#------------------------------------------------------------------------------ #$Date: 2015-01-27 19:58:39 +0000 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: svn://www.crystallography.net/cod/cif/4/06/03/4060325.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_4060325 _publ_section_title ; Synthesis and Reactivity of New [kappa2-P,N]Pt(II) Complexes of Diisopropyphosphino-Substituted 2-Dimethylaminoindene ; _journal_name_full Organometallics _journal_paper_doi 10.1021/om049034w _journal_year 2005 _chemical_formula_sum 'C17 H26 Cl2 N P Pt' _chemical_formula_weight 541.35 _space_group_IT_number 19 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 7.6580(3) _cell_length_b 15.2323(6) _cell_length_c 16.8331(7) _cell_measurement_temperature 193(2) _cell_volume 1963.56(14) _diffrn_ambient_temperature 193(2) _exptl_crystal_density_diffrn 1.831 _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 ; _cod_database_code 4060325 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -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 Pt Pt 0.031493(16) 0.074526(7) 0.178284(6) 0.02112(4) Uani 1 1 d . . . Cl1 Cl 0.23622(13) 0.08988(6) 0.28338(5) 0.0400(2) Uani 1 1 d . . . Cl2 Cl 0.10255(12) 0.21139(5) 0.13084(4) 0.03132(16) Uani 1 1 d . . . P P -0.16490(10) 0.05737(4) 0.08412(4) 0.01859(15) Uani 1 1 d . . . N N -0.0440(4) -0.04835(16) 0.22179(14) 0.0265(5) Uani 1 1 d . . . C1 C -0.2781(5) -0.1711(2) 0.19606(19) 0.0331(8) Uani 1 1 d . . . H1A H -0.1938 -0.2203 0.1953 0.040 Uiso 1 1 calc R . . H1B H -0.3366 -0.1689 0.2485 0.040 Uiso 1 1 calc R . . C2 C -0.1912(4) -0.08515(17) 0.17644(17) 0.0235(6) Uani 1 1 d . . . C3 C -0.2591(4) -0.04698(18) 0.11230(16) 0.0209(6) Uani 1 1 d . . . C3A C -0.3947(4) -0.10574(18) 0.07941(17) 0.0227(6) Uani 1 1 d . . . C4 C -0.4936(4) -0.1025(2) 0.00983(18) 0.0268(7) Uani 1 1 d . . . H4A H -0.4823 -0.0545 -0.0258 0.032 Uiso 1 1 calc R . . C5 C -0.6088(5) -0.1704(2) -0.0064(2) 0.0325(7) Uani 1 1 d . . . H5A H -0.6772 -0.1686 -0.0534 0.039 Uiso 1 1 calc R . . C6 C -0.6252(5) -0.2407(2) 0.0452(2) 0.0363(8) Uani 1 1 d . . . H6A H -0.7069 -0.2859 0.0339 0.044 Uiso 1 1 calc R . . C7 C -0.5241(5) -0.2459(2) 0.1132(2) 0.0347(7) Uani 1 1 d . . . H7A H -0.5340 -0.2949 0.1479 0.042 Uiso 1 1 calc R . . C7A C -0.4076(5) -0.17828(19) 0.12986(17) 0.0266(6) Uani 1 1 d . . . C11 C -0.0907(4) 0.03975(19) -0.01861(16) 0.0232(6) Uani 1 1 d . . . H11 H -0.1910 0.0151 -0.0495 0.028 Uiso 1 1 calc R . . C12 C -0.0315(6) 0.1246(2) -0.06001(18) 0.0340(7) Uani 1 1 d . . . H12A H -0.1277 0.1671 -0.0600 0.051 Uiso 1 1 calc R . . H12B H 0.0022 0.1115 -0.1149 0.051 Uiso 1 1 calc R . . H12C H 0.0686 0.1494 -0.0316 0.051 Uiso 1 1 calc R . . C13 C 0.0552(5) -0.0285(2) -0.0185(2) 0.0358(8) Uani 1 1 d . . . H13A H 0.0141 -0.0822 0.0076 0.054 Uiso 1 1 calc R . . H13B H 0.1564 -0.0053 0.0103 0.054 Uiso 1 1 calc R . . H13C H 0.0888 -0.0419 -0.0734 0.054 Uiso 1 1 calc R . . C14 C -0.3335(4) 0.14330(19) 0.08337(18) 0.0253(6) Uani 1 1 d . . . H14 H -0.2771 0.1976 0.0619 0.030 Uiso 