#------------------------------------------------------------------------------ #$Date: 2012-02-03 17:16:24 +0000 (Fri, 03 Feb 2012) $ #$Revision: 32112 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/88/2008833.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2008833 loop_ _publ_author_name 'Cai, Hu' 'Hu, Huai-Ming' 'Chen, Wan-Zhi' 'Xu, Yan' 'You, Xiao-Zeng' _publ_section_title ; 1,4-Bis(4H-1,2,4-triazol-4-yl)benzene monohydrate ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first IUC9900082 _journal_volume 55 _journal_year 1999 _chemical_formula_moiety 'C10 H8 N6, H2 O' _chemical_formula_sum 'C10 H10 N6 O' _chemical_formula_weight 230.24 _chemical_name_common '1,4-bis(4H-1,2,4-triazol-4-yl)benzene monohydrate' _chemical_name_systematic ; 1,4-Phenylene-bis(1,3,4-triazole) monohydrate ; _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' _audit_creation_method SHELXL _cell_angle_alpha 90.00 _cell_angle_beta 98.28(3) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 13.770(3) _cell_length_b 9.491(2) _cell_length_c 8.205(2) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 14.0 _cell_measurement_theta_min 12.9 _cell_volume 1061.1(4) _computing_cell_refinement 'CAD-4 Software' _computing_data_collection 'CAD-4 Software (Enraf-Nonius, 1989)' _computing_data_reduction 'MolEN (Fair, 1990)' _computing_molecular_graphics 'XP (Siemens, 1994)' _computing_publication_material 'SHELXTL-Plus (Sheldrick, 1990b)' _computing_structure_refinement 'SHELXL93 (Sheldrick, 1993)' _computing_structure_solution 'SHELXS86 (Sheldrick, 1990a)' _diffrn_ambient_temperature 293(2) _diffrn_measurement_device 'Enraf-Nonius CAD-4' _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 0.023 _diffrn_reflns_av_sigmaI/netI 0.0550 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 0 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 1126 _diffrn_reflns_theta_max 25.95 _diffrn_reflns_theta_min 2.62 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 97 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.102 _exptl_absorpt_correction_T_max 0.999 _exptl_absorpt_correction_T_min 0.975 _exptl_absorpt_correction_type 'exipirical via \y scans' _exptl_absorpt_process_details '(North et al., 1968)' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.441 _exptl_crystal_density_method 'not measured' _exptl_crystal_description needle _exptl_crystal_F_000 480 _exptl_crystal_size_max 0.65 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.05 _refine_diff_density_max 0.179 _refine_diff_density_min -0.200 _refine_ls_extinction_coef 0.019(3) _refine_ls_extinction_method SHELXL93 _refine_ls_goodness_of_fit_all 0.992 _refine_ls_goodness_of_fit_ref 1.094 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 99 _refine_ls_number_reflns 1047 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.992 _refine_ls_restrained_S_obs 1.094 _refine_ls_R_factor_all 0.086 _refine_ls_R_factor_gt 0.052 _refine_ls_shift/esd_mean 0.000 _refine_ls_shift/su_max <0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_scheme 'calc w = 1/[\s^2^(Fo^2^)+(0.0723P)^2^] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_wR_factor_all 0.135 _refine_ls_wR_factor_ref 0.122 _reflns_number_gt 734 _reflns_number_total 1047 _reflns_observed_criterion I>2\s(I) _[local]_cod_data_source_file qa0144.cif _[local]_cod_data_source_block cha8 _[local]_cod_cif_authors_sg_H-M 'C 2/c' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_original_cell_volume 1061.3(4) _cod_database_code 2008833 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 N1 0.0291(10) 0.0462(11) 0.0428(11) 0.0045(8) 0.0153(8) 0.0010(9) N2 0.0425(12) 0.0607(14) 0.0658(15) 0.0092(10) 0.0232(11) -0.0071(11) N3 0.0389(11) 0.0605(14) 0.0740(15) 0.0064(10) 0.0276(11) 0.0058(12) C1 0.0395(14) 0.054(2) 0.0516(15) 0.0065(12) 0.0155(11) -0.0081(12) C2 0.0357(13) 0.0508(15) 0.062(2) -0.0010(11) 0.0211(12) 0.0037(13) C3 0.0245(10) 0.0452(13) 0.0361(12) 0.0051(9) 0.0120(9) 0.0010(10) C4 0.0320(12) 0.0423(13) 0.0498(14) -0.0013(10) 0.0170(10) 0.0052(11) C5 0.0364(13) 0.0373(13) 0.0507(14) 0.0038(10) 0.0144(11) 0.0026(11) O1W 0.062(2) 0.062(2) 0.188(4) 0.000 0.059(3) 0.000 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol N1 0.32821(12) 0.5899(2) 0.1127(2) 0.0384(5) Uani d . 1 . N N2 0.22747(15) 0.7127(2) 0.2397(3) 0.0548(7) Uani d . 1 . N N3 0.1800(2) 0.5919(2) 0.1776(3) 0.0559(7) Uani d . 1 . N C1 0.3147(2) 0.7087(3) 0.1969(3) 0.0474(7) Uani d . 1 . C H1A 0.364(2) 0.779(3) 0.220(4) 0.064(8) Uiso d . 1 . H C2 0.2416(2) 0.5217(3) 0.1028(3) 0.0481(7) Uani d . 1 . C H2B 0.229(2) 0.431(3) 0.040(3) 0.074(9) Uiso d . 1 . H C3 0.41570(14) 0.5440(2) 0.0536(3) 0.0345(6) Uani d . 1 . C C4 0.4374(2) 0.4025(3) 0.0552(3) 0.0403(6) Uani d . 1 . C H4A 0.3957(17) 0.337(3) 0.095(3) 0.043(7) Uiso d . 1 . H C5 0.5227(2) 0.3574(3) 0.0008(3) 0.0407(6) Uani d . 1 . C H5A 0.5406(17) 0.257(3) 0.006(3) 0.040(6) Uiso d . 1 . H O1W 0 0.4557(4) 0.2500 0.1003(15) Uani d S 1 . O H1WA 0.049(3) 0.512(5) 0.231(5) 0.128(16) Uiso d . 1 . H loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag N1 C1 . 1.349(3) yes N1 C2 . 1.350(3) yes N1 C3 . 1.430(3) yes N2 C1 . 1.300(3) yes N2 N3 . 1.380(3) yes N3 C2 . 1.300(3) yes C3 C4 . 1.376(3) yes C3 C5 5_665 1.379(3) no C4 C5 . 1.383(3) yes C5 C3 5_665 1.379(3) yes loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C1 N1 C2 . . 104.3(2) yes C1 N1 C3 . . 127.8(2) yes C2 N1 C3 . . 127.9(2) yes C1 N2 N3 . . 106.5(2) yes C2 N3 N2 . . 107.1(2) yes N2 C1 N1 . . 111.3(2) yes N3 C2 N1 . . 110.9(2) yes C4 C3 C5 . 5_665 121.5(2) yes C4 C3 N1 . . 119.2(2) yes C5 C3 N1 5_665 . 119.3(2) yes C3 C4 C5 . . 119.5(2) yes C3 C5 C4 5_665 . 119.0(2) yes