5-(5-Nitropyridin-2-yldithio)-1-phenyl-1<i>H</i>-tetrazole
Brito, Iván; Mundaca, Aldo; Cárdenas, Alejandro; López-Rodríguez, Matías; Acta Crystallographica Section C 63 (2007) o606–o608; doi:10.1107/S010827010704142X

data_2016214
_publ_section_title
;
 5-(5-Nitropyridin-2-yldithio)-1-phenyl-1<i>H</i>-tetrazole
;
_journal_coeditor_code           SF3052
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o606
_journal_page_last               o608
_journal_paper_doi               10.1107/S010827010704142X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C12 H8 N6 O2 S2'
_chemical_formula_moiety         'C12 H8 N6 O2 S2'
_chemical_formula_sum            'C12 H8 N6 O2 S2'
_chemical_formula_weight         332.36
_chemical_melting_point          .393E-305
_chemical_name_systematic
;
5-(5-Nitropyridin-2-yldithio)-1-phenyl-1H-tetrazole
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 108.233(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.4161(2)
_cell_length_b                   21.6740(6)
_cell_length_c                   9.0312(3)
_cell_measurement_reflns_used    9419
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.37
_cell_volume                     1378.76(8)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2003)
;
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f scans, and \w scans with \k  offsets'
_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  0.0544
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9028
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    0.403
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.262
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.16
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         3104
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.16
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.021
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.056P)^2^+0.8023P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1387
_reflns_number_gt                2656
_reflns_number_total             3104
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sf3052.cif
_cod_data_source_block           I
_cod_original_cell_volume        1378.76(7)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2016214
_cod_database_fobs_code          2016214