#------------------------------------------------------------------------------ #$Date: 2015-01-27 19:58:39 +0000 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: svn://www.crystallography.net/cod/cif/4/06/01/4060182.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_4060182 _journal_name_full Organometallics _journal_year 2005 _chemical_formula_sum 'C24 H40 Al Cl2 Y' _chemical_formula_weight 515.35 _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 85.234(2) _cell_angle_beta 77.644(2) _cell_angle_gamma 69.362(2) _cell_formula_units_Z 2 _cell_length_a 8.8505(10) _cell_length_b 9.5965(11) _cell_length_c 16.7001(19) _cell_measurement_reflns_used ? _cell_measurement_temperature 163(2) _cell_measurement_theta_max ? _cell_measurement_theta_min ? _cell_volume 1296.6(3) _diffrn_ambient_temperature 163(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 0.0171 _diffrn_reflns_av_sigmaI/netI 0.0175 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 15985 _diffrn_reflns_theta_max 28.28 _diffrn_reflns_theta_min 1.25 _diffrn_standards_decay_% ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_number ? _exptl_absorpt_coefficient_mu 2.497 _exptl_absorpt_correction_T_max 0.6762 _exptl_absorpt_correction_T_min 0.3930 _exptl_absorpt_correction_type ? _exptl_absorpt_process_details ? _exptl_crystal_colour ? _exptl_crystal_density_diffrn 1.320 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description ? _exptl_crystal_F_000 540 _exptl_crystal_size_max 0.46 _exptl_crystal_size_mid 0.35 _exptl_crystal_size_min 0.17 _refine_ls_extinction_coef 0.0000(4) _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 1.050 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 414 _refine_ls_number_reflns 6139 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.050 _refine_ls_R_factor_all 0.0221 _refine_ls_R_factor_gt 0.0206 _refine_ls_shift/su_max 0.969 _refine_ls_shift/su_mean 0.002 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0276P)^2^+0.5662P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0521 _refine_ls_wR_factor_ref 0.0530 _reflns_number_gt 5897 _reflns_number_total 6139 _reflns_threshold_expression >2sigma(I) _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' 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 4060182 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 Y1 Y 0.104881(14) 0.231843(12) 0.227728(7) 0.01183(4) Uani 1 1 d . . . Al1 Al 0.21628(6) 0.34250(5) 0.40726(3) 0.02210(9) Uani 1 1 d . . . Cl1 Cl -0.03059(4) 0.37111(4) 0.37545(2) 0.02171(7) Uani 1 1 d . . . Cl2 Cl 0.37004(4) 0.19891(4) 0.29616(2) 0.01941(7) Uani 1 1 d . . . C1 C 0.10977(17) -0.01526(14) 0.31016(8) 0.0167(2) Uani 1 1 d . . . C2 C 0.21916(16) -0.06029(14) 0.23373(8) 0.0167(2) Uani 1 1 d . . . C3 C 0.12431(17) -0.02432(14) 0.17139(8) 0.0175(3) Uani 1 1 d . . . C4 C -0.04383(16) 0.04497(14) 0.20901(8) 0.0168(2) Uani 1 1 d . . . C5 C -0.05221(16) 0.05113(15) 0.29468(8) 0.0172(3) Uani 1 1 d . . . C6 C 0.1546(2) -0.04470(17) 0.39330(9) 0.0228(3) Uani 1 1 d . . . C7 C 0.40139(19) -0.14370(17) 0.22057(11) 0.0250(3) Uani 1 1 d . . . C8 C 0.1904(2) -0.07849(17) 0.08455(9) 0.0250(3) Uani 1 1 d . . . C9 C -0.19238(19) 0.08090(18) 0.17041(10) 0.0246(3) Uani 1 1 d . . . C10 C -0.20893(19) 0.10526(19) 0.35775(10) 0.0254(3) Uani 1 1 d . . . C11 C 0.20528(18) 0.44307(16) 0.14457(9) 0.0214(3) Uani 1 1 d . . . C12 C 0.22168(17) 0.33525(16) 0.08714(8) 0.0206(3) Uani 1 1 d . . . C13 C 0.06141(18) 0.34286(15) 0.08128(8) 0.0196(3) Uani 1 1 d . . . C14 C -0.05254(17) 0.44981(16) 0.13834(9) 0.0205(3) Uani 1 1 d . . . C15 C 0.03620(19) 0.51406(15) 0.17614(9) 0.0211(3) Uani 1 1 d . . . C16 C 0.3450(3) 0.4863(3) 0.15926(14) 0.0417(5) Uani 1 1 d . . . C17 C 0.3841(2) 0.2417(2) 0.03678(13) 0.0416(5) Uani 1 1 d . . . C18 C 0.0184(3) 0.2751(2) 0.01533(11) 0.0380(4) Uani 1 1 d . . . C19 C -0.2368(2) 0.5029(3) 0.14783(16) 0.0432(5) Uani 1 1 d . . . C20 C -0.0415(3) 0.64930(19) 0.23003(12) 0.0426(5) Uani 1 1 d . . . C21 C 0.2384(3) 0.2272(2) 0.50878(10) 0.0324(4) Uani 1 1 d . . . C22 C 0.3785(3) 0.2268(3) 0.54649(16) 0.0534(6) Uani 1 1 d . . . C23 C 0.2598(2) 0.53120(18) 0.39438(10) 0.0270(3) Uani 1 1 d . . . C24 C 0.4393(3) 0.5153(2) 0.37665(13) 0.0410(4) Uani 1 1 d . . . H6A H 0.094(3) 0.036(2) 0.4287(13) 0.033(5) Uiso 1 1 d . . . H6B H 0.263(3) -0.055(2) 0.3912(13) 0.037(5) Uiso 1 1 d . . . H6C H 0.139(3) -0.138(3) 0.4182(13) 0.042(6) Uiso 1 1 d . . . H7A H 0.446(3) -0.135(3) 0.2633(15) 0.046(6) Uiso 1 1 d . . . H7B H 0.430(3) -0.242(3) 0.2139(16) 0.060(7) Uiso 1 1 d . . . H7C H 0.460(3) -0.116(3) 0.1697(15) 0.051(7) Uiso 1 1 d . . . H8A H 0.112(3) -0.040(2) 0.0502(13) 0.038(5) Uiso 1 1 d . . . H8B H 0.283(3) -0.054(3) 0.0598(14) 0.046(6) Uiso 1 1 d . . . H8C H 0.216(3) -0.184(3) 0.0862(13) 0.042(6) Uiso 1 1 d . . . H9A H -0.265(3) 0.178(3) 0.1772(15) 0.057(7) Uiso 1 1 d . . . H9B H -0.255(3) 0.019(2) 0.1938(14) 0.042(6) Uiso 1 1 d . . . H9C H -0.166(3) 0.067(3) 0.1129(15) 0.047(6) Uiso 1 1 d . . . H10A H -0.282(3) 0.193(3) 0.3421(14) 0.045(6) Uiso 1 1 d . . . H10B H -0.190(3) 0.125(3) 0.4064(15) 0.048(6) Uiso 1 1 d . . . H10C H -0.258(3) 0.031(3) 0.3672(15) 0.055(7) Uiso 1 1 d . . . H16A H 0.382(3) 0.544(3) 0.1139(15) 0.049(6) Uiso 1 1 d . . . H16B H 0.320(4) 0.546(4) 0.207(2) 0.083(10) Uiso 1 1 d . . . H16C H 0.436(4) 0.403(3) 0.1660(17) 0.072(9) Uiso 1 1 d . . . H17A H 0.433(3) 0.301(3) -0.0033(17) 0.066(8) Uiso 1 1 d . . . H17B H 0.458(4) 0.176(3) 0.0666(18) 0.075(9) Uiso 1 1 d . . . H17C H 0.366(3) 0.179(3) 0.0022(18) 0.070(9) Uiso 1 1 d . . . H18A H -0.066(3) 0.238(3) 0.0377(15) 0.052(7) Uiso 1 1 d . . . H18B H -0.025(3) 0.349(3) -0.0235(15) 0.052(7) Uiso 1 1 d . . . H18C H 0.114(4) 0.194(3) -0.0150(18) 0.074(9) Uiso 1 1 d . . . H19A H -0.279(4) 0.600(3) 0.1255(18) 0.073(8) Uiso 1 1 d . . . H19B H -0.286(4) 0.505(3) 0.203(2) 0.081(9) Uiso 1 1 d . . . H19C H -0.272(5) 0.440(4) 0.128(2) 0.112(14) Uiso 1 1 d . . . H20A H -0.079(4) 0.736(3) 0.1996(18) 0.076(9) Uiso 1 1 d . . . H20B H 0.029(4) 0.662(3) 0.256(2) 0.081(10) Uiso 1 1 d . . . H20C H -0.131(4) 0.648(4) 0.269(2) 0.089(11) Uiso 1 1 d . . . H21A H 0.251(3) 0.138(3) 0.5014(16) 0.062(8) Uiso 1 1 d . . . H21B H 0.139(4) 0.264(4) 0.546(2) 0.087(10) Uiso 1 1 d . . . H22A H 0.397(3) 0.162(3) 0.5987(16) 0.059(7) Uiso 1 1 d . . . H22B H 0.465(3) 0.165(3) 0.5100(16) 0.053(7) Uiso 1 1 d . . . H22C H 0.380(5) 0.336(5) 0.551(2) 0.128(15) Uiso 1 1 d . . . H23A H 0.214(3) 0.576(3) 0.4369(16) 0.050(7) Uiso 1 1 d . . . H23B H 0.214(3) 0.578(3) 0.3612(16) 0.050(7) Uiso 1 1 d . . . H24A H 0.504(3) 0.456(3) 0.3221(15) 0.052(7) Uiso 1 1 d . . . H24B H 0.453(3) 0.614(3) 0.3712(16) 0.063(7) Uiso 1 1 d . . . H24C H 0.497(3) 0.459(3) 0.4195(16) 0.060(7) Uiso 1 1 d . . . 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 Y1 0.01270(6) 0.01115(6) 0.01108(6) 0.00074(4) -0.00177(4) -0.00394(4) Al1 0.0322(2) 0.0219(2) 0.0163(2) 0.00080(16) -0.00744(17) -0.01298(18) Cl1 0.02290(16) 0.02215(16) 0.01596(15) -0.00382(12) 0.00054(12) -0.00448(13) Cl2 0.01709(15) 0.01959(15) 0.02251(16) -0.00035(12) -0.00646(12) -0.00595(12) C1 0.0204(6) 0.0122(6) 0.0182(6) 0.0031(5) -0.0045(5) -0.0066(5) C2 0.0186(6) 0.0106(5) 0.0206(6) -0.0005(5) -0.0050(5) -0.0037(5) C3 0.0215(6) 0.0133(6) 0.0188(6) -0.0010(5) -0.0049(5) -0.0067(5) C4 0.0188(6) 0.0144(6) 0.0197(6) 0.0024(5) -0.0057(5) -0.0081(5) C5 0.0181(6) 0.0153(6) 0.0195(6) 0.0038(5) -0.0026(5) -0.0089(5) C6 0.0310(8) 0.0188(7) 0.0196(7) 0.0053(5) -0.0085(6) -0.0091(6) C7 0.0202(7) 0.0190(7) 0.0316(8) -0.0042(6) -0.0065(6) 0.0000(6) C8 0.0318(8) 0.0208(7) 0.0210(7) -0.0056(5) -0.0054(6) -0.0060(6) C9 0.0224(7) 0.0258(8) 0.0304(8) 0.0056(6) -0.0112(6) -0.0119(6) C10 0.0216(7) 0.0288(8) 0.0244(8) 0.0042(6) 0.0013(6) -0.0115(6) C11 0.0259(7) 0.0220(7) 0.0220(7) 0.0102(5) -0.0093(6) -0.0148(6) C12 0.0201(7) 0.0212(7) 0.0156(6) 0.0058(5) 0.0019(5) -0.0055(5) C13 0.0289(7) 0.0191(6) 0.0142(6) 0.0063(5) -0.0080(5) -0.0116(6) C14 0.0176(6) 0.0203(6) 0.0215(7) 0.0096(5) -0.0052(5) -0.0051(5) C15 0.0318(8) 0.0134(6) 0.0162(6) 0.0038(5) -0.0044(6) -0.0064(5) C16 0.0478(11) 0.0519(12) 0.0475(11) 0.0270(10) -0.0270(9) -0.0397(10) C17 0.0307(9) 0.0412(10) 0.0315(9) 0.0084(8) 0.0122(8) 0.0011(8) C18 0.0710(14) 0.0351(9) 0.0241(8) 0.0117(7) -0.0258(9) -0.0310(10) C19 0.0181(8) 0.0445(11) 0.0580(13) 0.0269(10) -0.0083(8) -0.0054(7) C20 0.0751(15) 0.0153(7) 0.0268(9) -0.0003(6) -0.0080(10) -0.0038(8) C21 0.0479(10) 0.0385(9) 0.0212(8) 0.0081(7) -0.0144(7) -0.0248(8) C22 0.0573(14) 0.0736(16) 0.0464(13) 0.0282(12) -0.0311(11) -0.0376(13) C23 0.0465(10) 0.0200(7) 0.0176(7) -0.0027(6) -0.0081(7) -0.0136(7) C24 0.0549(12) 0.0369(10) 0.0447(11) 0.0084(8) -0.0200(10) -0.0284(9)