#------------------------------------------------------------------------------ #$Date: 2015-11-25 19:32:03 +0200 (Wed, 25 Nov 2015) $ #$Revision: 170537 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/00/02/4000208.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_4000208 _publ_section_title ; Synthesis and Characterization of Liquid MOCVD Precursors for Thin Films of Cadmium oxide. ; _journal_name_full 'Chemistry of Materials' _journal_paper_doi 10.1021/cm021183m _journal_year 2002 _chemical_formula_moiety '(C5 H1 O2 F6 -1)2, (Cd +2), (C6 H14 O3)' _chemical_formula_sum 'C16 H16 Cd F12 O7' _chemical_formula_weight 660.69 _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 77.02(2) _cell_angle_beta 78.99(3) _cell_angle_gamma 80.47(2) _cell_formula_units_Z 4 _cell_length_a 13.230(4) _cell_length_b 13.350(3) _cell_length_c 14.904(5) _cell_measurement_temperature 293(2) _cell_volume 2497.1(13) _diffrn_ambient_temperature 293(2) _diffrn_detector_area_resol_mean ? _diffrn_measurement_device_type 'Nonius CAD4' _diffrn_measurement_method \q/2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0309 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 8586 _diffrn_reflns_theta_max 24.98 _diffrn_reflns_theta_min 2.73 _diffrn_standards_decay_% ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time 60 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.996 _exptl_absorpt_correction_type 'REFDELF (WALKER and STUART, 1983)' _exptl_crystal_density_diffrn 1.757 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1296 _exptl_crystal_size_max 0.55 _exptl_crystal_size_mid 0.46 _exptl_crystal_size_min 0.40 _refine_ls_extinction_coef 0.0041(10) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.044 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 655 _refine_ls_number_reflns 8586 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.044 _refine_ls_R_factor_all 0.0921 _refine_ls_R_factor_gt 0.0673 _refine_ls_shift/su_max 1.148 _refine_ls_shift/su_mean 0.216 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1526P)^2^+1.0330P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1962 _refine_ls_wR_factor_ref 0.2182 _reflns_number_gt 6339 _reflns_number_total 8586 _reflns_threshold_expression >2sigma(I) _[local]_cod_cif_authors_sg_H-M P-1 _cod_database_code 4000208 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' 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 Cd1 Cd -0.60341(4) 0.74488(4) 0.68440(3) 0.0683(2) Uani 1 1 d . . . Cd2 Cd -0.18806(4) 0.29763(3) 0.78840(3) 0.0660(2) Uani 1 1 d . . . F1 F -0.8916(9) 0.9875(10) 0.5535(9) 0.242(6) Uani 1 1 d . . . F2 F -0.9180(10) 0.9793(10) 0.6929(10) 