#------------------------------------------------------------------------------ #$Date: 2018-09-01 00:42:38 +0100 (Sat, 01 Sep 2018) $ #$Revision: 210278 $ #$URL: svn://www.crystallography.net/cod/cif/4/30/10/4301049.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_4301049 loop_ _publ_author_name 'Visintin, Pamela M.' 'Bessel, Carol A.' 'White, Peter S.' 'Schauer, Cynthia K.' 'DeSimone, Joseph M.' _publ_section_title ; Oxidative Dissolution of Copper and Zinc Metal in Carbon Dioxide with tert-Butyl Peracetate and a \b-Diketone Chelating Agent ; _journal_coden_ASTM INOCAJ _journal_issue 2 _journal_name_full 'Inorganic Chemistry' _journal_page_first 316 _journal_page_last 324 _journal_paper_doi 10.1021/ic049765o _journal_volume 44 _journal_year 2005 _chemical_formula_moiety 'C12 H5 F12 O7 Zn' _chemical_formula_sum 'C12 H5 F12 O7 Zn' _chemical_formula_weight 554.52 _space_group_IT_number 64 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-C 2ac 2' _symmetry_space_group_name_H-M 'C m c a' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_formula_units_Z 8 _cell_length_a 21.4274(24) _cell_length_b 7.4996(8) _cell_length_c 23.8542(25) _cell_measurement_temperature 173 _cell_volume 3833.3(7) _diffrn_ambient_temperature 173 _exptl_crystal_density_diffrn 1.922 _refine_ls_R_factor_obs 0.066 _refine_ls_wR_factor_obs 0.096 _cod_duplicate_entry 4308435 _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic' 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 ; _cod_database_code 4301049 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z 1/2+x,1/2+y,z 1/2-x,1/2-y,-z -x,y,z x,-y,-z 1/2-x,1/2+y,z 1/2+x,1/2-y,-z x,1/2-y,1/2+z -x,1/2+y,1/2-z 1/2+x,-y,1/2+z 1/2-x,y,1/2-z -x,1/2-y,1/2+z x,1/2+y,1/2-z 1/2-x,-y,1/2+z 1/2+x,y,1/2-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 _atom_site_aniso_type_symbol Zn1 0.0389(6) 0.0400(6) 0.0279(6) 0.00000 0.00000 0.0029(4) Zn O1 0.046(4) 0.084(5) 0.051(4) 0.00000 0.00000 -0.040(4) O O2 0.051(3) 0.0404(23) 0.0385(23) 0.0062(20) -0.0043(19) 0.0038(19) O C3 0.038(4) 0.048(3) 0.036(3) 0.005(3) -0.001(3) -0.003(3) C C4 0.059(5) 0.079(6) 0.063(6) 0.015(4) -0.018(4) 0.007(4) C O8 0.076(5) 0.032(3) 0.035(3) 0.00000 0.00000 -0.002(3) O C10 0.054(6) 0.039(5) 0.036(5) 0.00000 0.00000 0.001(4) C O11 0.103(6) 0.051(4) 0.040(4) 0.00000 0.00000 -0.019(3) O C12 0.117(10) 0.041(6) 0.043(6) 0.00000 0.00000 0.008(4) C O13 0.047(3) 0.052(3) 0.0348(24) 0.0088(20) 0.0022(19) 0.0110(19) O C14 0.045(4) 0.071(5) 0.046(4) 0.003(4) -0.010(3) 0.004(4) C