A tetrazol-5-yl analogue of glycine, 5-ammoniomethyl-1<i>H</i>-tetrazolide, and its copper(II) complex
Lyakhov, Alexander S.; Voitekhovich, Sergei V.; Ivashkevich, Ludmila S.; Gaponik, Pavel N.; Acta Crystallographica Section C 66 (2010) m22–m25; doi:10.1107/S0108270109055164

data_2017503
_publ_section_title
;
 A tetrazol-5-yl analogue of glycine,
 5-ammoniomethyl-1<i>H</i>-tetrazolide, and its copper(II) complex
;
_journal_coeditor_code           EG3037
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m22
_journal_page_last               m25
_journal_paper_doi               10.1107/S0108270109055164
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C2 H5 N5'
_chemical_formula_moiety         'C2 H5 N5'
_chemical_formula_sum            'C2 H5 N5'
_chemical_formula_weight         99.11
_chemical_name_systematic
;
5-ammoniomethyl-1<i>H</i>-tetrazolide
;
_space_group_IT_number           144
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 31'
_symmetry_space_group_name_H-M   'P 31'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   7.3048(11)
_cell_length_b                   7.3048(11)
_cell_length_c                   6.9003(14)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      20.2
_cell_measurement_theta_min      16.2
_cell_volume                     318.87(9)
_computing_cell_refinement       'R3m Software (Nicolet, 1980)'
_computing_data_collection       'R3m Software (Nicolet, 1980)'
_computing_data_reduction        'R3m Software (Nicolet, 1980)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and
PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>,  2005)'
_diffrn_ambient_temperature      294(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     0.71073
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0195
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1076
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         3.22
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             156
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.184
_refine_diff_density_min         -0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         624
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0291
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0587P)^2^+0.0056P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0781
_reflns_number_gt                611
_reflns_number_total             624
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            eg3037.cif
_cod_data_source_block           I
_cod_database_code               2017503
_cod_database_fobs_code          2017503