1-(2,4,6-Trimethylphenyl)-1<i>H</i>-1,2,3,4-tetrazole
Lyakhov, Alexander S.; Ivashkevich, Dmitri O.; Gaponik, Pavel N.; Grigoriev, Yuri V.; Ivashkevich, Ludmila S.; Acta Crystallographica Section C 56 (2000) 256–257; doi:10.1107/S0108270199014742

data_2010589
_publ_section_title
;
 1-(2,4,6-Trimethylphenyl)-1<i>H</i>-1,2,3,4-tetrazole
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              256
_journal_page_last               257
_journal_paper_doi               10.1107/S0108270199014742
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C10 H12 N4'
_chemical_formula_sum            'C10 H12 N4'
_chemical_formula_weight         188.24
_chemical_name_common            1-(2,4,6-trimethylphenyl)tetrazole
_chemical_name_systematic
;
1-(2,4,6-trimethylphenyl)tetrazole
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.97(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.220(2)
_cell_length_b                   7.2950(10)
_cell_length_c                   17.470(4)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.87
_cell_measurement_theta_min      10.14
_cell_volume                     1028.4(4)
_computing_cell_refinement       'R3m Software'
_computing_data_collection       'R3m Software (Nicolet, 19XX)'
_computing_data_reduction        'R3m Software'
_computing_molecular_graphics    'Ortep-III for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nicolet R3m four-circle diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0229
_diffrn_reflns_av_sigmaI/netI    .0305
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            2642
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.37
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .078
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             400
_exptl_crystal_size_max          .55
_exptl_crystal_size_mid          .50
_exptl_crystal_size_min          .35
_refine_diff_density_max         .266
_refine_diff_density_min         -.206
_refine_ls_extinction_coef       .074(9)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         2386
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          .0907
_refine_ls_R_factor_gt           .0528
_refine_ls_shift/su_max          .004
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0849P)^2^+0.3158P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1901
_reflns_number_gt                1357
_reflns_number_total             2386
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av1031.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2010589
_cod_database_fobs_code          2010589