C15 0.042(4) 0.052(4) 0.034(3) 0.008(3) 0.003(3) 0.007(3) C C16 0.058(5) 0.080(6) 0.065(5) 0.018(4) 0.004(4) 0.016(4) C F5 0.142(5) 0.219(8) 0.054(3) 0.059(5) -0.016(3) 0.036(4) F F6 0.263(11) 0.083(5) 0.210(9) 0.039(5) -0.149(9) 0.020(5) F F7 0.070(4) 0.255(10) 0.158(7) 0.007(5) -0.031(4) 0.119(7) F F17 0.211(10) 0.063(4) 0.241(11) 0.042(5) -0.085(9) 0.005(5) F F18 0.145(5) 0.140(5) 0.068(3) 0.070(5) 0.002(4) 0.050(4) F F19 0.116(5) 0.209(8) 0.182(7) 0.110(6) 0.077(5) 0.124(7) F 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_type_symbol Zn1 0.50000 0.09250(12) 0.15468(4) 0.0356(6) Uani ? S Zn O1 0.50000 0.2728(10) 0.2199(3) 0.060(4) Uani ? S O O2 0.42848(20) 0.2205(5) 0.11355(17) 0.0432(22) Uani ? . O C3 0.3754(3) 0.1564(8) 0.1054(3) 0.041(3) Uani ? . C C4 0.3371(4) 0.2567(13) 0.0618(3) 0.067(5) Uani ? . C O8 0.50000 -0.0605(7) 0.06914(25) 0.048(4) Uani ? S O C10 0.50000 -0.2113(12) 0.0527(4) 0.043(5) Uani ? S C O11 0.50000 -0.2509(9) -0.0005(3) 0.065(4) Uani ? S O C12 0.50000 -0.3722(12) 0.0904(5) 0.067(7) Uani ? S C O13 0.56649(20) -0.0755(6) 0.18820(17) 0.0446(23) Uani ? . O C14 0.3484(3) 0.0070(10) 0.1293(3) 0.054(4) Uani ? . C C15 0.6210(3) -0.0924(8) 0.1701(3) 0.043(3) Uani ? . C C16 0.6560(4) -0.2498(12) 0.1965(4) 0.068(5) Uani ? . C F5 0.3540(3) 0.2212(12) 0.01127(23) 0.138(5) Uani ? . F F6 0.3438(5) 0.4250(9) 0.0645(4) 0.185(8) Uani ? . F F7 0.2776(3) 0.2212(13) 0.0628(3) 0.161(7) Uani ? . F F17 0.6267(5) -0.4029(8) 0.1851(5) 0.172(8) Uani ? . F F18 0.6524(3) -0.2500(9) 0.24992(24) 0.118(4) Uani ? . F F19 0.7110(4) -0.2775(12) 0.1802(4) 0.169(7) Uani ? . F H12a 0.500 -0.477 0.067 0.0770 Uiso ? S H H12b 0.537 -0.372 0.114 0.0770 Uiso ? . H H14 0.307 -0.029 0.118 0.0637 Uiso ? . H 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 Zn(1) O(1) 2.060(6) ? ? ? Zn(1) O(2) 2.057(4) ? ? ? Zn(1) O(2)a 2.057(4) ? ? ? Zn(1) O(13) 2.063(4) ? ? ? Zn(1) O(13)a 2.063(4) ? ? ? O(2) C(3) 1.250(8) ? ? ? C(3) C(4) 1.523(10) ? ? ? C(3) C(14) 1.384(10) ? ? ? C(4) F(5) 1.287(11) ? ? ? C(4) F(6) 1.272(12) ? ? ? C(4) F(7) 1.303(11) ? ? ? O(8) C(10) 1.197(10) ? ? ? C(10) O(11) 1.303(11) ? ? ? C(10) C(12) 1.505(13) ? ? ? O(13) C(15) 1.252(8) ? ? ? C(14) C(15)a 1.390(9) ? ? ? C(15) C(14)a 1.390(9) ? ? ? C(15) C(16) 1.533(10) ? ? ? C(16) F(17) 1.337(13) ? ? ? C(16) F(18) 1.277(10) ? ? ? C(16) F(19) 1.258(10) ? ? ? F(5) F(6) 1.999(12) ? ? ? F(5) F(7) 2.048(10) ? ? ? F(6) F(7) 2.087(13) ? ? ? F(17) F(18) 2.003(12) ? ? ? F(17) F(19) 2.039(14) ? ? ? F(18) F(19) 2.093(9) ? ? ?