0.246(6) Uani 1 1 d . . . F3 F -1.0014(8) 0.9067(10) 0.6311(13) 0.254(7) Uani 1 1 d . . . F4 F -0.7952(12) 0.4670(10) 0.7635(15) 0.283(9) Uani 1 1 d . . . F5 F -0.830(2) 0.4988(15) 0.6403(15) 0.385(15) Uani 1 1 d . . . F6 F -0.9354(10) 0.5428(12) 0.731(2) 0.336(12) Uani 1 1 d . . . F7 F -0.3011(7) 0.8730(11) 0.3858(6) 0.209(5) Uani 1 1 d . . . F8 F -0.4544(6) 0.9007(8) 0.3569(5) 0.178(4) Uani 1 1 d . . . F9 F -0.3798(10) 0.7556(8) 0.3868(6) 0.220(5) Uani 1 1 d . . . F10 F -0.2627(10) 0.9405(14) 0.6645(8) 0.274(8) Uani 1 1 d . . . F11 F -0.3867(8) 0.9650(9) 0.7627(9) 0.222(6) Uani 1 1 d . . . F12 F -0.2981(10) 0.8300(8) 0.7691(10) 0.241(7) Uani 1 1 d . . . F13 F -0.5410(6) 0.1911(15) 0.9855(9) 0.300(9) Uani 1 1 d . . . F14 F -0.5359(5) 0.1093(8) 0.8921(10) 0.209(5) Uani 1 1 d . . . F15 F -0.5491(6) 0.2590(10) 0.8542(12) 0.291(10) Uani 1 1 d . . . F16 F -0.2263(8) -0.1019(6) 0.9777(11) 0.241(7) Uani 1 1 d . . . F17 F -0.1012(10) -0.0390(6) 0.9809(11) 0.250(7) Uani 1 1 d . . . F18 F -0.1213(12) -0.0738(7) 0.8693(9) 0.254(8) Uani 1 1 d . . . F19 F -0.1959(12) 0.6557(7) 0.9243(7) 0.242(6) Uani 1 1 d . . . F20 F -0.3048(11) 0.5660(13) 0.9888(9) 0.271(8) Uani 1 1 d . . . F21 F -0.1562(11) 0.5162(9) 0.9971(8) 0.240(6) Uani 1 1 d . . . F22 F -0.1321(8) 0.6972(5) 0.6021(6) 0.171(3) Uani 1 1 d . . . F23 F -0.0763(7) 0.5691(6) 0.5442(5) 0.179(4) Uani 1 1 d . . . F24 F -0.2265(7) 0.6267(8) 0.5522(6) 0.199(5) Uani 1 1 d . . . O1 O -0.7404(5) 0.8501(5) 0.6268(4) 0.0894(15) Uani 1 1 d . . . O2 O -0.7026(5) 0.6290(5) 0.6733(5) 0.1044(19) Uani 1 1 d . . . O3 O -0.5199(4) 0.7983(4) 0.5368(3) 0.0855(14) Uani 1 1 d . . . O4 O -0.4846(5) 0.8250(5) 0.7169(4) 0.0964(17) Uani 1 1 d . . . O5 O -0.3538(4) 0.2698(4) 0.8564(4) 0.0761(12) Uani 1 1 d . . . O6 O -0.1606(4) 0.1386(4) 0.8755(4) 0.0841(14) Uani 1 1 d . . . O7 O -0.2241(4) 0.4201(4) 0.8822(3) 0.0782(12) Uani 1 1 d . . . O8 O -0.1882(4) 0.4448(4) 0.6817(4) 0.0832(13) Uani 1 1 d . . . O9 O -0.4738(4) 0.5925(4) 0.6693(4) 0.0893(14) Uani 1 1 d . . . O10 O -0.5832(4) 0.6320(4) 0.8341(4) 0.0871(14) Uani 1 1 d . . . O11 O -0.7106(6) 0.8160(5) 0.8181(4) 0.1071(19) Uani 1 1 d . . . O12 O -0.0157(4) 0.3034(4) 0.8245(4) 0.0888(14) Uani 1 1 d . . . O13 O -0.0515(4) 0.2318(4) 0.6790(4) 0.0914(16) Uani 1 1 d . . . O14 O -0.2526(5) 0.2400(6) 0.6641(5) 0.115(2) Uani 1 1 d . . . C1 C -0.8316(7) 0.8278(9) 0.6461(6) 0.099(3) Uani 1 1 d . . . C2 C -0.8629(7) 0.7296(10) 0.6733(8) 0.114(3) Uani 1 1 d . . . H2 H -0.9337 0.7247 0.6871 0.164(8) Uiso 1 1 calc R . . C3 C -0.7974(7) 0.6420(8) 0.6809(7) 0.102(3) Uani 1 1 d . . . C4 C -0.9142(11) 0.9234(14) 0.6340(11) 0.146(5) Uani 1 1 d . . . C5 C -0.8472(14) 