Benzotriazolium perchlorate monohydrate
Sieroń, Lesław; Acta Crystallographica Section E 63 (2007) o2089–o2090; doi:10.1107/S1600536807013542

data_2213296
_publ_section_title
;
 Benzotriazolium perchlorate monohydrate
;
_journal_coeditor_code           FB2047
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2089
_journal_page_last               o2090
_journal_paper_doi               10.1107/S1600536807013542
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C6 H6 N3 +, Cl O4 -, H2 O'
_chemical_formula_moiety         'C6 H6 N3 +, Cl O4 -, H2 O'
_chemical_formula_sum            'C6 H8 Cl N3 O5'
_chemical_formula_weight         237.60
_chemical_name_systematic
;
Benzotriazolium perchlorate monohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_cell_angle_alpha                74.023(3)
_cell_angle_beta                 74.335(3)
_cell_angle_gamma                87.246(2)
_cell_formula_units_Z            2
_cell_length_a                   7.4227(2)
_cell_length_b                   8.0524(2)
_cell_length_c                   8.8973(3)
_cell_measurement_reflns_used    2865
_cell_measurement_temperature    298
_cell_measurement_theta_max      29.55
_cell_measurement_theta_min      3.24
_cell_volume                     492.07(3)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics
'SHELXTL and Mercury (Macrae <i>et al.</i>,  2006)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2001)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean 8.2356
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Kuma KM-4 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0162
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5415
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.24
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.396
_exptl_absorpt_correction_T_max  0.893
_exptl_absorpt_correction_T_min  0.827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2006)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             244
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.324
_refine_ls_extinction_coef       0.45(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    18
_refine_ls_number_parameters     151
_refine_ls_number_reflns         1925
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0555P)^2^+0.1556P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1049
_reflns_number_gt                1842
_reflns_number_total             1925
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fb2047.cif
_cod_data_source_block           I
_cod_database_code               2213296
_cod_database_fobs_code          2213296