α-1<i>H</i>-1,2,3,4-Tetrazole
Goddard, Richard; Heinemann, Oliver; Krüger, Carl; Acta Crystallographica Section C 53 (1997) 590–592; doi:10.1107/S0108270197000772

data_2006099
_publ_contact_author
; R. Goddard
Max-Planck-Institut fur Kohlenforschung
Kaiser-Wilhelm-Platz 1
D-45470 Mulheim an der Ruhr
Germany
;
_publ_section_title
;
 \a-1<i>H</i>-1,2,3,4-Tetrazole
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              590
_journal_page_last               592
_journal_paper_doi               10.1107/S0108270197000772
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C H2 N4'
_chemical_formula_weight         70.07
_chemical_melting_point          438
_chemical_name_common            tetrazole
_chemical_name_systematic
;
 \a-1H-1,2,3,4-tetrazole
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                107.03(2)
_cell_angle_beta                 107.23(2)
_cell_angle_gamma                101.57(2)
_cell_formula_units_Z            1
_cell_length_a                   3.7250(10)
_cell_length_b                   4.7730(10)
_cell_length_c                   4.9360(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      26.3
_cell_measurement_theta_min      2
_cell_volume                     76.08(4)
_computing_cell_refinement       'CAD4 EXPRESS Software'
_computing_data_collection       'CAD4 EXPRESS Software (Enraf-Nonius, 1994)'
_computing_data_reduction
'DATAP (Coppens, Leiserowitz & Rabinovich, 1965)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       '\w-2\q scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.01
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            774
_diffrn_reflns_theta_max         27.4
_diffrn_reflns_theta_min         4.67
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  30
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.120
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             36
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.12
_refine_diff_density_min         -0.27
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -1(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.111
_refine_ls_goodness_of_fit_obs   1.12
_refine_ls_hydrogen_treatment    'H atoms refined freely'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     54
_refine_ls_number_reflns         690
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.109
_refine_ls_restrained_S_obs      1.115
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_obs          .042
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0705P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1010
_refine_ls_wR_factor_obs         .099
_reflns_number_observed          661
_reflns_number_total             690
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cf1151.cif
_cod_data_source_block           2383
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0705P)^2^] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0705P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        76.09(3)
_cod_original_sg_symbol_H-M      P1
_cod_database_code               2006099