1,2-Bis(1<i>H</i>-tetrazol-5-yl)benzene dihydrate
Xu, Hai-Jun; Pan, Yi-Jie; Cui, Li-Jing; Acta Crystallographica Section E 65 (2009) o1331–; doi:10.1107/S1600536809018224

data_2222057
_publ_section_title
;
 1,2-Bis(1<i>H</i>-tetrazol-5-yl)benzene dihydrate
;
_journal_coeditor_code           HK2687
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1331
_journal_paper_doi               10.1107/S1600536809018224
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C8 H6 N8, 2H2 O1'
_chemical_formula_moiety         'C8 H6 N8, 2(H2 O1)'
_chemical_formula_sum            'C8 H14 N8 O4'
_chemical_formula_weight         286.27
_chemical_name_systematic
;
1,2-Bis(1<i>H</i>-tetrazol-5-yl)benzene dihydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 96.29(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.510(3)
_cell_length_b                   12.427(3)
_cell_length_c                   7.2576(15)
_cell_measurement_reflns_used    5656
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.27
_cell_volume                     1300.8(5)
_computing_cell_refinement       'CrystalClear Rigaku/MSC (2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC (2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC (2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku SCXmini'
_diffrn_measurement_method       \w
_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  0.0441
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5963
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         3.28
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_T_max  0.9789
_exptl_absorpt_correction_T_min  0.9708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.146
_refine_ls_extinction_coef       0.0220(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1276
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0401
_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^)+(0.0394P)^2^+0.846P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.0980
_reflns_number_gt                1041
_reflns_number_total             1276
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2687.cif
_cod_data_source_block           I
_cod_original_cell_volume        1300.7(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2222057
_cod_database_fobs_code          2222057