Benzotriazolium picrate
Zeng, Bo; Li, Ji; Wang, Guo-dong; Acta Crystallographica Section E 67 (2011) o1464–; doi:10.1107/S1600536811018307

data_2230422
_publ_section_title
;
 Benzotriazolium picrate
;
_journal_coeditor_code           LH5251
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1464
_journal_paper_doi               10.1107/S1600536811018307
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C6 H6 N3 +, C6 H2 N3 O7 -'
_chemical_formula_moiety         'C6 H6 N3 +, C6 H2 N3 O7 -'
_chemical_formula_sum            'C12 H8 N6 O7'
_chemical_formula_weight         348.24
_chemical_name_common
;
Benztriazolium picrate
;
_chemical_name_systematic
;
1<i>H</i>-1,2,3-benzotriazol-1-ium 2,4,6-trinitrophenolate
;
_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'
_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                 90.598(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.4113(15)
_cell_length_b                   3.7608(4)
_cell_length_c                   24.941(3)
_cell_measurement_reflns_used    1240
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.30
_cell_measurement_theta_min      2.82
_cell_volume                     1351.7(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '0.3\% wide \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine focus sealed Siemens Mo tube'
_diffrn_radiation_type           'Mo k\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0681
_diffrn_reflns_av_sigmaI/netI    0.0681
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            10116
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.144
_exptl_absorpt_correction_T_max  0.9914
_exptl_absorpt_correction_T_min  0.9412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         2793
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1060
_refine_ls_R_factor_gt           0.0616
_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^)+(0.0750P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1440
_refine_ls_wR_factor_ref         0.1600
_reflns_number_gt                1772
_reflns_number_total             2793
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5251.cif
_cod_data_source_block           I
_cod_original_cell_volume        1351.7(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2230422
_cod_database_fobs_code          2230422