#------------------------------------------------------------------------------ #$Date: 2016-03-20 23:21:50 +0000 (Sun, 20 Mar 2016) $ #$Revision: 178377 $ #$URL: svn://www.crystallography.net/cod/cif/4/00/03/4000309.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_4000309 _journal_name_full 'Chemistry of Materials' _journal_paper_doi 10.1021/cm020987z _journal_year 2003 _chemical_formula_moiety '[Zn(4,4'-biPy)(DBM)2]*2(Fluorobenzene)' _chemical_formula_sum 'C52 H40 F2 N2 O4 Zn' _chemical_formula_weight 860.23 _chemical_name_common Catena-(bis(Dibenzoylmethanato)-(mu!2$-4,4'-bi _chemical_name_systematic ; Catena-(bis(1,3-Diphenyl-1,3-propanediono)-(mu!2$-4,4'-bipyridyl)-zinc(II)), cl ; _space_group_IT_number 56 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2ab 2ac' _symmetry_space_group_name_H-M 'P c c n' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 8 _cell_length_a 19.299(3) _cell_length_b 19.866(3) _cell_length_c 22.892(3) _cell_measurement_reflns_used 'all data' _cell_measurement_temperature 173(2) _cell_measurement_theta_max 29 _cell_measurement_theta_min 1.5 _cell_volume 8777(2) _diffrn_ambient_temperature 173(2) _diffrn_measurement_device_type 'Smart CCD' _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 0.0596 _diffrn_reflns_av_sigmaI/netI 0.0319 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_number 100344 _diffrn_reflns_theta_max 28.75 _diffrn_reflns_theta_min 1.47 _exptl_absorpt_coefficient_mu 0.616 _exptl_absorpt_correction_T_max 0.8312 _exptl_absorpt_correction_T_min 0.4298 _exptl_absorpt_correction_type SADABS _exptl_crystal_colour white _exptl_crystal_density_diffrn 1.302 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 3568 _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.2 _refine_ls_extinction_coef ? _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.024 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 567 _refine_ls_number_reflns 11358 _refine_ls_number_restraints 187 _refine_ls_restrained_S_all 1.073 _refine_ls_R_factor_all 0.0871 _refine_ls_R_factor_gt 0.0462 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0711P)^2^+1.3090P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1196 _refine_ls_wR_factor_ref 0.1333 _reflns_number_gt 7038 _reflns_number_total 11358 _reflns_threshold_expression >2sigma(I) _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 The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'calc w=1/[\s^2^(Fo^2^)+(0.0711P)^2^+1.3090P] where P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w=1/[\s^2^(Fo^2^)+(0.0711P)^2^+1.3090P] where P=(Fo^2^+2Fc^2^)/3'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_sg_symbol_H-M Pccn _cod_database_code 4000309 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z' 'x+1/2, -y, -z+1/2' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y-1/2, -z' '-x-1/2, y, z-1/2' 