1-Benzyl-1<i>H</i>-benzotriazole 3-oxide–1-hydroxy-1<i>H</i>-benzotriazole (1/1)
Selvarathy Grace, P.; Jebas, Samuel Robinson; Ravindran Durai Nayagam, B.; Schollmeyer, Dieter; Acta Crystallographica Section E 68 (2012) o2399–; doi:10.1107/S1600536812030061

data_2235834
_publ_section_title
;
 1-Benzyl-1<i>H</i>-benzotriazole
 3-oxide--1-hydroxy-1<i>H</i>-benzotriazole (1/1)
;
_journal_coeditor_code           HB6878
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2399
_journal_paper_doi               10.1107/S1600536812030061
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C6 H5 N3 O, C13 H11 N3 O'
_chemical_formula_moiety         'C6 H5 N3 O, C13 H11 N3 O'
_chemical_formula_sum            'C19 H16 N6 O2'
_chemical_formula_weight         360.38
_chemical_name_systematic
;
1-Benzyl-1<i>H</i>-benzotriazole 3-oxide--1-hydroxy-1<i>H</i>-benzotriazole
(1/1)
;
_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                 110.946(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2728(8)
_cell_length_b                   12.2354(5)
_cell_length_c                   13.1002(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      69
_cell_measurement_theta_min      65
_cell_volume                     1687.47(18)
_computing_cell_refinement       '<i>CAD-4 Software</i> (Enraf--Nonius, 1989)'
_computing_data_collection       '<i>CAD-4 Software</i> (Enraf--Nonius, 1989)'
_computing_data_reduction
'<i>CORINC</i> (Dr\"ager & Gattow, 1971; Wiehl & Schollmeyer, 1994)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1021
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3364
_diffrn_reflns_theta_full        70.00
_diffrn_reflns_theta_max         70.00
_diffrn_reflns_theta_min         4.20
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.798
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.272
_refine_ls_extinction_coef       0.0035(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3197
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0478
_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^)+(0.0776P)^2^+0.6089P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1296
_refine_ls_wR_factor_ref         0.1322
_reflns_number_gt                2980
_reflns_number_total             3197
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6878.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2235834
_cod_database_fobs_code          2235834