Bis[(diaminomethylidene)azanium] 5-(1-oxido-1<i>H</i>-1,2,3,4-tetrazol-5-yl)-1<i>H</i>-1,2,3,4-tetrazol-1-olate
Fan, Rong; Li, Ping; Ng, Seik Weng; Acta Crystallographica Section E 68 (2012) o1376–; doi:10.1107/S1600536812014456

data_2234533
_publ_section_title
;
 Bis[(diaminomethylidene)azanium]
 5-(1-oxido-1<i>H</i>-1,2,3,4-tetrazol-5-yl)-1<i>H</i>-1,2,3,4-tetrazol-1-olate
;
_journal_coeditor_code           BT5870
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1376
_journal_paper_doi               10.1107/S1600536812014456
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '2C H6 N3 +, C2 N8 O2 2-'
_chemical_formula_moiety         '2(C H6 N3 +), C2 N8 O2 2-'
_chemical_formula_sum            'C4 H12 N14 O2'
_chemical_formula_weight         288.28
_chemical_name_systematic
;
Bis[(diaminomethylidene)azanium] 5-(1-oxido-1<i>H</i>-1,2,3,4-tetrazol-5-yl)-
1<i>H</i>-1,2,3,4-tetrazol-1-olate
;
_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'
_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                 97.4650(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   3.6477(3)
_cell_length_b                   16.9661(12)
_cell_length_c                   9.5465(7)
_cell_measurement_reflns_used    2581
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.4925
_cell_measurement_theta_min      2.4639
_cell_volume                     585.80(8)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\w scans'
_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  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            3402
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.46
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.134
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             300
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.245
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         1328
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0648P)^2^+0.1424P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1070
_reflns_number_gt                1229
_reflns_number_total             1328
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5870.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2234533
_cod_database_fobs_code          2234533