1,5-Diamino-1<i>H</i>-1,2,3,4-tetrazole
Lyakhov, Alexander S.; Gaponik, Pavel N.; Voitekhovich, Sergei V.; Acta Crystallographica Section C 57 (2001) 185–186; doi:10.1107/S010827010001622X

data_2011739
_publ_section_title
;
 1,5-Diamino-1<i>H</i>-1,2,3,4-tetrazole
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              185
_journal_page_last               186
_journal_paper_doi               10.1107/S010827010001622X
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C H4 N6'
_chemical_formula_sum            'C H4 N6'
_chemical_formula_weight         100.10
_chemical_name_common            ' 1,5-diaminotetrazole'
_chemical_name_systematic
;
 1,5-diaminotetrazole
;
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.250(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.7800(10)
_cell_length_b                   6.1120(10)
_cell_length_c                   10.694(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.7
_cell_measurement_theta_min      21.0
_cell_volume                     423.22(12)
_computing_cell_refinement       'Nicolet R3m Software'
_computing_data_collection       'Nicolet R3m Software  (Nicolet, 1980)'
_computing_data_reduction        'Nicolet R3m Software'
_computing_molecular_graphics    'Ortep-III for Windows (Farrugia, 1997)'
_computing_publication_material  SHELX97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nicolet R3m four-circle diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0197
_diffrn_reflns_av_sigmaI/netI    .0149
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            1378
_diffrn_reflns_theta_full        30.05
_diffrn_reflns_theta_max         30.05
_diffrn_reflns_theta_min         3.15
_diffrn_standards_decay_%        3.472
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .124
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             208
_exptl_crystal_size_max          .56
_exptl_crystal_size_mid          .48
_exptl_crystal_size_min          .26
_refine_diff_density_max         .264
_refine_diff_density_min         -.354
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         1239
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          .0459
_refine_ls_R_factor_gt           .0408
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0884P)^2^+0.0322P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1316
_reflns_number_gt                1069
_reflns_number_total             1239
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av1058.cif
_cod_data_source_block           I
_cod_original_cell_volume        423.20(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2011739
_cod_database_fobs_code          2011739