A New Energetic Material: an Azidoethylamine Salt of Triazole
Dong, S.; Zhang, G.; Chen, B.; Ou, Y.; Jai, H.; Acta Crystallographica Section C 52 (1996) 2057–2058; doi:10.1107/S0108270196004921

data_2005268
_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       \q/2\q
_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
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_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\cF^2^/sin(2\q)]^-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/[\s^2^(F)+0.0002F^2^]'
_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
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_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