#------------------------------------------------------------------------------ #$Date: 2016-03-20 23:21:50 +0000 (Sun, 20 Mar 2016) $ #$Revision: 178377 $ #$URL: svn://www.crystallography.net/cod/cif/4/00/01/4000102.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_4000102 _journal_name_full 'Chemistry of Materials' _journal_year 2001 _chemical_formula_moiety '[Cd(2-MePy)2(DBM)2]' _chemical_formula_sum 'C42 H36 Cd N2 O4' _chemical_formula_weight 745.13 _chemical_melting_point 'See paper' _chemical_name_common Bis(dibenzoylmethanato)bis(2-methylpyridine)ca _chemical_name_systematic ; Bis(1,3-diphenyl-1,3-propanediono)bis(2-methylpyridine)cadmium(II), cis form ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 90.00 _cell_angle_beta 102.730(10) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 13.953(2) _cell_length_b 15.902(3) _cell_length_c 16.000(3) _cell_measurement_reflns_used 'all data' _cell_measurement_temperature 173(2) _cell_measurement_theta_max ? _cell_measurement_theta_min ? _cell_volume 3462.8(10) _diffrn_ambient_temperature 173(2) _diffrn_detector_area_resol_mean ? _diffrn_measurement_device_type ? _diffrn_measurement_method ? _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 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0699 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 40921 _diffrn_reflns_theta_max 28.75 _diffrn_reflns_theta_min 1.50 _diffrn_standards_decay_% ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_number ? _exptl_absorpt_coefficient_mu 0.676 _exptl_absorpt_correction_T_max ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_type SADABS _exptl_absorpt_process_details ? _exptl_crystal_colour white _exptl_crystal_density_diffrn 1.429 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description shapeless _exptl_crystal_F_000 1528 _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _refine_ls_extinction_coef ? _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.917 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 445 _refine_ls_number_reflns 40921 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.917 _refine_ls_R_factor_all 0.0654 _refine_ls_R_factor_gt 0.0362 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0284P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0749 _refine_ls_wR_factor_ref 0.0808 _reflns_number_gt 29045 _reflns_number_total 40921 _reflns_threshold_expression >2sigma(I) _cod_original_sg_symbol_H-M P21/c _cod_database_code 4000102 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' '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 Cd Cd 0.752198(8) 0.104438(6) 0.412547(7) 0.02766(3) Uani 1 d . . . O1 O 0.83719(7) 0.02981(6) 0.33177(6) 0.0336(2) Uani 1 d . . . C1 C 0.80669(12) 