
_cell_length_b                   8.485(2)
_cell_length_c                   9.868(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      13
_cell_measurement_theta_min      8
_cell_volume                     898.4(4)
_diffrn_measurement_device       'Rigaku AFC-6S'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1797
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.127
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_meas      1.603
_exptl_crystal_density_method    'flotation in EtI and CCl~4~'
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.26
_refine_ls_extinction_coef       '\c = 0.0017(5)'
_refine_ls_extinction_method     F*=F[1+0.002\cF²/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_obs   1.65
_refine_ls_number_parameters     146
_refine_ls_number_reflns         790
_refine_ls_R_factor_obs          0.0501
_refine_ls_shift/esd_max         0.208
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F)+0.0002F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0551
_reflns_number_observed          790
_reflns_number_total             1580
_reflns_observed_criterion       F>5.0\s(F)
_cod_data_source_file            kh1062.cif
_cod_data_source_block           kh1062a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' 1/[\s^2^(F)+0.0002F^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(F)+0.0002F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        898.4(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2005268
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2+z
-x,-y,-z
-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
N(1) .8698(4) .0668(5) .5393(4) .029(1)
N(2) .9187(4) -0.1698(5) .6313(4) .034(2)
N(3) .8548(4) -0.1971(5) .4900(4) .035(2)
N(4) .7632(4) -.0224(6) .2950(5) .037(2)
N(5) .8306(4) .0998(6) -.0506(5) .037(2)
N(6) .5843(5) .2438(6) -.0988(6) .056(2)
N(7) .5191(5) .2833(6) -.0280(6) .053(2)
N(8) .4617(6) .3363(8) .0346(7) .084(3)
O(1) .9870(3) .0408(4) .7854(3) .033(1)
O(2) .7121(4) -0.1335(5) .2191(4) .061(2)
O(3) .7654(4) .1121(5) .2512(4) .051(2)
C(1) .9291(5) -.0132(6) .6607(5) .031(2)
C(2) .8294(4) -.0520(6) .4462(5) .030(2)
C(3) .7122(5) .0431(7) -0.1560(6) .043(2)
C(4) .6017(5) .0749(7) -0.1088(6) .048(2)
H(3A) .6992 .0962 -0.2457 .08
H(3B) .7187 -0.0683 -0.1691 .08
H(4A) .6152 .0268 -0.0168 .08
H(4B) .5287 .0304 -0.1777 .08
H(N2) .9427 -0.2602 .6821 .05
H(N5A) .855(6) .060(8) .035(8) .08
H(N5B) .825(6) .206(8) -.035(7) .08
H(N5C) .891(7) .079(8) -.077(7) .08
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(1) N(1) C(2) 100.9(4) yes
N(3) N(2) H(N2) 112.5(4) yes
N(2) N(3) C(2) 99.4(4) yes
O(2) N(4) C(2) 118.4(4) yes
N(7) N(6) C(4) 115.5(5) yes
N(1) C(1) N(2) 108.7(4) yes
N(2) C(1) O(1) 122.7(4) yes
N(1) C(2) N(4) 121.2(4) yes
N(5) C(3) C(4) 112.5(5) yes
N(3) N(2) C(1) 111.4(4) yes
C(1) N(2) H(N2) 136.0(4) yes
O(2) N(4) O(3) 124.2(4) yes
O(3) N(4) C(2) 117.4(4) yes
N(6) N(7) N(8) 172.5(7) yes
N(1) C(1) O(1) 128.7(4) yes
N(1) C(2) N(3) 119.7(4) yes
N(3) C(2) N(4) 119.1(4) yes
N(6) C(4) C(3) 110.2(5) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
N(1) C(1) 1.349(6) yes
N(2) N(3) 1.363(5) yes
N(2) H(N2) 0.908(4) yes
N(4) O(2) 1.225(6) yes
N(4) C(2) 1.455(6) yes
N(6) N(7) 1.221(9) yes
N(7) N(8) 1.130(10) yes
C(3) C(4) 1.500(9) yes
N(1) C(2) 1.339(6) yes
N(2) C(1) 1.357(6) yes
N(3) C(2) 1.305(6) yes
N(4) O(3) 1.224(6) yes
N(5) C(3) 1.484(6) yes
N(6) C(4) 1.455(8) yes
O(1) C(1) 1.275(5) 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_publ_flag
C(4) N(6) N(7) N(8) 176.9(6) yes
N(7) N(6) C(4) C(3) -162.1(5) yes
N(5) C(3) C(4) N(6) 63.6(6) yes
