5-(4'-Methylbiphenyl-2-yl)-2-triphenylmethyl-2<i>H</i>-tetrazole
Wang, Guo-Xi; Ye, Heng-Yun; Acta Crystallographica Section E 63 (2007) o4410–o4410; doi:10.1107/S1600536807051537

data_2215818
_publ_section_title
;
 5-(4'-Methylbiphenyl-2-yl)-2-triphenylmethyl-2<i>H</i>-tetrazole
;
_journal_coeditor_code           BT2551
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4410
_journal_page_last               o4410
_journal_paper_doi               10.1107/S1600536807051537
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C33 H26 N4'
_chemical_formula_moiety         'C33 H26 N4'
_chemical_formula_sum            'C33 H26 N4'
_chemical_formula_weight         478.58
_chemical_name_systematic
;
5-(4'-Methylbiphenyl-2-yl)-2-triphenylmethyl-2H-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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.58(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.529(3)
_cell_length_b                   12.710(3)
_cell_length_c                   17.707(7)
_cell_measurement_reflns_used    20885
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.01
_cell_volume                     2584.3(14)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1999)'
_computing_publication_material  'SHELXTL/PC (Sheldrick, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(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 Mercury2 (2x2 bin mode)'
_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  0.0607
_diffrn_reflns_av_sigmaI/netI    0.0509
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26288
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8164
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocck
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.241
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         5925
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0595
_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^)+(0.0631P)^2^+0.3939P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1480
_reflns_number_gt                3802
_reflns_number_total             5925
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2551.cif
_cod_data_source_block           I
_cod_original_cell_volume        2584.3(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2215818
_cod_database_fobs_code          2215818