'x, -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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group ZnA Zn 0.2500 0.2500 0.878040(14) 0.02322(9) Uani 0.9807(7) d SP . . O1A O 0.34735(7) 0.29197(7) 0.87841(6) 0.0296(3) Uani 1 d . . . O3A O 0.20666(7) 0.34445(8) 0.87304(7) 0.0301(3) Uani 1 d . . . C1A C 0.36078(10) 0.35289(11) 0.86599(9) 0.0276(4) Uani 1 d . . . C2A C 0.31165(11) 0.40368(11) 0.85531(11) 0.0334(5) Uani 1 d . . . H2A H 0.3290 0.4463 0.8435 0.040 Uiso 1 calc R . . C3A C 0.23972(10) 0.39743(11) 0.86040(10) 0.0284(4) Uani 1 d . . . C11A C 0.43602(11) 0.37211(11) 0.86560(10) 0.0303(5) Uani 1 d . . . C12A C 0.46268(12) 0.42472(13) 0.83238(11) 0.0422(6) Uani 1 d . . . H12A H 0.4334 0.4492 0.8067 0.051 Uiso 1 calc R . . C13A C 0.53254(13) 0.44119(14) 0.83700(13) 0.0485(7) Uani 1 d . . . H13A H 0.5509 0.4763 0.8135 0.058 Uiso 1 calc R . . C14A C 0.57546(12) 0.40734(14) 0.87507(12) 0.0447(6) Uani 1 d . . . H14A H 0.6227 0.4201 0.8787 0.054 Uiso 1 calc R . . C15A C 0.54975(11) 0.35498(12) 0.90786(11) 0.0367(5) Uani 1 d . . . H15A H 0.5793 0.3313 0.9339 0.044 Uiso 1 calc R . . C16A C 0.48037(11) 0.33674(11) 0.90277(10) 0.0308(5) Uani 1 d . . . H16A H 0.4630 0.2999 0.9248 0.037 Uiso 1 calc R . . C31A C 0.19595(11) 0.45863(11) 0.84937(10) 0.0320(5) Uani 1 d . . . C32A C 0.21839(14) 0.52329(13) 0.86295(12) 0.0421(6) Uani 1 d . . . H32A H 0.2627 0.5298 0.8802 0.051 Uiso 1 calc R . . C33A C 0.17645(16) 0.57815(14) 0.85142(14) 0.0560(8) Uani 1 d . . . H33A H 0.1919 0.6221 0.8613 0.067 Uiso 1 calc R . . C34A C 0.11225(15) 0.56958(14) 0.82565(14) 0.0555(8) Uani 1 d . . . H34A H 0.0842 0.6075 0.8168 0.067 Uiso 1 calc R . . C35A C 0.08948(13) 0.50599(15) 0.81293(13) 0.0492(7) Uani 1 d . . . H35A H 0.0452 0.4998 0.7957 0.059 Uiso 1 calc R . . C36A C 0.13059(12) 0.45058(13) 0.82505(11) 0.0378(5) Uani 1 d . . . H36A H 0.1139 0.4066 0.8166 0.045 Uiso 1 calc R . . N7A N 0.2500 0.2500 0.97277(11) 0.0271(5) Uani 1 d S . . C71A C 0.30830(11) 0.23815(11) 1.00313(10) 0.0299(5) Uani 1 d . . . H71A H 0.3500 0.2302 0.9822 0.036 Uiso 1 calc R . . C72A C 0.31029(11) 0.23696(10) 1.06352(10) 0.0286(5) Uani 1 d . . . H72A H 0.3525 0.2273 1.0832 0.034 Uiso 1 calc R . . C73A C 0.2500 0.2500 1.09546(13) 0.0258(6) Uani 1 d S . . N8A N 0.2500 0.2500 0.78207(11) 0.0309(6) Uani 1 d S . 2 C81A C 0.30579(11) 0.23058(12) 0.75137(11) 0.0355(5) Uani 1 d . A 2 H81A H 0.3459 0.2169 0.7722 0.043 Uiso 1 calc R A 2 C82A C 0.30796(11) 0.22944(12) 0.69141(10) 0.0331(5) Uani 1 d . A 2 H82A H 0.3486 0.2148 0.6717 0.040 Uiso 1 calc R A 2 C83A C 0.2500 0.2500 0.65971(13) 0.0264(6) Uani 1 d S . 