5-{4'-[(5-Benzyl-2<i>H</i>-tetrazol-2-yl)methyl]biphenyl-2-yl}-1<i>H</i>-tetrazole monohydrate
Meti, Gangadhar Y.; Jeyaseelan, S.; Kamble, R. R.; Dorababu, Atakuri; Devarajegowda, H. C.; Acta Crystallographica Section E 69 (2013) o743–o744; doi:10.1107/S1600536813009963

data_2237871
_publ_section_title
;
 5-{4'-[(5-Benzyl-2<i>H</i>-tetrazol-2-yl)methyl]biphenyl-2-yl}-1<i>H</i>-tetrazole
 monohydrate
;
_journal_coeditor_code           HG5301
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o743
_journal_page_last               o744
_journal_paper_doi               10.1107/S1600536813009963
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C22 H18 N8, H2 O1'
_chemical_formula_moiety         'C22 H18 N8, H2 O1'
_chemical_formula_sum            'C22 H20 N8 O'
_chemical_formula_weight         412.45
_chemical_melting_point          393
_chemical_name_systematic
'5-{4'-[(5-Benzyl-2<i>H</i>-tetrazol-2-yl)methyl]biphenyl-2-yl}-1<i>H</i>-tetrazole monohydrate'
_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   difmap
_atom_sites_solution_primary     direct
_audit_creation_method           CRYSTALS_ver_14.40
_cell_angle_alpha                90
_cell_angle_beta                 97.153(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.7659(4)
_cell_length_b                   7.6507(3)
_cell_length_c                   18.2922(5)
_cell_measurement_reflns_used    3923
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.85
_cell_measurement_theta_min      1.39
_cell_volume                     2050.38(11)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2012)'
_computing_publication_material  'CAMERON (Watkin <i>et al.</i>, 1996)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>, 2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       \w/2\q
_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  0.026
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18220
_diffrn_reflns_theta_full        25.328
_diffrn_reflns_theta_max         25.845
_diffrn_reflns_theta_min         1.390
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7700
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.41
_refine_ls_extinction_coef       194(8)
_refine_ls_extinction_method     'Larson (1970), eq. 22'
_refine_ls_goodness_of_fit_ref   1.0006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3881
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.0003916
_refine_ls_shift/su_mean         0.0000339
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
 Method = Robust Weighting (Prince, 1982)
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
 A~i~ are:
 2.08 2.65 0.641
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1068
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1065
_reflns_number_gt                3469
_reflns_number_total             3923
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5301.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C22 H20 N8 O1'
_cod_database_code               2237871
_cod_database_fobs_code          2237871