#------------------------------------------------------------------------------ #$Date: 2012-02-26 23:34:47 +0200 (Sun, 26 Feb 2012) $ #$Revision: 35909 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/01/54/7015495.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7015495 loop_ _publ_author_name 'Yong, Guo-Ping' 'Li, Ying-Zhou' 'Li, Chong-Fu' 'Zhang, Yi-Man' 'She, Wen-Long' _publ_section_title ; New metal-anion radical framework materials: Co(II) compounds showing ferromagnetic to antiferromagnetic phase transition at about 344 K, and Zn(II) compounds exhibiting terminal anion ligand induced direct white-light-emission. ; _journal_issue 16 _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_page_first 4131 _journal_page_last 4139 _journal_volume 40 _journal_year 2011 _chemical_formula_sum 'C15 H10 N4 O3 Zn' _chemical_formula_weight 359.64 _chemical_name_systematic ; ? ; _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 94.418(3) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 11.2486(3) _cell_length_b 7.9854(2) _cell_length_c 15.4505(5) _cell_measurement_temperature 293(2) _cell_volume 1383.71(7) _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _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 0.0311 _diffrn_reflns_av_sigmaI/netI 0.0564 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 7429 _diffrn_reflns_theta_full 26.37 _diffrn_reflns_theta_max 26.37 _diffrn_reflns_theta_min 2.87 _exptl_absorpt_coefficient_mu 1.797 _exptl_absorpt_correction_T_max 0.5241 _exptl_absorpt_correction_T_min 0.4920 _exptl_absorpt_correction_type multi-scan _exptl_crystal_density_diffrn 1.726 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 728 _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.38 _exptl_crystal_size_min 0.36 _refine_diff_density_max 1.166 _refine_diff_density_min -1.333 _refine_diff_density_rms 0.094 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.017 _refine_ls_hydrogen_treatment none _refine_ls_matrix_type full _refine_ls_number_parameters 208 _refine_ls_number_reflns 2819 _refine_ls_number_restraints 23 _refine_ls_restrained_S_all 1.161 _refine_ls_R_factor_all 0.0766 _refine_ls_R_factor_gt 0.0512 _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^)+(0.0898P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1442 _refine_ls_wR_factor_ref 0.1506 _reflns_number_gt 1891 _reflns_number_total 2819 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file c0dt01667e.txt _[local]_cod_data_source_block 1 _[local]_cod_cif_authors_sg_H-M P2(1)/n _cod_database_code 7015495 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.61731(5) 0.22047(8) 0.25049(4) 0.0407(3) Uani 1 1 d U . . O1 O 0.7345(3) 0.0415(4) 0.2639(2) 0.0501(10) Uani 1 1 d . . . N2 N 0.6646(3) 0.4832(5) 0.4849(3) 0.0410(11) Uani 1 1 d . . . N1 N 0.6490(4) 0.3155(5) 0.3703(3) 0.0391(10) Uani 1 1 d . . . C8 C 0.7668(4) 0.0740(6) 0.4206(3) 0.0367(12) Uani 1 1 d . . . C6 C 0.7250(4) 0.3367(7) 0.5094(4) 0.0431(13) Uani 1 1 d . . . H6A H 0.7640 0.3123 0.5632 0.052 Uiso 1 1 calc R . . C14 C 0.7771(4) -0.0018(6) 0.3401(4) 0.0383(12) Uani 1 1 d . . . C7 C 0.7148(4) 0.2361(6) 0.4374(4) 0.0358(11) Uani 1 1 d . . . C1 C 0.6211(4) 0.4677(6) 0.4000(4) 0.0408(13) Uani 1 1 d . . . C5 C 0.6454(5) 0.6269(7) 0.5318(4) 0.0531(15) Uani 1 1 d . . . H5A H 0.6737 0.6345 0.5898 0.064 Uiso 1 1 calc R . . C4 C 0.5859(6) 0.7546(7) 0.4931(5) 0.0602(19) Uani 1 1 d . . . H4A H 0.5716 0.8507 0.5247 0.072 Uiso 1 1 calc R . . C3 C 0.5449(6) 0.7451(7) 0.4054(5) 0.0624(19) Uani 1 1 d . . . H3A H 0.5060 0.8360 0.3783 0.075 Uiso 1 1 calc R . . C2 C 0.5619(5) 0.6033(7) 0.3602(4) 0.0563(16) Uani 1 1 d . . . H2A H 0.5338 0.5965 0.3021 0.068 Uiso 1 1 calc R . . O2 O 0.4711(4) 0.0854(6) 0.2352(3) 0.0760(9) Uani 1 1 d U . . C15 C 0.3752(6) 0.1444(10) 0.2431(5) 0.0730(10) Uani 1 1 d U . . H15 H 0.3087 0.0758 0.2455 0.088 Uiso 1 1 calc R . . O3 O 0.3651(5) 0.3009(7) 0.2481(4) 0.0958(13) Uani 1 1 d U . . N4 N 0.8299(3) -0.0282(5) 0.4813(3) 0.0370(10) Uani 1 1 d . . . N3 N 0.8476(3) -0.1426(5) 0.3513(3) 0.0387(10) Uani 1 1 d . . . C12 C 0.9440(5) -0.2786(7) 0.4828(4) 0.0491(14) Uani 1 1 d . . . H12A H 0.9780 -0.3663 0.4537 0.059 Uiso 1 1 calc R . . C13 C 0.8776(4) -0.1588(6) 0.4370(4) 0.0376(12) Uani 1 1 d . . . C9 C 0.8442(5) -0.0207(7) 0.5695(4) 0.0491(14) Uani 1 1 d . . . H9A H 0.8100 0.0663 0.5989 0.059 Uiso 1 1 calc R . . C11 C 0.9600(5) -0.2683(7) 0.5723(4) 0.0552(16) Uani 1 1 d . . . H11A H 1.0058 -0.3480 0.6036 0.066 Uiso 1 1 calc R . . C10 C 0.9085(5) -0.1409(7) 0.6144(4) 0.0538(15) Uani 1 1 d . . . H10A H 0.9174 -0.1360 0.6747 0.065 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zn1 0.0514(4) 0.0387(4) 0.0317(4) 0.0022(3) 0.0026(3) 0.0006(3) O1 0.079(3) 0.044(2) 0.027(2) -0.0009(17) 0.0012(18) 0.0185(19) N2 0.042(2) 0.037(2) 0.044(3) -0.008(2) 0.005(2) -0.0015(18) N1 0.047(2) 0.036(2) 0.034(3) -0.0016(19) 0.0074(19) 0.0007(18) C8 0.045(3) 0.035(3) 0.030(3) 0.001(2) 0.001(2) -0.001(2) C6 0.048(3) 0.044(3) 0.037(3) -0.006(3) 0.000(2) 0.004(2) C14 0.046(3) 0.039(3) 0.030(3) 0.000(2) 0.004(2) -0.001(2) C7 0.039(3) 0.037(3) 0.033(3) -0.004(2) 0.006(2) -0.004(2) C1 0.041(3) 0.040(3) 0.042(4) -0.001(3) 0.009(2) -0.003(2) C5 0.051(3) 0.050(4) 0.059(4) -0.021(3) 0.009(3) -0.005(3) C4 0.054(3) 0.044(4) 0.085(6) -0.020(3) 0.023(3) -0.001(3) C3 0.062(4) 0.044(4) 0.083(6) 0.011(3) 0.018(4) 0.010(3) C2 0.069(4) 0.052(4) 0.050(4) 0.008(3) 0.014(3) 0.014(3) O2 0.0686(10) 0.0785(12) 0.0806(15) -0.0043(11) 