2 ZnB Zn 0.7500 0.2500 0.465447(14) 0.02141(9) Uani 0.9807(7) d SP . . O1B O 0.84861(7) 0.21123(7) 0.46452(6) 0.0276(3) Uani 1 d . . . O3B O 0.70969(7) 0.15421(7) 0.46943(6) 0.0282(3) Uani 1 d . . . C1B C 0.86370(10) 0.15137(10) 0.47854(9) 0.0257(4) Uani 1 d . . . C2B C 0.81667(11) 0.09911(11) 0.48911(10) 0.0322(5) Uani 1 d . . . H2B H 0.8351 0.0578 0.5030 0.039 Uiso 1 calc R . . C3B C 0.74476(10) 0.10239(10) 0.48098(9) 0.0262(4) Uani 1 d . . . C11B C 0.93968(10) 0.13480(10) 0.48017(10) 0.0282(4) Uani 1 d . . . C12B C 0.96834(12) 0.09086(12) 0.52051(11) 0.0391(6) Uani 1 d . . . H12B H 0.9399 0.0707 0.5495 0.047 Uiso 1 calc R . . C13B C 1.03897(13) 0.07637(13) 0.51840(13) 0.0495(7) Uani 1 d . . . H13B H 1.0589 0.0471 0.5466 0.059 Uiso 1 calc R . . C14B C 1.07997(12) 0.10432(13) 0.47547(13) 0.0466(7) Uani 1 d . . . H14B H 1.1278 0.0931 0.4736 0.056 Uiso 1 calc R . . C15B C 1.05241(12) 0.14829(12) 0.43541(12) 0.0395(6) Uani 1 d . . . H15B H 1.0810 0.1677 0.4061 0.047 Uiso 1 calc R . . C16B C 0.98258(11) 0.16418(11) 0.43810(10) 0.0317(5) Uani 1 d . . . H16B H 0.9636 0.1954 0.4110 0.038 Uiso 1 calc R . . C31B C 0.70430(11) 0.03790(10) 0.48545(10) 0.0291(5) Uani 1 d . . . C32B C 0.73033(14) -0.02186(12) 0.46276(13) 0.0432(6) Uani 1 d . . . H32B H 0.7752 -0.0228 0.4457 0.052 Uiso 1 calc R . . C33B C 0.69072(16) -0.08013(13) 0.46509(14) 0.0577(8) Uani 1 d . . . H33B H 0.7082 -0.1208 0.4489 0.069 Uiso 1 calc R . . C34B C 0.62630(15) -0.07931(14) 0.49070(14) 0.0534(7) Uani 1 d . . . H34B H 0.5999 -0.1196 0.4928 0.064 Uiso 1 calc R . . C35B C 0.59993(13) -0.02054(13) 0.51330(12) 0.0436(6) Uani 1 d . . . H35B H 0.5554 -0.0202 0.5309 0.052 Uiso 1 calc R . . C36B C 0.63865(12) 0.03840(12) 0.51027(11) 0.0357(5) Uani 1 d . . . H36B H 0.6201 0.0792 0.5253 0.043 Uiso 1 calc R . . N7B N 0.7500 0.2500 0.37061(11) 0.0272(5) Uani 1 d S . 2 C71B C 0.80798(11) 0.26216(11) 0.34020(10) 0.0322(5) Uani 1 d . B 2 H71B H 0.8496 0.2705 0.3611 0.039 Uiso 1 calc R B 2 C72B C 0.81004(11) 0.26317(12) 0.27980(10) 0.0318(5) Uani 1 d . B 2 H72B H 0.8521 0.2728 0.2600 0.038 Uiso 1 calc R B 2 C73B C 0.7500 0.2500 0.24850(13) 0.0256(6) Uani 1 d S . 2 N8B N 0.7500 0.2500 0.56170(11) 0.0264(5) Uani 1 d S . . C81B C 0.80518(11) 0.27136(11) 0.59209(10) 0.0308(5) Uani 1 d . . . H81B H 0.8447 0.2867 0.5712 0.037 Uiso 1 calc R . . C82B C 0.80718(11) 0.27199(11) 0.65238(10) 0.0309(5) Uani 1 d . . . H82B H 0.8475 0.2874 0.6721 0.037 Uiso 1 calc R . . C83B C 0.7500 0.2500 0.68405(13) 0.0259(6) Uani 1 d S . . F1C F 1.08138(17) 0.08730(15) 0.67009(15) 0.1646(14) Uani 1 d D . . C1C C 1.12813(17) 0.03970(15) 0.67543(16) 0.0777(11) Uani 1 d D . . C2C C 1.11041(18) -0.02298(16) 0.65833(16) 0.0785(10) Uani 1 d D . . H2C H 1.0659 -0.0317 0.6424 0.094 Uiso 1 calc R . . C3C C 1.1571(2) -0.07305(17) 0.66430(18) 0.0960(13) Uani 1 d D . . H3C H 1.1458 -0.1176 0.6526 0.115 Uiso 1 calc R . . C4C C 1.2204(2) -0.0590(2) 0.68732(19) 0.1042(16) Uani 1 d D . . H4C H 