1<i>H</i>-Tetrazol-5(4<i>H</i>)-one
Ohno, Yoshio; Akutsu, Yoshiaki; Arai, Mitsuru; Tamura, Masamitsu; Matsunaga, Takehiro; Iida, Mitsuaki; Acta Crystallographica Section C 54 (1998) 1160–1162; doi:10.1107/S0108270198002108

data_2007511
_publ_section_title
;
 1<i>H</i>-Tetrazol-5(4<i>H</i>)-one
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1160
_journal_page_last               1162
_journal_paper_doi               10.1107/S0108270198002108
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C H2 N4 O'
_chemical_formula_sum            'C H2 N4 O'
_chemical_formula_weight         86.05
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4.00
_cell_length_a                   5.4965(2)
_cell_length_b                   5.4965(2)
_cell_length_c                   11.1370(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      19.6
_cell_measurement_theta_min      10.5
_cell_volume                     336.47(3)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
'TEXSAN PROCESS (Molecular Structure Corporation, 1989)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'TEXSAN FINISH'
_computing_structure_refinement  'TEXSAN LS'
_computing_structure_solution    SHELXS86_(Sheldrick,_1986)
_diffrn_measured_fraction_theta_full 27.3
_diffrn_measured_fraction_theta_max 27.3
_diffrn_measurement_device_type  CAD4
_diffrn_measurement_method       'omega scans with profile analysis'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            487
_diffrn_reflns_theta_full        27.3
_diffrn_reflns_theta_max         27.3
_diffrn_standards_decay_%        0.54
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.1464
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.13240
_refine_diff_density_min         -0.12360
_refine_ls_extinction_coef       1040.7
_refine_ls_extinction_method     Zachariasen_(1963)_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_ref   1.360
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     30
_refine_ls_number_reflns         226
_refine_ls_R_factor_gt           0.0280
_refine_ls_shift/su_max          0.0040
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo)+0.000625|F~o~|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0400
_reflns_number_gt                226
_reflns_number_total             279
_reflns_threshold_expression     'F > 3.0\s(F)'
_cod_data_source_file            da1003.cif
_cod_data_source_block           da1003
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        336.45(3)
_cod_original_sg_symbol_Hall     'P 43n 2nw'
_cod_database_code               2007511
_cod_database_fobs_code          2007511