1-(2,2-Diphenylethyl)-1<i>H</i>-tetrazole
Tafili-Kryeziu, Myrvete; Mereiter, Kurt; Linert, Wolfgang; Werner, Franz; Acta Crystallographica Section E 68 (2012) o2231–; doi:10.1107/S1600536812027675

data_2235413
_publ_section_title
;
 1-(2,2-Diphenylethyl)-1<i>H</i>-tetrazole
;
_journal_coeditor_code           FJ2563
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2231
_journal_paper_doi               10.1107/S1600536812027675
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C15 H14 N4'
_chemical_formula_moiety         'C15 H14 N4'
_chemical_formula_sum            'C15 H14 N4'
_chemical_formula_weight         250.30
_chemical_name_common            '1437 MT_1-6 Ph2CCH2-tz'
_chemical_name_systematic
;
1-(2,2-Diphenylethyl)-1<i>H</i>-tetrazole
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 107.9060(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5289(6)
_cell_length_b                   10.4157(5)
_cell_length_c                   11.0085(5)
_cell_measurement_reflns_used    8429
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.02
_cell_measurement_theta_min      2.60
_cell_volume                     1366.99(11)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2011)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics
;
ATOMS (Dowty, 2006), Mercury (Macrae <i>et al.</i>, 2006) and
VESTA (Momma &
Izumi, 2008)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008<i>a</i>)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008<i>a</i>)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008<i>a</i>)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0189
_diffrn_reflns_av_sigmaI/netI    0.0138
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18385
_diffrn_reflns_theta_full        30.06
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         3.42
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008<i>b</i>)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3984
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0503
_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^)+(0.0655P)^2^+0.2149P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1371
_refine_ls_wR_factor_ref         0.1478
_reflns_number_gt                3230
_reflns_number_total             3984
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fj2563.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2235413
_cod_database_fobs_code          2235413