0.0047(10) -0.0128(8) C15 0.0656(10) 0.0810(13) 0.0723(16) -0.0008(11) 0.0051(11) -0.0086(10) O3 0.0991(16) 0.0904(13) 0.0980(18) 0.0013(11) 0.0076(11) 0.0043(10) N4 0.046(2) 0.038(2) 0.027(3) 0.0003(19) 0.0000(18) -0.0040(18) N3 0.049(2) 0.030(2) 0.036(3) -0.0013(19) 0.0011(19) 0.0026(19) C12 0.058(3) 0.042(3) 0.046(4) 0.000(3) -0.002(3) 0.001(3) C13 0.043(3) 0.033(2) 0.036(3) -0.003(2) -0.001(2) -0.004(2) C9 0.064(3) 0.046(3) 0.037(4) -0.003(3) 0.000(3) -0.004(3) C11 0.065(4) 0.048(3) 0.050(4) 0.009(3) -0.012(3) 0.001(3) C10 0.069(4) 0.056(4) 0.034(4) 0.004(3) -0.013(3) -0.005(3) 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' Zn Zn 0.2839 1.4301 '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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Zn1 O2 99.42(19) . . ? O1 Zn1 N3 108.39(16) . 2_655 ? O2 Zn1 N3 115.06(19) . 2_655 ? O1 Zn1 N1 96.24(16) . . ? O2 Zn1 N1 113.96(19) . . ? N3 Zn1 N1 119.45(17) 2_655 . ? C14 O1 Zn1 119.9(3) . . ? C1 N2 C5 121.2(5) . . ? C1 N2 C6 108.4(4) . . ? C5 N2 C6 130.4(5) . . ? C1 N1 C7 106.6(4) . . ? C1 N1 Zn1 128.8(4) . . ? C7 N1 Zn1 124.4(3) . . ? C14 C8 N4 105.8(4) . . ? C14 C8 C7 127.5(5) . . ? N4 C8 C7 126.3(5) . . ? C7 C6 N2 105.3(5) . . ? C7 C6 H6A 127.4 . . ? N2 C6 H6A 127.4 . . ? O1 C14 N3 120.3(5) . . ? O1 C14 C8 130.5(5) . . ? N3 C14 C8 109.2(5) . . ? C6 C7 N1 110.2(4) . . ? C6 C7 C8 131.2(5) . . ? N1 C7 C8 118.4(5) . . ? N1 C1 N2 109.4(5) . . ? N1 C1 C2 132.1(6) . . ? N2 C1 C2 118.5(5) . . ? C4 C5 N2 119.5(6) . . ? C4 C5 H5A 120.3 . . ? N2 C5 H5A 120.3 . . ? C5 C4 C3 120.5(5) . . ? C5 C4 H4A 119.7 . . ? C3 C4 H4A 119.7 . . ? C2 C3 C4 119.8(6) . . ? C2 C3 H3A 120.1 . . ? C4 C3 H3A 120.1 . . ? C3 C2 C1 120.4(6) . . ? C3 C2 H2A 119.8 . . ? C1 C2 H2A 119.8 . . ? C15 O2 Zn1 121.7(5) . . ? O2 C15 O3 119.0(7) . . ? O2 C15 H15 120.5 . . ? O3 C15 H15 120.5 . . ? C9 N4 C13 120.7(5) . . ? C9 N4 C8 131.5(4) . . ? C13 N4 C8 107.8(4) . . ? C13 N3 C14 107.5(4) . . ? C13 N3 Zn1 132.6(3) . 2_645 ? C14 N3 Zn1 119.9(4) . 2_645 ? C11 C12 C13 119.8(5) . . ? C11 C12 H12A 120.1 . . ? C13 C12 H12A 120.1 . . ? N3 C13 N4 109.7(4) . . ? N3 C13 C12 131.1(5) . . ? N4 C13 C12 119.1(5) . . ? N4 C9 C10 119.8(5) . . ? N4 C9 H9A 120.1 . . ? C10 C9 H9A 120.1 . . ? C12 C11 C10 119.7(6) . . ? C12 C11 H11A 120.1 . . ? C10 C11 H11A 120.1 . . ? C9 C10 C11 120.8(6) . . ? C9 C10 H10A 119.6 . . ? C11 C10 H10A 119.6 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Zn1 O1 1.944(3) . ? Zn1 O2 1.966(4) . ? Zn1 N3 1.981(4) 2_655 ? Zn1 N1 2.008(4) . ? O1 C14 1.284(6) . ? N2 C1 1.370(7) . ? N2 C5 1.383(6) . ? N2 C6 1.391(6) . ? N1 C1 1.344(6) . ? N1 C7 1.381(7) . ? C8 C14 1.396(7) . ? C8 N4 1.396(6) . ? C8 C7 1.452(6) . ? C6 C7 1.370(7) . ? C6 H6A 0.9300 . ? C14 N3 