Azidoacetamide, a neutral small organic azide
Kumasaki, Mieko; Kinbara, Kazushi; Wada, Yuji; Arai, Mitsuru; Tamura, Masamitsu; Acta Crystallographica Section E 57 (2001) o6–o8; doi:10.1107/S160053680001850X

data_2200020
_publ_section_title
;
 Azidoacetamide, a neutral small organic azide
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o6
_journal_page_last               o8
_journal_paper_doi               10.1107/S160053680001850X
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C2 H4 N4 O1'
_chemical_formula_sum            'C2 H4 N4 O'
_chemical_formula_weight         100.08
_chemical_name_systematic        Azidoacetamide
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source
;
Waasmaier & Kirfel (1995)
;
_cell_angle_alpha                90.0
_cell_angle_beta                 99.36(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   6.648(4)
_cell_length_b                   5.1190(9)
_cell_length_c                   13.124(5)
_cell_measurement_reflns_used    192
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      1.0
_cell_volume                     440.7(3)
_computing_cell_refinement       'MAC-DENZO (Otwinowski & Minor, 1996)'
_computing_data_collection
'DIP Image Plate Control Software (MacScience, 1992)'
_computing_data_reduction        'maXus (Mackay et al., 1997)'
_computing_molecular_graphics    maXus
_computing_publication_material  maXus
_computing_structure_refinement  maXus
_computing_structure_solution    maXus
_diffrn_measurement_device_type  'DIP Image Plate'
_diffrn_measurement_method       \f
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .029
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            1544
_diffrn_reflns_theta_full        26.4
_diffrn_reflns_theta_max         26.4
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .13
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          .2
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .2
_refine_diff_density_max         .22
_refine_diff_density_min         -.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.14
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     80
_refine_ls_number_reflns         848
_refine_ls_R_factor_gt           .050
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.03Fo^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         .095
_reflns_number_gt                848
_reflns_number_total             848
_reflns_threshold_expression     I>0
_cod_data_source_file            cf6003.cif
_cod_data_source_block           I
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_site_adp_type' tag value 'Uij' was replaced with 'Uani' value
7 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        440.7(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C2 H4 N4 O1'
_cod_database_code               2200020