0.5406(13) 0.7137(19) 0.188(9) Uani 1 1 d . . . C6 C -0.4362(6) 0.8387(6) 0.5129(6) 0.0775(19) Uani 1 1 d . . . C7 C -0.3833(6) 0.8722(7) 0.5684(7) 0.093(2) Uani 1 1 d . . . H7 H -0.3245 0.9036 0.5396 0.164(8) Uiso 1 1 calc R . . C8 C -0.4098(6) 0.8635(6) 0.6630(6) 0.081(2) Uani 1 1 d . . . C9 C -0.3939(8) 0.8469(10) 0.4094(8) 0.113(3) Uani 1 1 d . . . C10 C -0.3416(8) 0.9008(8) 0.7167(9) 0.113(3) Uani 1 1 d . . . C11 C -0.3855(5) 0.1845(5) 0.8888(5) 0.0686(16) Uani 1 1 d . . . C12 C -0.3301(6) 0.0896(6) 0.9113(5) 0.0779(19) Uani 1 1 d . . . H12 H -0.3662 0.0325 0.9327 0.164(8) Uiso 1 1 calc R . . C13 C -0.2230(6) 0.0732(5) 0.9039(5) 0.0706(16) Uani 1 1 d . . . C14 C -0.5021(7) 0.1865(8) 0.9037(8) 0.105(3) Uani 1 1 d . . . C15 C -0.1712(8) -0.0358(6) 0.9351(7) 0.094(2) Uani 1 1 d . . . C16 C -0.2068(6) 0.5108(6) 0.8586(6) 0.0759(18) Uani 1 1 d . . . C17 C -0.1855(6) 0.5707(6) 0.7710(6) 0.0808(19) Uani 1 1 d . . . H17 H -0.1754 0.6393 0.7655 0.164(8) Uiso 1 1 calc R . . C18 C -0.1786(5) 0.5330(5) 0.6912(5) 0.0728(17) Uani 1 1 d . . . C19 C -0.2123(10) 0.5625(9) 0.9414(7) 0.111(3) Uani 1 1 d . . . C20 C -0.1527(8) 0.6066(6) 0.5969(7) 0.095(2) Uani 1 1 d . . . C21 C -0.4665(9) 0.5477(9) 0.5874(8) 0.117(3) Uani 1 1 d . . . H21A H -0.4027 0.5018 0.5804 0.164(8) Uiso 1 1 calc R . . H21B H -0.4679 0.6020 0.5330 0.164(8) Uiso 1 1 calc R . . H21C H -0.5241 0.5095 0.5949 0.164(8) Uiso 1 1 calc R . . C22 C -0.4739(9) 0.5151(8) 0.7502(9) 0.118(3) Uani 1 1 d . . . H22A H -0.4091 0.4689 0.7463 0.164(8) Uiso 1 1 calc R . . H22B H -0.5304 0.4747 0.7568 0.164(8) Uiso 1 1 calc R . . C23 C -0.4869(8) 0.5663(9) 0.8327(7) 0.110(3) Uani 1 1 d . . . H23A H -0.4873 0.5145 0.8899 0.164(8) Uiso 1 1 calc R . . H23B H -0.4303 0.6064 0.8265 0.164(8) Uiso 1 1 calc R . . C24 C -0.6101(9) 0.6849(9) 0.9090(6) 0.109(3) Uani 1 1 d . . . H24A H -0.5605 0.7324 0.9044 0.164(8) Uiso 1 1 calc R . . H24B H -0.6097 0.6358 0.9678 0.164(8) Uiso 1 1 calc R . . C25 C -0.7140(10) 0.7419(9) 0.9043(7) 0.120(3) Uani 1 1 d . . . H25A H -0.7633 0.6944 0.9074 0.164(8) Uiso 1 1 calc R . . H25B H -0.7360 0.7771 0.9564 0.164(8) Uiso 1 1 calc R . . C26 C -0.7118(14) 0.9179(10) 0.8224(8) 0.167(6) Uani 1 1 d . . . H26A H -0.7586 0.9332 0.8767 0.164(8) Uiso 1 1 calc R . . H26B H -0.7344 0.9619 0.7676 0.164(8) Uiso 1 1 calc R . . H26C H -0.6432 0.9299 0.8259 0.164(8) Uiso 1 1 calc R . . C27 C -0.0008(9) 0.2871(10) 0.9210(9) 0.130(4) Uani 1 1 d . . . H27A H -0.0154 0.2188 0.9528 0.164(8) Uiso 1 1 calc R . . H27B H -0.0469 0.3377 0.9510 0.164(8) Uiso 1 1 calc R . . H27C H 0.0697 0.2941 0.9231 0.164(8) Uiso 1 1 calc R . . C28 C 0.0674(7) 0.2464(8) 0.7715(9) 0.114(3) Uani 1 1 d . . . H28A H 0.0706 0.1728 0.7976 0.164(8) Uiso 1 1 calc R . . H28B H 0.1334 0.2685 0.7724 0.164(8) Uiso 1 1 calc R . . C29 C 0.0450(8) 0.2683(10) 0.6736(9) 0.123(4) Uani 1 1 d . . . H29A H 0.0403 0.3421 0.6477 0.164(8) Uiso 1 1 calc R . . H29B H 0.0995 0.2325 0.6343 0.164(8) Uiso 1 1 calc R . . C30 C -0.0781(9) 0.2323(10) 0.5921(8) 0.120(4) Uani 1 1 d . . . H30A H -0.0228 0.1934 0.5561 0.164(8) Uiso 1 1 calc R . . H30B H -0.0889 0.3028 0.5572 0.164(8) Uiso 1 1 calc R . . C31 C -0.1709(10) 0.1858(13) 0.6090(9) 0.152(5) Uani 1 1 d . . . H31A H -0.1918 0.1860 0.5500 0.164(8) Uiso 1 1 calc R . . H31B H -0.1582 0.1143 0.6411 0.164(8) Uiso 1 1 calc R . . C32 C -0.3473(13) 0.2568(11) 0.6373(11) 0.177(7) Uani 1 1 d . . . H32A H -0.3399 0.2791 0.5707 0.164(8) Uiso 1 1 calc R . . H32B H -0.3907 0.3095 0.6665 0.164(8) Uiso 1 1 calc R . . H32C H -0.3785 0.1938 0.6556 0.164(8) 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 Cd1 0.0691(3) 0.0763(4) 0.0635(3) -0.0142(2) -0.0149(2) -0.0153(2) Cd2 0.0682(3) 0.0560(3) 0.0699(3) -0.0106(2) -0.0031(2) -0.0091(2) F1 0.222(11) 0.235(11) 0.199(10) 0.007(9) -0.051(8) 0.122(9) F2 0.248(12) 0.251(12) 0.243(12) -0.136(10) -0.094(9) 0.143(10) F3 0.117(7) 0.218(11) 0.41(2) -0.028(12) -0.105(10) 0.044(7) F4 0.259(14) 0.142(8) 0.46(3) 0.036(12) -0.133(16) -0.111(9) F5 0.65(4) 0.264(18) 0.33(2) -0.100(17) -0.07(2) -0.29(2) F6 0.140(8) 0.255(14) 0.59(4) -0.010(18) -0.007(13) -0.123(9) F7 0.127(6) 0.381(16) 0.122(6) -0.053(8) 0.029(5) -0.090(8) F8 0.164(6) 0.239(9) 0.082(4) 0.018(5) -0.008(4) 0.033(6) F9 0.326(14) 0.178(9) 0.114(6) -0.051(6) 0.065(7) 0.005(8) F10 0.245(12) 0.44(2) 0.218(11) -0.095(13) -0.019(9) -0.246(15) F11 0.207(9) 0.206(9) 0.341(15) -0.191(10) -0.136(10) 0.020(7) F12 0.283(12) 0.151(7) 0.361(16) -0.041(9) -0.257(13) -0.006(8) F13 0.082(5) 0.65(3) 0.235(11) -0.267(16) 0.038(6) -0.059(9) F14 0.086(4) 0.194(8) 0.373(16) -0.109(9) -0.022(6) -0.042(5) F15 0.083(5) 0.239(11) 0.45(2) 0.156(14) -0.061(8) -0.029(6) F16 0.176(8) 0.077(4) 0.401(18) 0.058(7) 0.001(9) -0.018(5) F17 0.283(12) 0.093(5) 0.417(19) -0.007(7) -0.257(14) 0.025(6) F18 0.333(16) 0.128(7) 0.213(11) -0.032(7) 0.050(11) 0.104(9) F19 0.48(2) 0.126(6) 0.162(8) -0.067(6) -0.046(10) -0.101(9) F20 0.242(12) 0.389(19) 0.246(12) -0.250(14) 0.071(10) -0.094(12) F21 0.320(14) 0.242(11) 0.212(10) -0.141(9) -0.179(11) 0.101(10) F22 0.244(10) 0.090(4) 0.153(6) 0.012(4) 0.014(6) -0.048(5) F23 0.204(8) 0.120(5) 0.133(5) 0.020(4) 0.078(5) 0.024(5) F24 0.169(7) 0.224(10) 0.158(7) 0.095(7) -0.057(6) -0.043(6) O1 0.091(4) 0.098(4) 0.078(3) -0.016(3) -0.021(3) -0.003(3) O2 0.096(4) 0.090(4) 0.142(5) -0.023(4) -0.044(4) -0.026(3) O3 