1.2531 -0.0944 0.6916 0.125 Uiso 1 calc R . . C5C C 1.2384(2) 0.0045(2) 0.70453(18) 0.112(2) Uani 1 d D . . H5C H 1.2828 0.0133 0.7207 0.135 Uiso 1 calc R . . C6C C 1.1910(2) 0.05536(18) 0.69792(18) 0.0965(14) Uani 1 d D . . H6C H 1.2019 0.1003 0.7088 0.116 Uiso 1 calc R . . F1D F 0.99807(17) 0.3035(3) 0.7862(2) 0.175(3) Uani 0.616(5) d PDU . . C1D C 0.99764(10) 0.29824(18) 0.72996(19) 0.1020(14) Uani 1 d DU C -1 C2D C 0.99053(12) 0.35643(19) 0.69988(19) 0.1153(16) Uani 1 d DU C -1 H2D H 0.9862 0.3980 0.7200 0.138 Uiso 1 calc R C -1 C3D C 0.98962(13) 0.3549(2) 0.64107(19) 0.1131(16) Uani 1 d DU C -1 H3D H 0.9846 0.3951 0.6191 0.136 Uiso 1 calc R C -1 C4D C 0.99602(11) 0.29411(18) 0.61375(19) 0.1026(14) Uani 1 d DU C -1 H4D H 0.9955 0.2927 0.5723 0.123 Uiso 1 calc R C -1 C5D C 1.00317(11) 0.23530(18) 0.64389(17) 0.0842(12) Uani 1 d DU C -1 H5D H 1.0075 0.1936 0.6238 0.101 Uiso 1 calc R C -1 C6D C 1.00402(11) 0.23759(18) 0.70354(17) 0.0853(12) Uani 1 d DU C -1 H6D H 1.0090 0.1976 0.7259 0.102 Uiso 1 calc R C -1 X3 F 0.99501(19) 0.2942(3) 0.5575(2) 0.090 Uiso 0.260(4) d PD D -2 X4 F 0.9847(2) 0.4124(3) 0.7280(3) 0.090 Uiso 0.123(4) d PD E -3 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 ZnA 0.02167(17) 0.02701(18) 0.02098(18) 0.000 0.000 -0.00111(14) O1A 0.0247(7) 0.0303(8) 0.0339(9) 0.0031(6) -0.0015(6) -0.0011(6) O3A 0.0243(7) 0.0315(8) 0.0344(9) 0.0025(6) 0.0016(6) 0.0012(6) C1A 0.0242(10) 0.0342(11) 0.0243(11) 0.0027(9) -0.0010(8) -0.0029(9) C2A 0.0274(11) 0.0307(11) 0.0419(14) 0.0068(10) -0.0025(10) -0.0016(9) C3A 0.0292(11) 0.0313(11) 0.0248(10) 0.0018(9) -0.0010(8) 0.0005(9) C11A 0.0242(10) 0.0326(11) 0.0341(12) -0.0010(9) -0.0004(9) 0.0002(9) C12A 0.0306(12) 0.0508(15) 0.0451(15) 0.0143(12) -0.0028(11) -0.0039(11) C13A 0.0343(13) 0.0555(16) 0.0558(18) 0.0142(13) 0.0034(12) -0.0156(12) C14A 0.0236(11) 0.0586(17) 0.0520(17) -0.0027(13) 0.0017(10) -0.0075(11) C15A 0.0230(10) 0.0457(14) 0.0413(14) -0.0048(11) -0.0036(10) 0.0045(10) C16A 0.0264(10) 0.0320(11) 0.0339(12) -0.0006(9) -0.0006(9) 0.0023(9) C31A 0.0306(11) 0.0350(12) 0.0306(12) 0.0044(9) 0.0012(9) 0.0023(9) C32A 0.0419(14) 0.0385(14) 0.0460(15) -0.0005(11) -0.0009(12) 0.0004(11) C33A 0.0657(19) 0.0329(13) 0.069(2) 0.0005(13) 0.0061(16) 0.0077(13) C34A 0.0561(17) 0.0458(16) 0.065(2) 0.0145(14) 0.0084(15) 0.0216(13) C35A 0.0332(13) 0.0633(18) 0.0511(17) 0.0137(14) 0.0004(12) 0.0149(12) C36A 0.0300(11) 0.0432(13) 0.0401(14) 0.0037(11) 0.0002(10) 0.0018(10) N7A 0.0303(13) 0.0293(12) 0.0216(12) 0.000 0.000 0.0013(11) C71A 0.0264(10) 0.0379(12) 0.0254(11) -0.0032(9) 0.0019(9) 0.0052(9) C72A 0.0238(10) 0.0350(12) 0.0270(11) 0.0003(9) -0.0009(9) 0.0040(8) C73A 0.0266(13) 0.0290(14) 0.0217(14) 0.000 0.000 0.0005(13) N8A 0.0276(13) 0.0406(15) 0.0244(13) 0.000 0.000 0.0006(12) C81A 0.0278(11) 