0.01157(8) 0.25263(10) 0.0334(4) Uani 1 d . . . C11 C 0.88713(12) -0.00486(9) 0.20466(10) 0.0366(4) Uani 1 d . . . C12 C 0.98063(13) 0.02483(10) 0.23922(12) 0.0462(4) Uani 1 d . . . H12 H 0.9927 0.0536 0.2925 0.055 Uiso 1 calc R . . C13 C 1.05721(14) 0.01350(11) 0.19776(13) 0.0590(5) Uani 1 d . . . H13 H 1.1206 0.0354 0.2220 0.071 Uiso 1 calc R . . C14 C 1.04065(17) -0.02959(13) 0.12145(14) 0.0676(6) Uani 1 d . . . H14 H 1.0928 -0.0376 0.0928 0.081 Uiso 1 calc R . . C15 C 0.94931(17) -0.06091(12) 0.08675(12) 0.0649(6) Uani 1 d . . . H15 H 0.9386 -0.0912 0.0344 0.078 Uiso 1 calc R . . C16 C 0.87163(14) -0.04881(10) 0.12744(11) 0.0506(5) Uani 1 d . . . H16 H 0.8083 -0.0705 0.1026 0.061 Uiso 1 calc R . . C2 C 0.70895(12) 0.00601(8) 0.20805(9) 0.0356(4) Uani 1 d . . . H2 H 0.6979 -0.0085 0.1491 0.043 Uiso 1 calc R . . O3 O 0.62640(7) 0.04413(6) 0.31676(6) 0.0331(2) Uani 1 d . . . C3 C 0.62509(11) 0.01967(8) 0.24152(10) 0.0315(3) Uani 1 d . . . C31 C 0.52464(12) 0.00489(8) 0.18559(9) 0.0328(3) Uani 1 d . . . C32 C 0.50723(13) -0.04172(9) 0.10963(10) 0.0405(4) Uani 1 d . . . H32 H 0.5607 -0.0670 0.0911 0.049 Uiso 1 calc R . . C33 C 0.41275(14) -0.05129(10) 0.06130(11) 0.0484(5) Uani 1 d . . . H33 H 0.4020 -0.0826 0.0095 0.058 Uiso 1 calc R . . C34 C 0.33413(13) -0.01610(9) 0.08720(12) 0.0469(4) Uani 1 d . . . H34 H 0.2695 -0.0225 0.0532 0.056 Uiso 1 calc R . . C35 C 0.34976(12) 0.02868(9) 0.16320(11) 0.0443(4) Uani 1 d . . . H35 H 0.2958 0.0523 0.1822 0.053 Uiso 1 calc R . . C36 C 0.44451(12) 0.03887(9) 0.21138(10) 0.0371(4) Uani 1 d . . . H36 H 0.4547 0.0699 0.2633 0.045 Uiso 1 calc R . . O4 O 0.76774(7) -0.00049(5) 0.51084(6) 0.0310(2) Uani 1 d . . . C4 C 0.70534(10) -0.02086(8) 0.55418(8) 0.0246(3) Uani 1 d . . . C41 C 0.72386(9) -0.10452(8) 0.60005(8) 0.0248(3) Uani 1 d . . . C42 C 0.81643(12) -0.13872(9) 0.61442(11) 0.0456(4) Uani 1 d . . . H42 H 0.8672 -0.1095 0.5956 0.055 Uiso 1 calc R . . C43 C 0.83688(13) -0.21548(10) 0.65610(13) 0.0592(5) Uani 1 d . . . H43 H 0.9014 -0.2381 0.6659 0.071 Uiso 1 calc R . . C44 C 0.76400(13) -0.25883(9) 0.68319(10) 0.0452(4) Uani 1 d . . . H44 H 0.7782 -0.3109 0.7124 0.054 Uiso 1 calc R . . C45 C 0.67058(12) -0.22627(8) 0.66769(9) 0.0357(4) Uani 1 d . . . H45 H 0.6197 -0.2564 0.6855 0.043 Uiso 1 calc R . . C46 C 0.65020(11) -0.14979(8) 0.62625(9) 0.0291(3) Uani 1 d . . . H46 H 0.5853 -0.1279 0.6156 0.035 Uiso 1 calc R . . C5 C 0.62599(10) 0.02793(7) 0.56601(8) 0.0251(3) Uani 1 d . . . H5 H 0.5846 0.0035 0.5993 0.030 Uiso 1 calc R . . O6 O 0.64427(7) 0.15019(5) 0.48517(6) 0.0334(2) Uani 1 d . . . C6 C 0.60082(10) 0.10903(8) 0.53403(8) 0.0255(3) Uani 1 d . . . C61 C 0.51886(10) 0.15589(8) 0.56142(8) 0.0245(3) Uani 1 d . . . C62 C 0.44958(10) 0.11751(8) 