#------------------------------------------------------------------------------ #$Date: 2018-09-01 00:18:24 +0100 (Sat, 01 Sep 2018) $ #$Revision: 210276 $ #$URL: svn://www.crystallography.net/cod/cif/4/30/09/4300982.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_4300982 loop_ _publ_author_name 'Bacchi, Alessia' 'Bosetti, Elsa' 'Carcelli, Mauro' 'Pelagatti, Paolo' 'Rogolino, Dominga' 'Pelizzi, Giancarlo' _publ_section_title ; "Venetian Blinds" Mechanism of Solvation/Desolvation in Palladium(II) Wheel-and-Axle Organic--Inorganic Diols ; _journal_coden_ASTM INOCAJ _journal_issue 2 _journal_name_full 'Inorganic Chemistry' _journal_page_first 431 _journal_page_last 442 _journal_paper_doi 10.1021/ic048896m _journal_volume 44 _journal_year 2005 _chemical_formula_sum 'C44 H46 Cl2 N2 O4 Pd' _chemical_formula_weight 844.13 _space_group_IT_number 2 _symmetry_cell_setting tericlinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 100.534(2) _cell_angle_beta 96.889(2) _cell_angle_gamma 98.944(2) _cell_formula_units_Z 1 _cell_length_a 7.9754(7) _cell_length_b 11.2200(10) _cell_length_c 11.5430(10) _cell_measurement_temperature 293(2) _cell_volume 991.38(15) _diffrn_ambient_temperature 293(2) _exptl_crystal_density_diffrn 1.414 _cod_duplicate_entry 4308395 _cod_database_code 4300982 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 Pd1 Pd 0.0000 0.0000 0.0000 0.03329(6) Uani 1 2 d S . . Cl1 Cl 0.11693(5) -0.03146(4) -0.17301(4) 0.04743(9) Uani 1 1 d . . . N1 N -0.15586(15) 0.10095(11) -0.07492(11) 0.0348(2) Uani 1 1 d . . . O1 O -0.63901(15) 0.30133(12) -0.18098(11) 0.0450(3) Uani 1 1 d . . . C1 C -0.49998(18) 0.30022(13) -0.24795(12) 0.0348(3) Uani 1 1 d . . . C2 C -0.37496(18) 0.23345(13) -0.18379(12) 0.0336(3) Uani 1 1 d . . . C3 C -0.43889(19) 0.13791(15) -0.13091(15) 0.0420(3) Uani 1 1 d . . . C4 C -0.32619(19) 0.07548(15) -0.07684(15) 0.0424(3) Uani 1 1 d . . . C5 C -0.09368(19) 0.19212(14) -0.12743(14) 0.0388(3) Uani 1 1 d . . . C6 C -0.19890(19) 0.25991(14) -0.18116(14) 0.0390(3) Uani 1 1 d . . . C7 C -0.41782(18) 0.43443(13) -0.24395(12) 0.0346(3) Uani 1 1 d . . . C8 C -0.3739(2) 0.51370(16) -0.13264(14) 0.0463(3) Uani 1 1 d . . . C9 C -0.3060(3) 0.63695(18) -0.12111(17) 0.0552(4) Uani 1 1 d . . . C10 C -0.2791(3) 0.68429(16) -0.22141(19) 0.0542(4) Uani 1 1 d . . . C11 C -0.3236(3) 0.60752(16) -0.33219(17) 