1,4-Bis(1<i>H</i>-benzotriazol-1-ylmethyl)benzene tetrahydrate
Yue-Peng Cai; Guo-Bi Li; Guang-Ping He; Cheng-Yong Su; An-Wu Xu; Chi Zhang; Acta Crystallographica Section E 60 (2004) o2062–o2064; doi:10.1107/S1600536804026157

data_2204462
_publ_section_title
;
 1,4-Bis(1<i>H</i>-benzotriazol-1-ylmethyl)benzene tetrahydrate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2062
_journal_page_last               o2064
_journal_paper_doi               10.1107/S1600536804026157
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C20 H16 N6, 4H2 O'
_chemical_formula_moiety         'C20 H16 N6, 4H2 O'
_chemical_formula_sum            'C20 H24 N6 O4'
_chemical_formula_weight         412.45
_chemical_name_systematic
;
1,4-Bis(1H-benzotriazol-1-ylmethyl))benzene tetrahydrate
;
_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                 91.160(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.8087(17)
_cell_length_b                   12.043(4)
_cell_length_c                   18.481(6)
_cell_measurement_reflns_used    1599
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      55.22
_cell_measurement_theta_min      4.04
_cell_volume                     1070.0(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SHELXTL (Bruker, 1998)'
_computing_molecular_graphics    'XP in SHELXTL'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0633
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6843
_diffrn_reflns_theta_full        27.61
_diffrn_reflns_theta_max         27.61
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.9909
_exptl_absorpt_correction_T_min  0.9747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.315
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.888
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2471
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.889
_refine_ls_R_factor_all          0.1399
_refine_ls_R_factor_gt           0.0688
_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^)+(0.1329P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1876
_refine_ls_wR_factor_ref         0.2277
_reflns_number_gt                1044
_reflns_number_total             2471
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6458.cif
_cod_data_source_block           I
_cod_original_cell_volume        1070.1(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2204462
_cod_database_fobs_code          2204462