0.086(3) 0.108(4) 0.063(3) -0.010(3) -0.012(2) -0.023(3) O4 0.114(4) 0.110(4) 0.083(3) -0.028(3) -0.019(3) -0.048(4) O5 0.069(3) 0.069(3) 0.086(3) -0.014(2) -0.002(2) -0.008(2) O6 0.075(3) 0.061(3) 0.106(4) 0.004(3) -0.015(3) -0.010(2) O7 0.094(3) 0.071(3) 0.070(3) -0.022(2) -0.006(2) -0.009(2) O8 0.101(4) 0.066(3) 0.077(3) -0.010(2) -0.009(3) -0.008(2) O9 0.090(3) 0.084(3) 0.093(4) -0.020(3) -0.022(3) 0.004(3) O10 0.092(4) 0.101(4) 0.068(3) -0.006(3) -0.022(2) -0.014(3) O11 0.132(5) 0.103(4) 0.078(4) -0.026(3) -0.007(3) 0.006(4) O12 0.081(3) 0.076(3) 0.110(4) -0.015(3) -0.020(3) -0.011(3) O13 0.081(3) 0.094(4) 0.095(4) -0.031(3) 0.017(3) -0.021(3) O14 0.095(4) 0.171(7) 0.098(4) -0.067(5) 0.002(3) -0.042(4) C1 0.084(6) 0.131(8) 0.080(5) -0.030(5) -0.023(4) 0.014(5) C2 0.071(5) 0.144(10) 0.128(8) -0.012(7) -0.023(5) -0.026(6) C3 0.076(5) 0.109(7) 0.131(7) -0.019(6) -0.039(5) -0.024(5) C4 0.107(9) 0.195(15) 0.121(9) -0.050(10) -0.029(7) 0.059(9) C5 0.149(13) 0.122(11) 0.33(3) -0.031(14) -0.142(16) -0.026(9) C6 0.064(4) 0.074(4) 0.088(5) -0.012(4) -0.006(3) -0.001(3) C7 0.071(5) 0.101(6) 0.110(7) -0.025(5) -0.008(4) -0.021(4) C8 0.084(5) 0.063(4) 0.105(6) -0.023(4) -0.024(4) -0.013(3) C9 0.082(6) 0.134(9) 0.099(7) -0.006(6) 0.004(5) 0.008(6) C10 0.099(6) 0.083(6) 0.178(10) -0.044(7) -0.052(7) -0.014(5) C11 0.069(4) 0.070(4) 0.065(4) -0.015(3) -0.006(3) -0.009(3) C12 0.085(5) 0.069(4) 0.082(5) -0.014(3) -0.010(4) -0.020(4) C13 0.083(4) 0.059(3) 0.070(4) -0.010(3) -0.013(3) -0.010(3) C14 0.076(5) 0.103(6) 0.126(8) -0.014(6) 0.012(5) -0.025(5) C15 0.105(6) 0.057(4) 0.113(7) -0.010(4) -0.014(5) -0.001(4) C16 0.074(4) 0.069(4) 0.091(5) -0.031(4) -0.016(4) 0.000(3) C17 0.081(5) 0.069(4) 0.090(5) -0.013(4) -0.013(4) -0.007(3) C18 0.065(4) 0.059(4) 0.081(4) -0.008(3) 0.004(3) 0.004(3) C19 0.146(9) 0.110(7) 0.084(6) -0.033(5) -0.022(6) -0.011(6) C20 0.104(6) 0.066(5) 0.093(6) 0.002(4) -0.005(5) 0.012(4) C21 0.146(9) 0.103(7) 0.108(7) -0.046(6) -0.028(6) 0.010(6) C22 0.120(8) 0.092(6) 0.130(9) 0.001(6) -0.033(7) 0.006(5) C23 0.108(7) 0.130(8) 0.084(5) -0.010(5) -0.036(5) 0.014(6) C24 0.130(8) 0.135(8) 0.059(4) -0.010(5) -0.021(5) -0.019(6) C25 0.143(9) 0.136(9) 0.076(6) -0.026(6) 0.014(5) -0.030(7) C26 0.285(19) 0.114(9) 0.092(8) -0.039(7) -0.027(10) 0.025(10) C27 0.111(8) 0.149(10) 0.132(9) -0.004(7) -0.054(7) -0.021(7) C28 0.074(5) 0.108(7) 0.155(10) -0.029(7) -0.007(6) -0.005(5) C29 0.091(6) 0.138(8) 0.131(9) -0.034(7) 0.028(6) -0.029(6) C30 0.111(7) 0.146(10) 0.107(8) -0.057(7) 0.028(6) -0.033(7) C31 0.153(10) 0.216(14) 0.118(9) -0.102(10) 0.031(7) -0.077(10) C32 0.260(19) 0.136(11) 0.169(13) -0.083(10) -0.107(13) 0.037(11)