0.59887(8) 0.0269(3) Uani 1 d . . . H62 H 0.4538 0.0588 0.6102 0.032 Uiso 1 calc R . . C63 C 0.37422(11) 0.16405(8) 0.61986(9) 0.0327(3) Uani 1 d . . . H63 H 0.3269 0.1370 0.6451 0.039 Uiso 1 calc R . . C64 C 0.36753(12) 0.24964(9) 0.60423(10) 0.0367(4) Uani 1 d . . . H64 H 0.3155 0.2813 0.6183 0.044 Uiso 1 calc R . . C65 C 0.43719(12) 0.28905(9) 0.56798(10) 0.0376(4) Uani 1 d . . . H65 H 0.4339 0.3480 0.5583 0.045 Uiso 1 calc R . . C66 C 0.51145(11) 0.24241(8) 0.54587(9) 0.0321(3) Uani 1 d . . . H66 H 0.5581 0.2695 0.5198 0.038 Uiso 1 calc R . . N7 N 0.76446(9) 0.21690(7) 0.31846(7) 0.0306(3) Uani 1 d . . . C71 C 0.85331(12) 0.22764(9) 0.30032(9) 0.0352(4) Uani 1 d . . . H71 H 0.9042 0.1893 0.3244 0.042 Uiso 1 calc R . . C72 C 0.87459(12) 0.29114(9) 0.24880(10) 0.0387(4) Uani 1 d . . . H72 H 0.9382 0.2961 0.2370 0.046 Uiso 1 calc R . . C73 C 0.80104(12) 0.34725(9) 0.21484(10) 0.0400(4) Uani 1 d . . . H73 H 0.8130 0.3918 0.1789 0.048 Uiso 1 calc R . . C74 C 0.71034(12) 0.33798(8) 0.23364(9) 0.0347(4) Uani 1 d . . . H74 H 0.6595 0.3771 0.2119 0.042 Uiso 1 calc R . . C75 C 0.69258(11) 0.27121(8) 0.28462(9) 0.0297(3) Uani 1 d . . . C76 C 0.59292(11) 0.25786(9) 0.30243(10) 0.0384(4) Uani 1 d . . . H76A H 0.5615 0.2095 0.2694 0.058 Uiso 1 calc R . . H76B H 0.5527 0.3082 0.2859 0.058 Uiso 1 calc R . . H76C H 0.5992 0.2471 0.3637 0.058 Uiso 1 calc R . . N8 N 0.89421(9) 0.16771(7) 0.50263(8) 0.0351(3) Uani 1 d . . . C81 C 0.97388(13) 0.11795(10) 0.51704(12) 0.0508(5) Uani 1 d . . . H81 H 0.9668 0.0626 0.4941 0.061 Uiso 1 calc R . . C82 C 1.06459(13) 0.14177(12) 0.56268(13) 0.0581(5) Uani 1 d . . . H82 H 1.1188 0.1042 0.5715 0.070 Uiso 1 calc R . . C83 C 1.07453(13) 0.22171(12) 0.59526(11) 0.0545(5) Uani 1 d . . . H83 H 1.1365 0.2409 0.6267 0.065 Uiso 1 calc R . . C84 C 0.99440(13) 0.27390(10) 0.58223(10) 0.0453(4) Uani 1 d . . . H84 H 1.0007 0.3294 0.6047 0.054 Uiso 1 calc R . . C85 C 0.90394(12) 0.24535(9) 0.53607(9) 0.0351(4) Uani 1 d . . . C86 C 0.81427(12) 0.29963(10) 0.52135(11) 0.0494(4) Uani 1 d . . . H86A H 0.8018 0.3227 0.4631 0.074 Uiso 1 calc R . . H86B H 0.8246 0.3458 0.5629 0.074 Uiso 1 calc R . . H86C H 0.7577 0.2660 0.5283 0.074 Uiso 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 Cd 0.03104(6) 0.02555(5) 0.02953(5) 0.00128(5) 0.01341(4) 0.00137(5) O1 0.0377(6) 0.0326(5) 0.0335(6) 0.0010(4) 0.0143(5) 0.0078(4) C1 0.0449(10) 0.0234(7) 0.0384(9) 0.0042(6) 0.0229(8) 0.0070(6) C11 0.0461(11) 0.0309(8) 0.0387(9) 0.0088(7) 0.0222(8) 0.0112(7) C12 0.0466(11) 0.0419(9) 0.0565(11) 0.0090(8) 0.0254(9) 0.0156(8) C13 0.0498(12) 0.0639(12) 0.0724(14) 0.0187(10) 0.0330(11) 0.0197(9) C14 0.0743(16) 0.0739(14) 0.0716(15) 0.0272(11) 0.0532(13) 0.0352(12) C15 0.0878(17) 0.0716(13) 0.0471(12) 