0.0498(14) 0.0288(12) 0.0051(10) -0.0004(9) 0.0071(10) C82A 0.0256(10) 0.0483(13) 0.0254(12) -0.0006(10) 0.0019(9) 0.0067(9) C83A 0.0237(13) 0.0332(15) 0.0222(14) 0.000 0.000 0.0007(12) ZnB 0.02102(16) 0.02356(16) 0.01964(18) 0.000 0.000 0.00069(13) O1B 0.0242(7) 0.0256(7) 0.0329(8) 0.0032(6) 0.0020(6) -0.0002(6) O3B 0.0248(7) 0.0271(7) 0.0327(9) 0.0009(6) -0.0013(6) -0.0006(6) C1B 0.0239(10) 0.0286(10) 0.0246(10) 0.0004(8) 0.0008(8) 0.0016(8) C2B 0.0252(10) 0.0295(11) 0.0420(14) 0.0074(10) 0.0006(9) 0.0007(9) C3B 0.0252(10) 0.0280(10) 0.0254(10) 0.0009(8) 0.0034(8) -0.0021(8) C11B 0.0226(10) 0.0253(10) 0.0368(12) -0.0026(9) -0.0003(9) -0.0006(8) C12B 0.0294(11) 0.0389(13) 0.0490(15) 0.0099(11) -0.0014(10) 0.0003(10) C13B 0.0349(13) 0.0432(14) 0.070(2) 0.0086(13) -0.0111(13) 0.0054(11) C14B 0.0240(11) 0.0403(14) 0.076(2) -0.0041(13) 0.0002(12) 0.0028(10) C15B 0.0270(11) 0.0408(13) 0.0507(15) -0.0077(11) 0.0068(11) -0.0021(10) C16B 0.0244(10) 0.0359(12) 0.0349(13) -0.0022(10) 0.0016(9) -0.0017(9) C31B 0.0287(10) 0.0273(10) 0.0313(12) 0.0036(9) -0.0014(9) -0.0036(8) C32B 0.0396(13) 0.0318(12) 0.0580(18) -0.0027(11) 0.0111(12) -0.0045(10) C33B 0.0642(19) 0.0289(13) 0.080(2) -0.0033(13) 0.0101(16) -0.0058(13) C34B 0.0555(17) 0.0399(14) 0.0647(19) 0.0095(13) 0.0002(14) -0.0198(13) C35B 0.0333(12) 0.0483(15) 0.0492(16) 0.0143(12) -0.0003(11) -0.0095(11) C36B 0.0293(11) 0.0384(12) 0.0395(14) 0.0048(10) 0.0006(10) -0.0025(9) N7B 0.0261(12) 0.0326(13) 0.0229(13) 0.000 0.000 0.0004(11) C71B 0.0264(10) 0.0461(14) 0.0240(11) -0.0004(9) -0.0019(9) -0.0049(9) C72B 0.0242(10) 0.0470(14) 0.0242(11) -0.0002(9) 0.0008(8) -0.0057(9) C73B 0.0244(13) 0.0316(14) 0.0208(14) 0.000 0.000 -0.0012(13) N8B 0.0240(11) 0.0331(12) 0.0221(12) 0.000 0.000 -0.0021(11) C81B 0.0240(10) 0.0433(12) 0.0253(11) 0.0015(9) 0.0017(9) -0.0066(9) C82B 0.0248(10) 0.0413(12) 0.0267(12) -0.0012(9) -0.0007(9) -0.0053(9) C83B 0.0242(13) 0.0312(14) 0.0223(14) 0.000 0.000 0.0026(12) F1C 0.197(3) 0.143(3) 0.154(3) 0.003(2) 0.012(2) 0.105(2) C1C 0.095(3) 0.074(2) 0.064(2) 0.0047(19) 0.011(2) 0.039(2) C2C 0.080(3) 0.090(3) 0.065(2) 0.001(2) 0.009(2) -0.005(2) C3C 0.139(4) 0.074(3) 0.075(3) 0.004(2) 0.002(3) 0.006(3) C4C 0.129(4) 0.120(4) 0.064(3) 0.005(3) -0.009(3) 0.059(3) C5C 0.089(3) 0.196(7) 0.052(2) -0.012(3) -0.021(2) -0.020(4) C6C 0.145(4) 0.081(3) 0.063(3) -0.019(2) 0.004(3) -0.026(3) F1D 0.146(5) 0.231(7) 0.147(5) -0.032(4) -0.015(4) -0.037(4) C1D 0.056(2) 0.131(4) 0.119(4) -0.017(3) 0.000(2) -0.025(3) C2D 0.088(3) 0.078(3) 0.180(4) -0.023(3) 0.006(3) -0.019(2) C3D 0.077(3) 0.087(3) 0.176(4) 0.020(3) 0.001(3) -0.013(2) C4D 0.047(2) 0.127(4) 0.133(4) -0.002(3) 0.006(2) -0.022(2) C5D 0.0411(17) 0.078(2) 0.134(3) -0.017(2) 0.013(2) -0.0075(16) C6D 0.0429(17) 0.085(3) 0.128(3) 0.004(2) 0.002(2) -0.0099(17)