1 1 calc R . . C15 C -0.4889(5) 0.1238(2) 0.0299(2) 0.0351(8) Uani 1 1 d . . . H15A H -0.4476 0.1112 -0.0240 0.053 Uiso 1 1 calc R . . H15B H -0.5669 0.1748 0.0288 0.053 Uiso 1 1 calc R . . H15C H -0.5523 0.0727 0.0506 0.053 Uiso 1 1 calc R . . C16 C -0.3894(5) 0.1642(3) 0.1684(2) 0.0421(9) Uani 1 1 d . . . H16A H -0.2858 0.1765 0.2007 0.063 Uiso 1 1 calc R . . H16B H -0.4520 0.1138 0.1907 0.063 Uiso 1 1 calc R . . H16C H -0.4661 0.2157 0.1683 0.063 Uiso 1 1 calc R . . C17 C -0.1004(6) -0.0409(3) 0.30706(17) 0.0448(10) Uani 1 1 d . . . H17A H -0.0048 -0.0164 0.3387 0.067 Uiso 1 1 calc R . . H17B H -0.1310 -0.0992 0.3274 0.067 Uiso 1 1 calc R . . H17C H -0.2024 -0.0022 0.3106 0.067 Uiso 1 1 calc R . . C18 C 0.1056(5) -0.1119(2) 0.2168(2) 0.0409(9) Uani 1 1 d . . . H18A H 0.2054 -0.0887 0.2466 0.061 Uiso 1 1 calc R . . H18B H 0.1389 -0.1201 0.1611 0.061 Uiso 1 1 calc R . . H18C H 0.0702 -0.1684 0.2396 0.061 Uiso 1 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 Pt 0.02412(6) 0.02115(6) 0.01809(6) -0.00133(4) -0.00153(4) -0.00336(4) Cl1 0.0450(5) 0.0440(5) 0.0308(4) 0.0031(3) -0.0153(4) -0.0156(4) Cl2 0.0366(4) 0.0245(4) 0.0328(4) 0.0005(3) -0.0027(3) -0.0084(3) P 0.0196(4) 0.0172(4) 0.0191(3) -0.0003(2) 0.0004(3) 0.0001(3) N 0.0304(14) 0.0297(13) 0.0195(11) 0.0037(9) -0.0042(12) -0.0044(12) C1 0.041(2) 0.0249(15) 0.0335(17) 0.0062(13) -0.0081(15) -0.0099(14) C2 0.0269(16) 0.0201(13) 0.0234(13) 0.0008(13) -0.0001(12) -0.0042(11) C3 0.0235(16) 0.0179(13) 0.0213(13) -0.0006(10) 0.0019(12) -0.0016(11) C3A 0.0206(15) 0.0217(13) 0.0258(13) -0.0029(11) 0.0014(13) 0.0026(12) C4 0.0213(19) 0.0243(14) 0.0348(15) -0.0045(11) -0.0054(13) 0.0037(12) C5 0.0268(18) 0.0289(17) 0.0418(17) -0.0045(14) -0.0097(15) 0.0054(15) C6 0.030(2) 0.0255(16) 0.053(2) -0.0095(14) -0.0017(17) -0.0051(14) C7 0.0378(19) 0.0206(14) 0.0459(18) 0.0012(12) -0.0019(17) -0.0070(14) C7A 0.0284(16) 0.0224(15) 0.0291(15) -0.0021(11) -0.0002(14) -0.0039(13) C11 0.0243(16) 0.0277(14) 0.0175(12) -0.0013(10) 0.0013(12) 0.0015(13) C12 0.0430(19) 0.0321(16) 0.0267(14) 0.0031(12) 0.0041(16) -0.0043(16) C13 0.038(2) 0.0343(17) 0.0356(17) -0.0046(13) 0.0085(16) 0.0119(16) C14 0.0231(16) 0.0201(14) 0.0327(16) -0.0002(11) 0.0018(13) 0.0050(12) C15 0.032(2) 0.0295(16) 0.0436(18) -0.0009(14) -0.0072(16) 0.0061(14) C16 0.039(2) 0.048(2) 0.0401(19) -0.0106(16) 0.0043(18) 0.0133(17) C17 0.068(3) 0.046(2) 0.0206(15) 0.0025(13) -0.0032(17) -0.025(2) C18 0.038(2) 0.0296(17) 0.055(2) 0.0075(16) -0.0168(19) -0.0012(17) 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 Pt N 2.091(2) . ? Pt P 2.2006(7) . ? Pt Cl2 2.2978(8) . ? Pt Cl1 2.3753(8) . ? P C3 1.809(3) . ? P C14 1.839(3) . ? P C11 1.840(3) . ? N C2 1.472(4) . ? N C18 1.502(5) . ? N C17 1.503(4) . ? C1 C7A 1.496(5) . ? C1 C2 1.505(4) . ? C2 C3 1.332(4) . ? C3 C3A 1.478(4) . ? C3A C4 1.396(4) . ? C3A C7A 1.397(4) . ? C4 C5 1.386(5) . ? C5 C6 1.386(5) . ? C6 C7 1.383(5) . ? C7 C7A 1.391(5) . ? C11 C13 1.527(4) . ? C11 C12 1.537(4) . ? C14 C15 1.521(5) . ? C14 C16 1.527(4) . ?