0.0067(10) 0.0407(13) 0.0285(12) C16 0.0639(13) 0.0504(10) 0.0451(11) 0.0059(8) 0.0282(10) 0.0152(9) C2 0.0465(10) 0.0363(8) 0.0276(8) -0.0030(6) 0.0161(8) 0.0006(7) O3 0.0371(6) 0.0336(5) 0.0320(6) -0.0042(4) 0.0147(5) -0.0063(4) C3 0.0409(10) 0.0220(7) 0.0342(9) 0.0024(6) 0.0140(7) -0.0018(6) C31 0.0415(9) 0.0257(7) 0.0336(9) 0.0036(6) 0.0132(7) -0.0039(7) C32 0.0472(11) 0.0341(8) 0.0409(10) -0.0037(7) 0.0115(8) -0.0006(7) C33 0.0637(13) 0.0336(9) 0.0442(11) -0.0046(7) 0.0037(10) -0.0093(9) C34 0.0435(11) 0.0391(9) 0.0533(12) 0.0063(8) 0.0006(9) -0.0136(8) C35 0.0383(10) 0.0405(9) 0.0569(12) 0.0074(8) 0.0165(9) -0.0074(7) C36 0.0423(10) 0.0332(8) 0.0393(9) -0.0008(7) 0.0167(8) -0.0079(7) O4 0.0315(6) 0.0295(5) 0.0351(6) 0.0056(4) 0.0140(5) 0.0042(4) C4 0.0270(8) 0.0250(7) 0.0198(7) -0.0026(5) 0.0004(6) -0.0028(6) C41 0.0280(7) 0.0237(6) 0.0218(7) -0.0007(6) 0.0032(6) 0.0010(6) C42 0.0322(9) 0.0428(9) 0.0620(12) 0.0195(8) 0.0110(9) 0.0030(7) C43 0.0366(11) 0.0528(11) 0.0870(15) 0.0332(10) 0.0112(10) 0.0163(8) C44 0.0514(12) 0.0349(9) 0.0481(11) 0.0160(7) 0.0084(9) 0.0093(8) C45 0.0437(10) 0.0296(8) 0.0362(9) 0.0040(6) 0.0140(8) -0.0006(7) C46 0.0337(9) 0.0287(7) 0.0261(8) -0.0005(6) 0.0090(7) 0.0038(6) C5 0.0280(8) 0.0230(7) 0.0257(7) -0.0018(5) 0.0091(6) -0.0021(6) O6 0.0402(6) 0.0281(5) 0.0382(6) 0.0065(4) 0.0224(5) 0.0067(4) C6 0.0282(7) 0.0265(6) 0.0214(6) -0.0053(6) 0.0043(6) -0.0011(6) C61 0.0270(8) 0.0244(7) 0.0210(7) -0.0030(5) 0.0028(6) 0.0021(6) C62 0.0306(8) 0.0242(7) 0.0250(7) -0.0017(5) 0.0042(6) -0.0019(6) C63 0.0280(8) 0.0374(8) 0.0353(9) -0.0020(6) 0.0123(7) -0.0029(7) C64 0.0355(9) 0.0343(8) 0.0431(10) -0.0033(7) 0.0146(8) 0.0083(7) C65 0.0474(10) 0.0246(7) 0.0443(10) 0.0004(6) 0.0178(8) 0.0082(7) C66 0.0363(9) 0.0271(7) 0.0366(9) 0.0018(6) 0.0163(7) 0.0010(6) N7 0.0333(7) 0.0277(6) 0.0328(7) 0.0029(5) 0.0114(6) 0.0029(5) C71 0.0352(9) 0.0345(8) 0.0386(9) 0.0043(6) 0.0142(8) 0.0046(7) C72 0.0370(10) 0.0434(9) 0.0390(9) 0.0023(7) 0.0156(8) -0.0053(7) C73 0.0493(11) 0.0365(8) 0.0336(9) 0.0088(7) 0.0082(8) -0.0092(8) C74 0.0424(10) 0.0294(8) 0.0288(8) 0.0013(6) 0.0006(7) -0.0006(7) C75 0.0360(9) 0.0293(7) 0.0234(8) -0.0028(6) 0.0057(7) 0.0020(6) C76 0.0345(10) 0.0400(9) 0.0408(10) 0.0056(7) 0.0087(8) 0.0065(7) N8 0.0349(8) 0.0276(6) 0.0414(8) 0.0060(5) 0.0056(6) 0.0022(6) C81 0.0390(10) 0.0375(9) 0.0734(13) 0.0090(8) 0.0067(9) 0.0071(8) C82 0.0360(11) 0.0594(12) 0.0748(14) 0.0150(10) 0.0032(10) 0.0094(9) C83 0.0389(11) 0.0728(13) 0.0483(11) 0.0085(9) 0.0020(9) -0.0106(9) C84 0.0465(11) 0.0494(10) 0.0390(10) -0.0033(8) 0.0074(9) -0.0117(9) C85 0.0417(10) 0.0329(8) 0.0313(8) 0.0033(6) 0.0095(8) -0.0033(7) C86 0.0519(11) 0.0377(9) 0.0575(12) -0.0093(8) 0.0099(9) 0.0063(8)