#------------------------------------------------------------------------------ #$Date: 2026-07-29 07:26:29 +0100 (Wed, 29 Jul 2026) $ #$Revision: 306705 $ #$URL: svn://www.crystallography.net/cod/cif/4/06/01/4060181.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_4060181 loop_ _publ_author_name 'Evans, William J.' 'Champagne, Timothy M.' 'Giarikos, Dimitrios G.' 'Ziller, Joseph W.' _publ_section_title 'Lanthanide Metallocene Reactivity with Dialkyl Aluminum Chlorides:  Modeling Reactions Used to Generate Isoprene Polymerization Catalysts' _journal_issue 4 _journal_name_full Organometallics _journal_page_first 570 _journal_page_last 579 _journal_paper_doi 10.1021/om049484o _journal_volume 24 _journal_year 2005 _chemical_formula_sum 'C22 H36 Al Cl2 Y' _chemical_formula_weight 487.30 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 90.00 _cell_angle_beta 103.951(2) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 10.4245(12) _cell_length_b 12.8985(15) _cell_length_c 18.323(2) _cell_measurement_temperature 163(2) _cell_volume 2391.0(5) _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 0.0253 _diffrn_reflns_av_sigmaI/netI 0.0198 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 24484 _diffrn_reflns_theta_max 28.29 _diffrn_reflns_theta_min 1.95 _diffrn_standards_decay_% ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_number ? _exptl_absorpt_coefficient_mu 2.704 _exptl_absorpt_correction_T_max 0.5513 _exptl_absorpt_correction_T_min 0.4110 _exptl_absorpt_correction_type ? _exptl_absorpt_process_details ? _exptl_crystal_density_diffrn 1.354 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1016 _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.26 _exptl_crystal_size_min 0.25 _refine_ls_extinction_coef ? _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.071 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 355 _refine_ls_number_reflns 5750 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.071 _refine_ls_R_factor_all 0.0317 _refine_ls_R_factor_gt 0.0268 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0362P)^2^+2.1964P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0705 _refine_ls_wR_factor_ref 0.0730 _reflns_number_gt 5201 _reflns_number_total 5750 _reflns_threshold_expression >2sigma(I) _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' 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_original_sg_symbol_H-M 'P 21/n' _cod_database_code 4060181 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Y1 Y 0.352444(16) 0.229527(13) 0.075682(9) 0.01181(6) Uani 1 1 d . . . Al1 Al 0.52457(6) 0.27843(5) -0.07679(3) 0.02000(13) Uani 1 1 d . . . Cl1 Cl 0.49731(5) 0.13433(3) -0.01211(3) 0.01851(10) Uani 1 1 d . . . Cl2 Cl 0.41104(5) 0.38250(3) -0.01564(3) 