#------------------------------------------------------------------------------ #$Date: 2008-03-16 20:18:53 +0000 (Sun, 16 Mar 2008) $ #$Revision: 281 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003206.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_2003206 ##_journal_name_full 'Acta Crystallographica' ##_journal_volume C51 ##_journal_year 1995 ##_journal_page_first 244 ##_journal_page_last 245 ##_publ_section_title ##; ##Bis(L-prolinato-N,O)zinc(II) ##; ##loop_ ##_publ_author_name ##'Chew-Hee Ng' ##'Hoong-Kun Fun' ##'Soon-Beng Teo' ##'Siang-Guan Teoh' ##'K. Chinnakali' ##_chemical_formula_sum 'C10 H14 N2 O4 Zn' ##_chemical_formula_weight 291.6 ##loop_ ## _symmetry_equiv_pos_as_xyz ## 'x,y,z' ## '2-x,y-1/2,-z' ##_symmetry_space_group_name_H-M 'P 1 21 1' ##_cell_length_a 9.609(5) ##_cell_length_b 5.648(3) ##_cell_length_c 10.491(5) ##_cell_angle_alpha 90. ##_cell_angle_beta 91.63(4) ##_cell_angle_gamma 90. ##_cell_volume 569.1(5) ##_cell_formula_units_Z 2 ##_exptl_crystal_density_diffrn 1.702 ##_exptl_crystal_density_meas 1.695 ##_diffrn_radiation_type 'MoK\a' ##_diffrn_radiation_wavelength 0.71069 ##_cell_measurement_reflns_used 50 ##_cell_measurement_theta_min 7.5 ##_cell_measurement_theta_max 17.5 ##_exptl_absorpt_coefficient_mu 2.162 ##_cell_measurement_temperature 298 ##_exptl_crystal_description 'Plate' ##_exptl_crystal_size_max 0.5 ##_exptl_crystal_size_mid 0.2 ##_exptl_crystal_size_min 0.1 ##_exptl_crystal_size_rad ? ##_exptl_crystal_colour 'Colorless' loop_ _publ_author_name 'R. E. Banks' 'W. J. Jondi' 'R. G. Pritchard' 'A. E. Tipping' _chemical_formula_moiety ' C13 H8 F4 N2 O1 ' _chemical_formula_sum ' C13 H8 F4 N2 O1 ' _chemical_formula_structural ' C13 H8 F4 N2 O1 ' _chemical_formula_analytical ? _chemical_formula_weight 284.21 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' 1/2+x,1/2-y,1/2+z 1/2-x,1/2+y,1/2-z -x,-y,-z _symmetry_space_group_name_H-M 'P 21/n' _cell_length_a 13.579(3) _cell_length_b 11.107(2) _cell_length_c 8.299(1) _cell_angle_alpha 90 _cell_angle_beta 105.90(1) _cell_angle_gamma 90 _cell_volume 1203.8(8) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.568 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 16.2 _cell_measurement_theta_max 24.5 _exptl_absorpt_coefficient_mu 0.1365 _cell_measurement_temperature 296 _exptl_crystal_description 'plate' _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.10 _exptl_crystal_size_rad ? _exptl_crystal_colour 'colourless' _computing_data_reduction ;TEXSAN PROCESS (Molecular Structure Corporation, 1985) ; _computing_structure_refinement ;TEXSAN LS (Molecular Structure Corporation, 