0.0509(4) Uani 1 1 d . . . C12 C -0.3932(2) 0.48350(14) -0.34405(14) 0.0419(3) Uani 1 1 d . . . C13 C -0.5609(2) 0.22354(13) -0.37484(14) 0.0404(3) Uani 1 1 d . . . C14 C -0.7350(3) 0.17877(19) -0.41438(19) 0.0575(5) Uani 1 1 d . . . C15 C -0.7903(4) 0.1101(2) -0.5303(2) 0.0751(7) Uani 1 1 d . . . C16 C -0.6747(4) 0.08441(19) -0.6049(2) 0.0735(7) Uani 1 1 d . . . C17 C -0.5022(4) 0.12618(19) -0.56689(18) 0.0658(6) Uani 1 1 d . . . C18 C -0.4450(3) 0.19572(16) -0.45169(16) 0.0501(4) Uani 1 1 d . . . O100 O -0.8668(2) 0.44799(15) -0.24411(14) 0.0635(4) Uani 1 1 d . . . C100 C -0.7807(5) 0.6577(3) -0.2033(5) 0.1369(19) Uani 1 1 d . . . H10I H -0.8239 0.7318 -0.1737 0.164 Uiso 1 1 calc R . . H10J H -0.6569 0.6731 -0.1805 0.164 Uiso 1 1 calc R . . C101 C -0.8625(5) 0.5523(4) -0.1567(2) 0.1052(12) Uani 1 1 d . . . H10K H -0.7960 0.5468 -0.0824 0.126 Uiso 1 1 calc R . . H10L H -0.9778 0.5614 -0.1427 0.126 Uiso 1 1 calc R . . C102 C -0.8281(5) 0.6191(3) -0.3327(4) 0.1087(12) Uani 1 1 d . . . H10M H -0.7300 0.6387 -0.3725 0.130 Uiso 1 1 calc R . . H10N H -0.9192 0.6593 -0.3614 0.130 Uiso 1 1 calc R . . C103 C -0.8868(4) 0.4848(3) -0.3537(2) 0.0781(7) Uani 1 1 d . . . H10O H -1.0065 0.4637 -0.3901 0.094 Uiso 1 1 calc R . . H10P H -0.8197 0.4429 -0.4073 0.094 Uiso 1 1 calc R . . H11 H 0.028(3) 0.2050(17) -0.1277(16) 0.040(5) Uiso 1 1 d . . . H7 H -0.423(3) 0.4339(19) -0.4184(19) 0.048(5) Uiso 1 1 d . . . H10 H -0.151(3) 0.3198(18) -0.2149(18) 0.045(5) Uiso 1 1 d . . . H12 H -0.368(3) 0.013(2) -0.0427(19) 0.052(5) Uiso 1 1 d . . . H8 H -0.556(3) 0.114(2) -0.1343(19) 0.055(6) Uiso 1 1 d . . . H14 H -0.812(3) 0.204(2) -0.365(2) 0.064(7) Uiso 1 1 d . . . H6 H -0.311(3) 0.640(2) -0.399(2) 0.065(7) Uiso 1 1 d . . . H5 H -0.232(3) 0.766(2) -0.214(2) 0.063(6) Uiso 1 1 d . . . H3 H -0.388(3) 0.480(2) -0.066(2) 0.058(6) Uiso 1 1 d . . . H1O H -0.696(3) 0.344(2) -0.204(2) 0.055(6) Uiso 1 1 d . . . H18 H -0.327(3) 0.2224(19) -0.4288(18) 0.049(5) Uiso 1 1 d . . . H4 H -0.281(3) 0.685(2) -0.049(2) 0.073(7) Uiso 1 1 d . . . H17 H -0.419(3) 0.109(2) -0.615(2) 0.066(7) Uiso 1 1 d . . . H15 H -0.903(4) 0.081(3) -0.554(3) 0.103(10) Uiso 1 1 d . . . H16 H -0.730(4) 0.035(3) -0.680(3) 0.082(8) 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 Pd1 0.03088(8) 0.03241(8) 0.03794(9) 0.01555(6) -0.00195(5) 0.00562(5) Cl1 0.0492(2) 0.0542(2) 0.0447(2) 