1.379(6) . ? C1 C2 1.390(7) . ? C5 C4 1.335(9) . ? C5 H5A 0.9300 . ? C4 C3 1.399(10) . ? C4 H4A 0.9300 . ? C3 C2 1.352(8) . ? C3 H3A 0.9300 . ? C2 H2A 0.9300 . ? O2 C15 1.193(7) . ? C15 O3 1.258(10) . ? C15 H15 0.9300 . ? N4 C9 1.361(7) . ? N4 C13 1.379(6) . ? N3 C13 1.346(7) . ? N3 Zn1 1.981(4) 2_645 ? C12 C11 1.383(8) . ? C12 C13 1.377(7) . ? C12 H12A 0.9300 . ? C9 C10 1.360(8) . ? C9 H9A 0.9300 . ? C11 C10 1.361(8) . ? C11 H11A 0.9300 . ? C10 H10A 0.9300 . ? 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O2 Zn1 O1 C14 -98.8(4) . . . . ? N3 Zn1 O1 C14 140.7(4) 2_655 . . . ? N1 Zn1 O1 C14 16.8(4) . . . . ? O1 Zn1 N1 C1 161.3(4) . . . . ? O2 Zn1 N1 C1 -95.5(4) . . . . ? N3 Zn1 N1 C1 46.1(4) 2_655 . . . ? O1 Zn1 N1 C7 -12.9(4) . . . . ? O2 Zn1 N1 C7 90.3(4) . . . . ? N3 Zn1 N1 C7 -128.1(4) 2_655 . . . ? C1 N2 C6 C7 -0.4(5) . . . . ? C5 N2 C6 C7 179.3(5) . . . . ? Zn1 O1 C14 N3 171.2(3) . . . . ? Zn1 O1 C14 C8 -10.2(7) . . . . ? N4 C8 C14 O1 179.3(5) . . . . ? C7 C8 C14 O1 -7.9(9) . . . . ? N4 C8 C14 N3 -1.9(5) . . . . ? C7 C8 C14 N3 170.9(4) . . . . ? N2 C6 C7 N1 -0.8(5) . . . . ? N2 C6 C7 C8 174.5(5) . . . . ? C1 N1 C7 C6 1.7(5) . . . . ? Zn1 N1 C7 C6 177.0(3) . . . . ? C1 N1 C7 C8 -174.3(4) . . . . ? Zn1 N1 C7 C8 1.0(6) . . . . ? C14 C8 C7 C6 -162.5(5) . . . . ? N4 C8 C7 C6 8.9(8) . . . . ? C14 C8 C7 N1 12.5(7) . . . . ? N4 C8 C7 N1 -176.1(4) . . . . ? C7 N1 C1 N2 -2.0(5) . . . . ? Zn1 N1 C1 N2 -177.0(3) . . . . ? C7 N1 C1 C2 176.3(5) . . . . ? Zn1 N1 C1 C2 1.3(8) . . . . ? C5 N2 C1 N1 -178.3(4) . . . . ? C6 N2 C1 N1 1.5(5) . . . . ? C5 N2 C1 C2 3.2(7) . . . . ? C6 N2 C1 C2 -177.1(4) . . . . ? C1 N2 C5 C4 -1.7(7) . . . . ? C6 N2 C5 C4 178.6(5) . . . . ? N2 C5 C4 C3 -1.1(8) . . . . ? C5 C4 C3 C2 2.3(9) . . . . ? C4 C3 C2 C1 -0.8(9) . . . . ? N1 C1 C2 C3 179.9(5) . . . . ? N2 C1 C2 C3 -1.9(8) . . . . ? O1 Zn1 O2 C15 163.6(6) . . . . ? N3 Zn1 O2 C15 -80.9(6) 2_655 . . . ? N1 Zn1 O2 C15 62.4(6) . . . . ? Zn1 O2 C15 O3 11.1(10) . . . . ? C14 C8 N4 C9 -175.8(5) . . . . ? C7 C8 N4 C9 11.4(8) . . . . ? C14 C8 N4 C13 1.1(5) . . . . ? C7 C8 N4 C13 -171.8(4) . . . . ? O1 C14 N3 C13 -179.0(4) . . . . ? C8 C14 N3 C13 2.0(5) . . . . ? O1 C14 N3 Zn1 -0.3(6) . . . 2_645 ? C8 C14 N3 Zn1 -179.2(3) . . . 2_645 ? C14 N3 C13 N4 -1.4(5) . . . . ? Zn1 N3 C13 N4 -179.9(3) 2_645 . . . ? C14 N3 C13 C12 178.5(5) . . . . ? Zn1 N3 C13 C12 -0.1(8) 2_645 . . . ? C9 N4 C13 N3 177.4(4) . . . . ? C8 N4 C13 N3 0.2(5) . . . . ? C9 N4 C13 C12 -2.4(7) . . . . ? C8 N4 C13 C12 -179.7(4) . . . . ? C11 C12 C13 N3 -178.6(5) . . . . ? C11 C12 C13 N4 1.2(8) . . . . ? C13 N4 C9 C10 1.6(7) . . . . ? C8 N4 C9 C10 178.0(5) . . . . ? C13 C12 C11 C10 0.9(9) . . . . ? N4 C9 C10 C11 0.6(8) . . . . ? C12 C11 C10 C9 -1.9(9) . . . . ?