#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/8/8101112.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_8101112 _journal_name_full 'Zeitschrift fur Kristallographie - NCS' _journal_year 2001 Structures' _publ_section_title ; Complex of N-(2-aminophenyl)-5-methylpyrazol-3-yl-acetate with zinc perchlorate. ; loop_ _publ_author_name ' Chkirate, K.' ' Regragui, R.' 'Essassi, E.M.' 'Pierrot, M.' _chemical_formula_moiety 'C24 H34 Cl2 N8 O12 Zn0.5 ' _chemical_formula_structural 'C24 H34 Cl2 N8 O12 Zn0.5 ' _chemical_formula_sum 'C24 H34 Cl2 N8 O12 Zn0.5 ' _symmetry_cell_setting 'Monoclinic' _symmetry_space_group_name_H-M 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz '+X,+Y,+Z' '-X,-Y,-Z' '-X,+Y+ 1/2,-Z+ 1/2' '+X,-Y+ 1/2,+Z+ 1/2' _cell_length_a 15.7901(6) _cell_length_b 11.5163(4) _cell_length_c 20.1992(6) _cell_angle_alpha 90.000(1) _cell_angle_beta 154.373(3) _cell_angle_gamma 90.000(1) _cell_volume 1588.6(1) _cell_measurement_temperature 298 _cell_formula_units_Z 2 _chemical_formula_weight 730.2 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type Zn1 0.5000 0.5000 0.5000 0.09028(6) 1.00 Uani Cl2 0.16334(3) 0.124315(13) 0.32866(2) 0.11718(9) 1.00 Uani O10 0.24214(7) 0.45208(4) 0.37904(6) 0.1294(3) 1.00 Uani O11 0.48512(6) 0.34200(3) 0.43897(5) 0.0979(2) 1.00 Uani O12 0.1326(2) 0.07352(14) 0.37663(17) 0.0627(4) 0.40 Uiso O13 0.14218(17) 0.03334(11) 0.36225(14) 0.0573(3) 0.50 Uiso O14 0.1962(3) 0.03847(15) 0.3062(2) 0.0715(5) 0.40 Uiso O15 0.0884(9) 0.1555(6) 0.2018(7) 0.0700(16) 0.10 Uiso O16 0.2849(5) 0.0645(2) 0.3650(4) 0.0435(6) 0.20 Uiso O17 0.3581(3) 0.1729(2) 0.4707(2) 0.0556(6) 0.30 Uiso O18 0.2144(6) 0.2265(2) 0.3959(4) 0.0675(8) 0.20 Uiso O19 -0.0269(4) 0.1822(2) 0.1989(3) 0.0668(7) 0.30 Uiso O20 -0.0158(5) 0.1354(3) 0.1643(4) 0.0784(9) 0.20 Uiso O21 0.0491(5) 0.2251(2) 0.2607(4) 0.0550(7) 0.20 Uiso O22 0.3124(3) 0.20761(13) 0.44962(18) 0.0447(4) 0.40 Uiso O23 0.1110(6) 0.0069(4) 0.2976(5) 0.1078(13) 0.10 Uiso O24 0.0089(4) 0.1921(2) 0.1998(3) 0.0626(6) 0.30 Uiso O25 0.1512(5) 0.0866(3) 0.2504(4) 0.0644(8) 0.20 Uiso O26 0.3660(7) 0.1002(4) 0.4480(6) 0.0528(11) 0.20 Uiso N1 0.69350(8) 0.46037(4) 0.76746(6) 0.0936(3) 1.00 Uani N2 0.66075(7) 0.41874(4) 0.68225(6) 0.0890(3) 1.00 Uani N8 0.58450(8) 0.16962(4) 0.47026(6) 0.1012(3) 1.00 Uani N9 0.54937(9) 0.34394(5) 0.34252(7) 0.1406(3) 1.00 Uani C3 0.75370(9) 0.31731(5) 0.74452(7) 0.0740(3) 1.00 Uani C4 0.84602(9) 0.29517(5) 0.86977(7) 0.0941(3) 1.00 Uani C5 0.80484(9) 0.38780(5) 0.88143(7) 0.0893(3) 1.00 Uani C6 0.75955(10) 0.24567(5) 0.68686(7) 0.1039(4) 1.00 Uani C7 0.59568(9) 0.25716(5) 0.52143(7) 0.0877(3) 1.00 Uani C10 0.44551(9) 0.23927(5) 0.26682(7) 0.0976(3) 1.00 Uani C11 0.45177(9) 0.15835(5) 0.32269(7) 0.0868(3) 1.00 Uani C12 0.33896(10) 0.05748(5) 