1-Phenyltetrazole
Takehiro Matsunaga; Yoshio Ohno; Yoshiaki Akutsu; Mitsuru Arai; Masamitsu Tamura; Mitsuaki Iida; Acta Crystallographica Section C 55 (1999) 129–131; doi:10.1107/S0108270198009718

data_2008098
_publ_section_title
;
 1-Phenyltetrazole
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              129
_journal_page_last               131
_journal_paper_doi               10.1107/S0108270198009718
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C7 H6 N4'
_chemical_formula_sum            'C7 H6 N4'
_chemical_formula_weight         146.15
_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'
_cell_angle_alpha                90
_cell_angle_beta                 97.50(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.146(6)
_cell_length_b                   10.936(4)
_cell_length_c                   4.3280(10)
_cell_measurement_reflns_used    17
_cell_measurement_temperature    296
_cell_measurement_theta_max      12.27
_cell_measurement_theta_min      8.37
_cell_volume                     710.7(4)
_computing_cell_refinement       'CRYSTAN-GM (Mackay et al., 1995)'
_computing_data_collection       'MacScience MXC18K software'
_computing_data_reduction        'maXus (Mackay et al., 1998)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'CRYSTAN-GM and maXus'
_computing_structure_refinement  maXus
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measurement_device_type  'MacScience MXC18'
_diffrn_measurement_method       '\w scans with profile analysis'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            1999
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        1.053
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.3659
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.16
_refine_diff_density_min         -0.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.406
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1014
_refine_ls_R_factor_gt           0.053
_refine_ls_shift/su_max          0.0447
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = exp[5(sin\p)^2^/\l^2^]/[\s^2^(Fo) + 0.0009|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.041
_reflns_number_gt                1014
_reflns_number_total             1403
_reflns_threshold_expression     F<2\s(F)
_cod_data_source_file            oa1063.cif
_cod_data_source_block           oa1063
_cod_depositor_comments
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The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 11 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2008098