0.01929(10) Uani 1 1 d . . . C1 C 0.56408(19) 0.17526(16) 0.18108(10) 0.0202(4) Uani 1 1 d . . . C2 C 0.45517(19) 0.16709(15) 0.21468(10) 0.0183(4) Uani 1 1 d . . . C3 C 0.40622(19) 0.26873(15) 0.22125(10) 0.0176(4) Uani 1 1 d . . . C4 C 0.48285(19) 0.33899(15) 0.18969(10) 0.0173(4) Uani 1 1 d . . . C5 C 0.58167(19) 0.28128(15) 0.16587(11) 0.0186(4) Uani 1 1 d . . . C6 C 0.6518(3) 0.0863(2) 0.17147(14) 0.0327(5) Uani 1 1 d . . . C7 C 0.4152(3) 0.06763(17) 0.24676(13) 0.0289(5) Uani 1 1 d . . . C8 C 0.3107(2) 0.3005(2) 0.26670(12) 0.0275(5) Uani 1 1 d . . . C9 C 0.4708(3) 0.45525(16) 0.18783(13) 0.0277(5) Uani 1 1 d . . . C10 C 0.6927(2) 0.3267(2) 0.13727(13) 0.0308(5) Uani 1 1 d . . . C11 C 0.15019(18) 0.16972(16) -0.03294(10) 0.0180(4) Uani 1 1 d . . . C12 C 0.15671(18) 0.10081(15) 0.02856(11) 0.0170(4) Uani 1 1 d . . . C13 C 0.12242(18) 0.15757(15) 0.08747(10) 0.0170(4) Uani 1 1 d . . . C14 C 0.09879(18) 0.26224(15) 0.06340(11) 0.0181(4) Uani 1 1 d . . . C15 C 0.11473(19) 0.26921(15) -0.01133(11) 0.0190(4) Uani 1 1 d . . . C16 C 0.1620(2) 0.1391(2) -0.11036(12) 0.0291(5) Uani 1 1 d . . . C17 C 0.1842(2) -0.01362(16) 0.02855(14) 0.0260(4) Uani 1 1 d . . . C18 C 0.0871(2) 0.1091(2) 0.15453(13) 0.0274(5) Uani 1 1 d . . . C19 C 0.0473(2) 0.34822(19) 0.10434(15) 0.0295(5) Uani 1 1 d . . . C20 C 0.0826(2) 0.3633(2) -0.06025(15) 0.0329(5) Uani 1 1 d . . . C21 C 0.71231(18) 0.32023(17) -0.05630(11) 0.0204(4) Uani 1 1 d . . . H21A H 0.7479 0.3275 -0.0019 0.031 Uiso 1 1 calc R . . H21B H 0.7195 0.3867 -0.0810 0.031 Uiso 1 1 calc R . . H21C H 0.7626 0.2673 -0.0759 0.031 Uiso 1 1 calc R . . C22 C 0.43102(19) 0.25917(15) -0.18401(9) 0.0168(4) Uani 1 1 d . . . H22A H 0.3393 0.2387 -0.1873 0.025 Uiso 1 1 calc R . . H22B H 0.4754 0.2050 -0.2063 0.025 Uiso 1 1 calc R . . H22C H 0.4323 0.3244 -0.2113 0.025 Uiso 1 1 calc R . . H6A H 0.600(3) 0.024(2) 0.1507(17) 0.045(8) Uiso 1 1 d . . . H6B H 0.709(4) 0.068(3) 0.218(2) 0.063(10) Uiso 1 1 d . . . H6C H 0.708(3) 0.102(3) 0.140(2) 0.057(10) Uiso 1 1 d . . . H7A H 0.488(3) 0.036(2) 0.2822(15) 0.033(7) Uiso 1 1 d . . . H7B H 0.388(3) 0.015(2) 0.2065(16) 0.034(7) Uiso 1 1 d . . . H7C H 0.345(4) 0.077(3) 0.275(2) 0.062(10) Uiso 1 1 d . . . H8A H 0.244(4) 0.249(3) 0.265(2) 0.061(10) Uiso 1 1 d . . . H8B H 0.360(3) 0.321(3) 0.3173(19) 0.057(10) Uiso 1 1 d . . . H8C H 0.252(4) 0.361(3) 0.245(2) 0.065(11) Uiso 1 1 d . . . H9A H 0.377(3) 0.479(2) 0.1864(15) 0.035(7) Uiso 1 1 d . . . H9B H 0.497(3) 0.486(3) 0.1449(19) 0.052(9) Uiso 1 1 d . . . H9C H 0.518(4) 0.482(3) 0.230(2) 0.070(11) Uiso 1 1 d . . . H10A H 0.666(3) 0.384(2) 0.1076(17) 0.038(8) Uiso 1 1 d . . . H10B H 0.727(3) 0.274(2) 0.108(2) 0.049(9) Uiso 1 1 d . . . H10C H 0.756(3) 0.351(2) 0.1768(18) 0.047(9) Uiso 1 