0.01850(17) 0.00795(16) 0.01660(17) N1 0.0322(5) 0.0356(6) 0.0392(6) 0.0170(5) 0.0003(4) 0.0072(4) O1 0.0399(6) 0.0565(7) 0.0498(6) 0.0272(5) 0.0120(5) 0.0193(5) C1 0.0352(6) 0.0390(7) 0.0343(6) 0.0165(5) 0.0028(5) 0.0110(5) C2 0.0347(6) 0.0359(6) 0.0336(6) 0.0147(5) 0.0023(5) 0.0098(5) C3 0.0315(7) 0.0490(8) 0.0523(8) 0.0279(7) 0.0051(6) 0.0088(6) C4 0.0352(7) 0.0473(8) 0.0523(8) 0.0307(7) 0.0049(6) 0.0080(6) C5 0.0318(6) 0.0380(7) 0.0492(8) 0.0191(6) 0.0023(6) 0.0054(5) C6 0.0364(7) 0.0373(7) 0.0482(8) 0.0225(6) 0.0051(6) 0.0068(5) C7 0.0365(6) 0.0360(6) 0.0345(6) 0.0122(5) 0.0018(5) 0.0137(5) C8 0.0546(9) 0.0501(9) 0.0353(7) 0.0110(6) 0.0000(6) 0.0148(7) C9 0.0639(11) 0.0479(9) 0.0469(9) -0.0007(7) -0.0091(8) 0.0145(8) C10 0.0570(10) 0.0354(8) 0.0664(11) 0.0099(7) -0.0038(8) 0.0078(7) C11 0.0635(11) 0.0415(8) 0.0516(9) 0.0205(7) 0.0070(8) 0.0098(7) C12 0.0550(9) 0.0372(7) 0.0359(7) 0.0119(6) 0.0052(6) 0.0117(6) C13 0.0516(8) 0.0320(6) 0.0385(7) 0.0149(5) -0.0029(6) 0.0089(6) C14 0.0560(11) 0.0547(10) 0.0565(11) 0.0171(8) -0.0085(8) 0.0007(8) C15 0.0829(16) 0.0583(12) 0.0681(14) 0.0163(10) -0.0279(13) -0.0097(11) C16 0.121(2) 0.0415(9) 0.0473(10) 0.0074(8) -0.0168(13) 0.0079(11) C17 0.1120(19) 0.0449(9) 0.0445(9) 0.0100(8) 0.0090(11) 0.0276(11) C18 0.0688(12) 0.0413(8) 0.0429(8) 0.0113(6) 0.0051(8) 0.0179(8) O100 0.0610(8) 0.0725(9) 0.0697(9) 0.0292(7) 0.0151(7) 0.0299(7) C100 0.111(3) 0.0671(18) 0.199(5) -0.025(2) -0.048(3) 0.0292(18) C101 0.134(3) 0.136(3) 0.0593(14) 0.0094(16) -0.0001(15) 0.091(3) C102 0.112(3) 0.094(2) 0.153(3) 0.070(2) 0.056(2) 0.035(2) C103 0.0904(18) 0.0895(17) 0.0617(13) 0.0225(12) 0.0058(12) 0.0349(14) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pd1 N1 2.0283(11) 2 ? Pd1 N1 2.0283(11) . ? Pd1 Cl1 2.2964(4) . ? Pd1 Cl1 2.2964(4) 2 ? N1 C4 1.3406(19) . ? N1 C5 1.3419(18) . ? O1 C1 1.4260(18) . ? C1 C7 1.536(2) . ? C1 C13 1.536(2) . ? C1 C2 1.5369(18) . ? C2 C6 1.385(2) . ? C2 C3 1.388(2) . ? C3 C4 1.382(2) . ? C5 C6 1.3833(19) . ? C7 C12 1.389(2) . ? C7 C8 1.394(2) . ? C8 C9 1.380(3) . ? C9 C10 1.385(3) . ? C10 C11 1.377(3) . ? C11 C12 1.391(2) . ? C13 C18 1.387(3) . ? C13 C14 1.392(3) . ? C14 C15 1.398(3) . ? C15 C16 1.363(4) . ? C16 C17 1.373(4) . ? C17 C18 1.396(3) . ? O100 C101 1.392(3) . ? O100 C103 1.400(3) . ? C100 C102 1.463(6) . ? C100 C101 1.479(6) . ? C102 C103 1.472(4) . ?