2,3,5-Triphenyl-2<i>H</i>-tetrazol-3-ium bromide ethanol monosolvate
Fun, Hoong-Kun; Chia, Tze Shyang; Mostafa, Gamal A. E.; Hefnawy, Mohamed M.; Abdel-Aziz, Hatem A.; Acta Crystallographica Section E 68 (2012) o2566–; doi:10.1107/S1600536812032953

data_2235881
_publ_section_title
;
 2,3,5-Triphenyl-2<i>H</i>-tetrazol-3-ium bromide ethanol monosolvate
;
_journal_coeditor_code           IS5169
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2566
_journal_paper_doi               10.1107/S1600536812032953
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C19 H15 N4 +, Br -, C2 H6 O'
_chemical_formula_moiety         'C19 H15 N4 +, Br -, C2 H6 O'
_chemical_formula_sum            'C21 H21 Br N4 O'
_chemical_formula_weight         425.33
_chemical_name_systematic
;
2,3,5-Triphenyl-2<i>H</i>-tetrazol-3-ium bromide ethanol monosolvate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0870(11)
_cell_length_b                   12.1904(13)
_cell_length_c                   16.5045(18)
_cell_measurement_reflns_used    8468
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      30.02
_cell_measurement_theta_min      2.90
_cell_volume                     2029.5(4)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX DUO CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16773
_diffrn_reflns_theta_full        30.18
_diffrn_reflns_theta_max         30.18
_diffrn_reflns_theta_min         2.37
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.043
_exptl_absorpt_correction_T_max  0.8156
_exptl_absorpt_correction_T_min  0.5138
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.453
_refine_ls_abs_structure_details 'Flack (1983), 2613 Friedel pairs'
_refine_ls_abs_structure_Flack   0.368(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         5967
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0257
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0382P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0631
_refine_ls_wR_factor_ref         0.0644
_reflns_number_gt                5611
_reflns_number_total             5967
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is5169.cif
_cod_data_source_block           I
_cod_database_code               2235881
_cod_database_fobs_code          2235881