#------------------------------------------------------------------------------ #$Date: 2017-10-13 03:08:28 +0300 (Fri, 13 Oct 2017) $ #$Revision: 201955 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/00/80/2008098.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_2008098 loop_ _publ_author_name 'Takehiro Matsunaga' 'Yoshio Ohno' 'Yoshiaki Akutsu' 'Mitsuru Arai' 'Masamitsu Tamura' 'Mitsuaki Iida' _publ_section_title ; 1-Phenyltetrazole ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 129 _journal_page_last 131 _journal_paper_doi 10.1107/S0108270198009718 _journal_volume 55 _journal_year 1999 _chemical_formula_moiety 'C7 H6 N4' _chemical_formula_sum 'C7 H6 N4' _chemical_formula_weight 146.15 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yab' _symmetry_space_group_name_H-M 'P 1 21/a 1' _cell_angle_alpha 90 _cell_angle_beta 97.50(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 15.146(6) _cell_length_b 10.936(4) _cell_length_c 4.3280(10) _cell_measurement_reflns_used 17 _cell_measurement_temperature 296 _cell_measurement_theta_max 12.27 _cell_measurement_theta_min 8.37 _cell_volume 710.7(4) _computing_cell_refinement 'CRYSTAN-GM (Mackay et al., 1995)' _computing_data_collection 'MacScience MXC18K software' _computing_data_reduction 'maXus (Mackay et al., 1998)' _computing_molecular_graphics 'ORTEPII (Johnson, 1976)' _computing_publication_material 'CRYSTAN-GM and maXus' _computing_structure_refinement maXus _computing_structure_solution 'SIR92 (Altomare et al., 1994)' _diffrn_measurement_device_type 'MacScience MXC18' _diffrn_measurement_method '\w scans with profile analysis' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.027 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 0 _diffrn_reflns_limit_l_min -5 _diffrn_reflns_number 1999 _diffrn_reflns_theta_full 27.5 _diffrn_reflns_theta_max 27.5 _diffrn_standards_decay_% 1.053 _diffrn_standards_interval_count 100 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.092 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.3659 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_size_max 0.70 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.10 _refine_diff_density_max 0.16 _refine_diff_density_min -0.20 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.406 _refine_ls_hydrogen_treatment noref _refine_ls_number_parameters 100 _refine_ls_number_reflns 1014 _refine_ls_R_factor_gt 0.053 _refine_ls_shift/su_max 0.0447 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = exp[5(sin\p)^2^/\l^2^]/[\s^2^(Fo) + 0.0009|Fo|^2^]' _refine_ls_weighting_scheme sigma _refine_ls_wR_factor_ref 0.041 _reflns_number_gt 1014 _reflns_number_total 1403 _reflns_threshold_expression F<2\s(F) _cod_data_source_file oa1063.cif _cod_data_source_block oa1063 _cod_depositor_comments ; The following automatic conversions were performed: '_atom_site_thermal_displace_type' tag value 'Uij' was replaced with 'Uani' value 11 times. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana ; _cod_original_sg_symbol_H-M 'P 21/a' _cod_database_code 2008098 loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z 1/2-x,1/2+y,-z -x,-y,-z 1/2+x,1/2-y,+z 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 C1 0.0565(7) 0.0618(8) 0.0779(8) 0.0009(6) 0.0187(6) -.0014(6) C2 0.0479(6) 0.0451(6) 0.0441(6) -.0022(5) 0.0068(5) -.0081(5) C3 0.0551(7) 0.0562(7) 0.0649(7) 0.0058(5) 0.0134(5) -.0077(6) C4 0.0565(7) 0.0808(8) 0.0721(8) 0.0007(6) 0.0186(6) -.0219(7) C5 0.0693(8) 0.0763(9) 0.0627(8) -.0188(7) 0.0189(6) -.0141(6) C7 0.0538(6) 0.0488(7) 0.0627(7) 0.0014(5) 0.0094(5) -.0034(5) N1 0.0508(5) 0.0415(5) 0.0547(5) 0.0030(4) 0.0099(4) -.0042(4) N2 0.0750(7) 0.0465(6) 0.0929(7) 0.0049(5) 0.0246(5) 0.0083(5) C6 0.0725(8) 0.0548(7) 0.0680(7) -.0108(6) 0.0089(6) -.0008(6) N4 0.0636(6) 0.0732(7) 0.0940(8) -.0106(5) 0.0262(5) 0.0016(6) N3 0.0772(7) 0.0610(7) 0.0972(8) -.0093(6) 0.0238(6) 0.0094(6) 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_occupancy C1 0.25686(7) 0.67620(10) 0.4358(2) 0.0653(7) Uani 1.00 C2 0.39375(6) 0.70214(8) 0.1671(2) 0.0459(5) Uani 1.00 C3 0.47532(6) 0.64798(8) 0.1457(2) 0.0589(6) Uani 1.00 C4 0.53456(6) 0.71120(10) -0.0183(2) 0.0697(7) Uani 1.00 C5 0.51323(7) 0.82320(10) -0.1518(2) 0.0693(7) Uani 1.00 C7 0.37104(6) 0.81408(9) 0.0373(2) 0.0554(6) Uani 1.00 N1 0.33215(5) 0.63807(7) 0.3325(2) 0.0492(5) Uani 1.00 N2 0.34476(5) 0.52046(7) 0.4205(2) 0.0714(6) Uani 1.00 C6 0.43133(7) 0.87506(9) -0.1243(2) 0.0655(7) Uani 1.00 N4 0.22249(5) 0.58693(9) 0.5792(2) 0.0767(6) Uani 1.00 N3 0.27853(6) 0.49099(9) 0.5681(2) 0.0784(7) Uani 1.00 H1 0.23890 0.75080 0.38950 0.08600 Uiso 1.00 H6 0.41673 0.95356 -0.21619 0.07700 Uiso 1.00 H3 0.48942 0.56888 0.23482 0.08000 Uiso 1.00 H4 0.59166 0.67619 -0.03542 0.10100 Uiso 1.00 H5 0.55473 0.86594 -0.26260 0.09000 Uiso 1.00 H7 0.3168 0.8524 0.050 0.075 Uiso 1.00 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0.003 0.002 'International Tables' N 0.006 0.003 'International Tables' H 0.000 0.000 'International Tables' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag N1 C1 N4 109.60(10) yes C3 C2 C7 122.20(10) no C3 C2 N1 118.00(10) yes C7 C2 N1 119.80(10) yes C2 C3 C4 117.40(10) no C3 C4 C5 121.50(10) no C4 C5 C6 119.50(10) no C2 C7 C6 119.20(10) no C1 N1 C2 130.60(10) yes C1 N1 N2 107.30(10) yes C2 N1 N2 122.10(10) yes N1 N2 N3 106.60(10) yes C5 C6 C7 120.10(10) no C1 N4 N3 105.80(10) yes N2 N3 N4 110.70(10) yes N1 C1 H(1) 117.7(2) no N4 C1 H(1) 132.6(2) no C2 C3 H(3) 120.80(10) no C4 C3 H(3) 121.70(10) no C3 C4 H(4) 119.2(2) no C5 C4 H(4) 119.3(2) no C4 C5 H(5) 120.7(2) no C6 C5 H(5) 119.8(2) no C2 C7 H(7) 123.7(5) no C6 C7 H(7) 117.2(5) no C5 C6 H(6) 119.40(10) no C7 C6 H(6) 120.40(10) no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C1 N1 . . 1.344(2) yes C1 N4 . . 1.302(2) yes C2 C3 . . 1.384(2) no C2 C7 . . 1.372(2) no C2 N1 . . 1.431(2) yes C3 C4 . . 1.398(2) no C4 C5 . . 1.375(2) no C5 C6 . . 1.383(2) no C7 C6 . . 1.391(2) no N1 N2 . . 1.348(2) yes N2 N3 . . 1.298(2) yes N4 N3 . . 1.354(2) yes C1 H(1) . . 0.875(2) no C3 H(3) . . 0.9600(10) no C4 H(4) . . 0.9570(10) no C5 H(5) . . 0.960(2) no C7 H(7) . . 0.930(8) no C6 H(6) . . 0.9600(10) no loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag N4 C1 N1 C2 -179.1(2) yes N4 C1 N1 N2 -0.80(10) yes N1 C1 N4 N3 0.70(10) yes C7 C2 C3 C4 -0.80(10) no C3 C2 C7 C6 0.70(10) no C3 C2 N1 C1 166.8(2) yes N1 C2 C3 C4 179.6(2) yes C3 C2 N1 N2 -11.20(10) yes C7 C2 N1 C1 -12.80(10) yes C7 C2 N1 N2 169.1(2) yes N1 C2 C7 C6 -179.6(2) yes C2 C3 C4 C5 0.50(10) no C3 C4 C5 C6 -0.10(10) no C4 C5 C6 C7 0.00(10) no C2 C7 C6 C5 -0.30(10) no C1 N1 N2 N3 0.50(10) yes C2 N1 N2 N3 179.0(2) yes N1 N2 N3 N4 0.00(10) yes C1 N4 N3 N2 -0.40(10) yes loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 ChemSpider 122096