1,4-Bis(5-methyl-1<i>H</i>-1,2,4-triazol-3-yl)benzene tetrahydrate
Zhu, Ai-Xin; Chen, Xiu-Li; Li, Zhen; Du, Yuan-Chao; Wang, Hong-Can; Acta Crystallographica Section E 67 (2011) o1255–; doi:10.1107/S1600536811015133

data_2230038
_publ_section_title
;
 1,4-Bis(5-methyl-1<i>H</i>-1,2,4-triazol-3-yl)benzene tetrahydrate
;
_journal_coeditor_code           IM2280
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1255
_journal_paper_doi               10.1107/S1600536811015133
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C12 H12 N6, 4H2 O'
_chemical_formula_moiety         'C12 H12 N6, 4(H2 O)'
_chemical_formula_sum            'C12 H20 N6 O4'
_chemical_formula_weight         312.34
_chemical_name_common
;
1,4-Bis(5-methyl-1<i>H</i>-1,2,4-triazol-3-yl)benzene tetrahydrate
;
_chemical_name_systematic
;
5-methyl-3-[4-(5-methyl-1<i>H</i>-1,2,4-triazol-3-yl)phenyl]-1<i>H</i>-
1,2,4-triazole tetrahydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 100.893(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7343(19)
_cell_length_b                   13.937(2)
_cell_length_c                   9.0648(14)
_cell_measurement_temperature    293(2)
_cell_volume                     1579.8(4)
_computing_cell_refinement       'SMART [SAINT?] (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SMART [SAINT?] (Bruker, 2004)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       \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  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4670
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  0.9920
_exptl_absorpt_correction_T_min  0.9656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.248
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         1542
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0518
_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^)+(0.0816P)^2^+0.7602P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1395
_refine_ls_wR_factor_ref         0.1477
_reflns_number_gt                1286
_reflns_number_total             1542
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2280.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2230038
_cod_database_fobs_code          2230038