1985) ; _computing_publication_material ;TEXSAN FINISH (Molecular Structure Corporation, 1985). Literature survey: CSSR (1984) ; loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv F3 0.42929(10) 0.3795(1) -0.0290(1) 0.0699(7) F4 0.43380(10) 0.1371(1) -0.0695(2) 0.0806(7) F5 0.3912(1) -0.0104(1) 0.1653(2) 0.0918(8) F6 0.3447(1) 0.0939(1) 0.4300(2) 0.0897(8) O7 0.3891(1) 0.4714(1) 0.2387(2) 0.0587(7) N1 0.3633(1) 0.2798(2) 0.3369(2) 0.0513(9) N8 0.3636(1) 0.5144(2) 0.3851(2) 0.0527(9) C2 0.3854(2) 0.3498(2) 0.2242(3) 0.046(1) C3 0.4082(2) 0.3051(2) 0.0837(3) 0.047(1) C4 0.4102(2) 0.1838(2) 0.0629(3) 0.054(1) C5 0.3888(2) 0.1097(2) 0.1801(3) 0.058(1) C6 0.3659(2) 0.1636(2) 0.3123(3) 0.057(1) C9 0.3877(2) 0.6256(2) 0.4070(2) 0.044(1) C10 0.3632(2) 0.6812(2) 0.5532(2) 0.042(1) C11 0.3428(2) 0.6106(2) 0.6786(3) 0.052(1) C12 0.3172(2) 0.6620(2) 0.8118(3) 0.061(1) C13 0.3114(2) 0.7852(2) 0.8237(3) 0.064(1) C14 0.3322(2) 0.8563(2) 0.7027(3) 0.063(1) C15 0.3582(2) 0.8052(2) 0.5682(3) 0.052(1) C16 0.4367(3) 0.6974(3) 0.2990(4) 0.078(1) H11 0.347(1) 0.527(2) 0.669(2) 0.057(6) H12 0.305(1) 0.611(2) 0.895(3) 0.068(7) H13 0.294(1) 0.817(2) 0.914(3) 0.066(7) H14 0.331(1) 0.940(2) 0.710(3) 0.070(7) H15 0.373(1) 0.857(2) 0.486(2) 0.050(6) H16A 0.462(3) 0.662(3) 0.234(4) 0.15(1) H16B 0.390(2) 0.734(3) 0.222(4) 0.16(2) H16C 0.468(2) 0.765(3) 0.346(4) 0.14(1) loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 F3 0.094(1) 0.0014(8) 0.0402(8) 0.0681(9) 0.0032(7) 0.0585(8) F4 0.098(1) 0.0029(8) 0.0443(8) 0.075(1) -0.0286(8) 0.0806(10) F5 0.118(1) 0.0005(8) 0.056(1) 0.0422(9) -0.0146(8) 0.128(1) F6 0.135(1) -0.0058(8) 0.0615(10) 0.0564(9) 0.0130(8) 0.095(1) O7 0.091(1) 0.0016(8) 0.0387(8) 0.0419(9) -0.0055(7) 0.0543(10) N1 0.064(1) -0.0016(9) 0.0257(10) 0.044(1) -0.0026(9) 0.052(1) N8 0.072(1) 0.0023(10) 0.0314(10) 0.045(1) -0.0058(9) 0.049(1) C2 0.048(1) 0.000(1) 0.015(1) 0.043(1) -0.005(1) 0.048(1) C3 0.050(1) 0.000(1) 0.020(1) 0.048(1) -0.003(1) 0.047(1) C4 0.051(2) 0.003(1) 0.021(1) 0.059(2) -0.017(1) 0.056(2) C5 0.059(2) 0.001(1) 0.024(1) 0.040(1) -0.010(1) 0.079(2) C6 0.064(2) -0.005(1) 0.026(1) 0.049(1) 0.005(1) 0.062(2) C9 0.050(1) 0.003(1) 0.012(1) 0.041(1) 0.002(1) 0.043(1) C10 0.043(1) 0.0003(10) 0.011(1) 0.041(1) -0.001(1) 0.041(1) C11 0.065(2) -0.003(1) 0.022(1) 0.043(1) -0.004(1) 0.051(1) C12 0.076(2) -0.008(1) 0.029(1) 0.062(2) -0.005(1) 0.052(2) C13 0.070(2) 0.006(1) 0.019(1) 0.071(2) -0.017(1) 0.052(2) C14 0.076(2) 0.009(1) 0.017(1) 0.046(2) -0.009(1) 0.066(2) C15 0.062(2) 0.003(1) 0.016(1) 0.042(1) 0.000(1) 0.051(1) C16 0.132(3) -0.018(2) 0.054(2) 0.057(2) -0.004(2) 0.061(2)