0.23941(8) 0.1278(4) 1.00 Uani C13 0.22371(10) 0.03514(6) 0.10383(9) 0.1220(4) 1.00 Uani C14 0.22040(10) 0.11352(7) 0.05008(8) 0.1129(4) 1.00 Uani C15 0.32824(11) 0.21412(6) 0.12933(8) 0.1269(4) 1.00 Uani C16 0.86279(12) 0.41579(6) 0.99165(9) 0.1378(4) 1.00 Uani H1 0.6269 0.5291 0.7345 0.0575 1.00 Uiso H8 0.6613 0.1089 0.5340 0.0582 1.00 Uiso H12 0.3421 0.0027 0.2775 0.0690 1.00 Uiso H13 0.1433 -0.0331 0.0451 0.0694 1.00 Uiso H14 0.1450 0.0972 -0.0420 0.0694 1.00 Uiso H15 0.3242 0.2695 0.0910 0.0731 1.00 Uiso H4A 0.7947 0.2244 0.8517 0.0587 1.00 Uiso H4B 0.9841 0.2872 0.9600 0.0587 1.00 Uiso H6A 0.8763 0.2653 0.7446 0.0617 1.00 Uiso H6B 0.7630 0.1653 0.7008 0.0617 1.00 Uiso H9A 0.5612 0.3777 0.3097 0.0749 1.00 Uiso H9B 0.6812 0.3398 0.4568 0.0749 1.00 Uiso H10A 0.1059 0.4803 0.2864 0.0715 1.00 Uiso H10B 0.2092 0.3724 0.3606 0.0715 1.00 Uiso H16A 0.8081 0.4894 0.9654 0.0792 1.00 Uiso H16B 1.0028 0.4190 1.0939 0.0792 1.00 Uiso H16C 0.8132 0.3565 0.9856 0.0792 1.00 Uiso 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 Zn1 0.04341(6) 0.02851(5) 0.03303(6) 0.00914(5) 0.03450(6) 0.00707(4) Cl2 0.04704(9) 0.03218(8) 0.05314(11) -.00086(7) 0.04484(10) 0.00010(7) O10 0.0463(3) 0.0488(3) 0.0596(3) 0.0031(2) 0.0470(3) 0.0055(2) O11 0.0462(3) 0.0299(2) 0.0366(3) 0.00993(18) 0.0371(2) 0.00673(17) N1 0.0427(3) 0.0342(3) 0.0356(3) 0.0026(2) 0.0357(3) 0.0007(2) N2 0.0417(3) 0.0331(3) 0.0328(3) 0.0050(2) 0.0341(3) 0.0035(2) N8 0.0473(3) 0.0272(2) 0.0401(3) 0.0098(2) 0.0396(3) 0.0071(2) N9 0.0605(4) 0.0423(3) 0.0621(4) -.0049(3) 0.0572(4) -.0001(3) C3 0.0318(3) 0.0307(3) 0.0275(3) 0.0037(2) 0.0261(3) 0.0044(2) C4 0.0389(4) 0.0408(3) 0.0367(4) 0.0000(3) 0.0336(3) 0.0037(3) C5 0.0387(3) 0.0423(3) 0.0328(4) -.0031(3) 0.0325(3) -.0001(3) C6 0.0474(4) 0.0399(3) 0.0381(4) 0.0154(3) 0.0384(4) 0.0113(3) C7 0.0382(3) 0.0265(3) 0.0375(4) 0.0010(2) 0.0349(3) 0.0010(2) C10 0.0395(3) 0.0370(3) 0.0422(4) 0.0066(3) 0.0375(3) 0.0046(3) C11 0.0367(3) 0.0307(3) 0.0364(4) 0.0054(2) 0.0334(3) 0.0020(2) C12 0.0547(4) 0.0352(3) 0.0572(5) -.0029(3) 0.0519(4) -.0059(3) C13 0.0464(4) 0.0506(4) 0.0513(5) -.0041(3) 0.0430(4) -.0143(3) C14 0.0456(4) 0.0644(5) 0.0382(4) 0.0133(4) 0.0361(4) 0.0024(3) C15 0.0556(4) 0.0549(4) 0.0489(5) 0.0165(3) 0.0482(4) 0.0134(3) C16 0.0634(5) 0.0653(5) 0.0489(5) -.0074(4) 0.0523(5) -.0051(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag O11 C7 1.2382(7) . . ? N1 N2 1.3620(6) . . ? N1 C5 1.3382(8) . . ? N2 C3 1.3311(7) . . ? N8 C7 1.3367(7) . . ? N8 C11 1.4245(8) . . ? N9 C10 1.3995(8) . . ? C3 C4 1.3928(8) . . ? C3 C6 1.4967(8) . . ? C4 C5 1.3757(9) . . ? C5 C16 1.4913(9) . . ? C6 C7 1.5122(8) . . ? C10 C11 1.3965(8) . . ? C10 C15 1.3971(9) . . ? C11 C12 1.3960(8) . . ? C12 C13 1.3751(10) . . ? C13 C14 1.3760(10) . . ? C14 C15 1.3743(10) . . ?