1 d . . . H16A H 0.235(4) 0.099(3) -0.1106(19) 0.059(10) Uiso 1 1 d . . . H16B H 0.081(3) 0.098(3) -0.1370(18) 0.055(9) Uiso 1 1 d . . . H16C H 0.162(4) 0.197(3) -0.142(2) 0.072(12) Uiso 1 1 d . . . H17A H 0.229(3) -0.032(2) -0.0104(18) 0.050(9) Uiso 1 1 d . . . H17B H 0.244(3) -0.039(3) 0.0718(19) 0.057(10) Uiso 1 1 d . . . H17C H 0.102(3) -0.061(3) 0.0182(18) 0.057(10) Uiso 1 1 d . . . H18A H -0.005(3) 0.097(2) 0.1450(16) 0.040(8) Uiso 1 1 d . . . H18B H 0.107(3) 0.152(3) 0.197(2) 0.057(10) Uiso 1 1 d . . . H18C H 0.137(3) 0.044(3) 0.1695(19) 0.058(10) Uiso 1 1 d . . . H19A H 0.104(3) 0.408(3) 0.1123(18) 0.053(9) Uiso 1 1 d . . . H19B H 0.042(3) 0.327(3) 0.1542(19) 0.051(9) Uiso 1 1 d . . . H19C H -0.044(3) 0.370(2) 0.0740(18) 0.052(9) Uiso 1 1 d . . . H20A H 0.118(3) 0.354(2) -0.1026(18) 0.043(8) Uiso 1 1 d . . . H20B H 0.119(3) 0.430(3) -0.0314(18) 0.054(9) Uiso 1 1 d . . . H20C H -0.018(4) 0.369(3) -0.082(2) 0.061(10) 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 0.01284(9) 0.01164(9) 0.01112(9) -0.00016(6) 0.00323(6) -0.00112(6) Al1 0.0216(3) 0.0235(3) 0.0165(3) -0.0002(2) 0.0077(2) -0.0048(2) Cl1 0.0214(2) 0.0156(2) 0.0198(2) -0.00073(16) 0.00751(17) 0.00289(16) Cl2 0.0215(2) 0.0134(2) 0.0238(2) 0.00372(16) 0.00692(17) -0.00165(16) C1 0.0199(9) 0.0234(10) 0.0140(8) -0.0007(7) -0.0023(7) 0.0026(7) C2 0.0231(9) 0.0173(9) 0.0119(8) 0.0014(7) -0.0007(7) -0.0025(7) C3 0.0212(9) 0.0202(9) 0.0114(8) -0.0017(7) 0.0037(7) -0.0031(7) C4 0.0231(9) 0.0152(9) 0.0123(8) -0.0027(7) 0.0020(7) -0.0047(7) C5 0.0158(8) 0.0245(10) 0.0136(8) -0.0015(7) 0.0002(7) -0.0039(7) C6 0.0318(12) 0.0339(13) 0.0275(11) -0.0020(10) -0.0024(10) 0.0150(10) C7 0.0408(13) 0.0206(10) 0.0211(10) 0.0061(8) -0.0010(9) -0.0090(9) C8 0.0292(11) 0.0364(12) 0.0190(10) -0.0064(9) 0.0101(9) -0.0042(10) C9 0.0469(14) 0.0161(10) 0.0194(10) -0.0027(8) 0.0064(9) -0.0049(9) C10 0.0208(10) 0.0493(15) 0.0210(10) 0.0033(10) 0.0028(8) -0.0096(10) C11 0.0122(8) 0.0249(10) 0.0162(8) -0.0025(7) 0.0021(7) -0.0030(7) C12 0.0129(8) 0.0165(9) 0.0212(9) -0.0027(7) 0.0033(7) -0.0033(7) C13 0.0137(8) 0.0199(9) 0.0181(9) 0.0001(7) 0.0051(7) -0.0040(7) C14 0.0140(8) 0.0185(9) 0.0221(9) -0.0024(7) 0.0052(7) -0.0001(7) C15 0.0129(8) 0.0215(10) 0.0211(9) 0.0043(7) 0.0013(7) -0.0007(7) C16 0.0219(10) 0.0474(14) 0.0180(10) -0.0084(10) 0.0047(8) -0.0036(10) C17 0.0209(10) 0.0168(10) 0.0383(12) -0.0047(9) 0.0033(9) -0.0016(8) C18 0.0259(11) 0.0354(12) 0.0225(10) 0.0035(9) 0.0093(8) -0.0092(9) C19 0.0236(11) 0.0272(11) 0.0381(13) -0.0092(10) 0.0080(9) 0.0054(9) C20 0.0215(11) 0.0350(13) 0.0390(13) 0.0190(11) 0.0014(10) 0.0029(9) C21 0.0144(8) 0.0330(11) 0.0164(9) -0.0045(8) 0.0089(7) -0.0108(8) C22 0.0229(9) 0.0230(9) 0.0034(7) 0.0004(6) 0.0013(6) -0.0144(7)