#------------------------------------------------------------------------------ #$Date: 2016-02-20 16:35:30 +0000 (Sat, 20 Feb 2016) $ #$Revision: 176787 $ #$URL: svn://www.crystallography.net/cod/cif/2/21/43/2214395.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2214395 loop_ _publ_author_name 'Song, Ah-Ran' 'Hwang, In-Chul' 'Ha, Kwang' _publ_section_title Dichlorido-1\k^2^Cl-\m-[(1,2,5,6-\h:3,4,7,8-\h)-1,3,5,7-cyclooctatetraene]dimethyl-2\k^2^C-diplatinum(II) _journal_coeditor_code SK3133 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1878 _journal_page_last m1878 _journal_paper_doi 10.1107/S1600536807028036 _journal_volume 63 _journal_year 2007 _chemical_formula_iupac '[Pt2 (C H3)2 Cl2 (C8 H8)]' _chemical_formula_moiety 'C10 H14 Cl2 Pt2' _chemical_formula_sum 'C10 H14 Cl2 Pt2' _chemical_formula_weight 595.29 _chemical_name_systematic ; Dichlorido-1\k^2^Cl-\m-[(1,2,5,6-\h:3,4,7,8-\h)-1,3,5,7- cyclooctatetraene]dimethyl-2\k^2^C-diplatinum(II) ; _space_group_IT_number 62 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2ac 2n' _symmetry_space_group_name_H-M 'P n m a' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 7.8478(8) _cell_length_b 10.3924(10) _cell_length_c 15.4582(16) _cell_measurement_reflns_used 1985 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 25.009 _cell_measurement_theta_min 2.362 _cell_volume 1260.7(2) _computing_cell_refinement SMART _computing_data_collection 'SMART (Bruker, 2000)' _computing_data_reduction 'SAINT (Bruker, 2000)' _computing_molecular_graphics 'PLATON (Spek, 2003)' _computing_publication_material SHELXL97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device_type 'Bruker SMART 1000 CCD' _diffrn_measurement_method '\f and \w' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0496 _diffrn_reflns_av_sigmaI/netI 0.0405 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 7010 _diffrn_reflns_theta_full 26.39 _diffrn_reflns_theta_max 26.39 _diffrn_reflns_theta_min 2.36 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 22.552 _exptl_absorpt_correction_T_max 1.000000 _exptl_absorpt_correction_T_min 0.573676 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SADABS; Bruker, 2000)' _exptl_crystal_colour orange _exptl_crystal_density_diffrn 3.136 _exptl_crystal_density_method 'not measured' _exptl_crystal_description needle _exptl_crystal_F_000 1056 _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.10 _refine_diff_density_max 1.773 _refine_diff_density_min -1.945 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.203 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 70 _refine_ls_number_reflns 1363 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.203 _refine_ls_R_factor_all 0.0648 _refine_ls_R_factor_gt 0.0576 _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^)+(0.0633P)^2^+15.8923P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1407 _refine_ls_wR_factor_ref 0.1445 _reflns_number_gt 1226 _reflns_number_total 1363 _reflns_threshold_expression I>2sigma(I) _cod_data_source_file sk3133.cif _cod_data_source_block I _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. '_exptl_absorpt_correction_type' value 'Multi-scan' changed to 'multi-scan' 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 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. '_exptl_absorpt_correction_type' value 'Multi-scan' changed to 'multi-scan' 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_values 1715 2011-07-08 13:25:40Z adriana ; _cod_database_code 2214395 _cod_database_fobs_code 2214395 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z' 'x+1/2, -y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z' '-x-1/2, y-1/2, z-1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy Pt Pt1 0.82988(12) 0.7500 -0.11111(6) 0.0463(3) Uani d S 1 Pt Pt2 0.43629(11) 0.7500 0.06729(6) 0.0388(3) Uani d S 1 Cl Cl1 1.0022(6) 0.5927(5) -0.1916(3) 0.0579(11) Uani d . 1 C C1 0.624(2) 0.6080(14) -0.0752(12) 0.045(4) Uani d . 1 H H1 0.6470 0.5587 -0.1240 0.054 Uiso calc R 1 C C2 0.738(2) 0.6098(16) -0.0088(11) 0.051(4) Uani d . 1 H H2 0.8374 0.5611 -0.0135 0.061 Uiso calc R 1 C C3 0.7102(19) 0.6866(15) 0.0704(10) 0.044(4) Uani d . 1 H H3 0.6917 0.6437 0.1224 0.053 Uiso calc R 1 C C4 0.4650(18) 0.6831(16) -0.0708(9) 0.041(4) Uani d . 1 H H4 0.3615 0.6397 -0.0680 0.049 Uiso calc R 1 C C5 0.157(2) 0.7500 0.0657(12) 0.026(4) Uani d S 1 H H5A 0.1171 0.7500 0.0069 0.039 Uiso calc SR 1 H H5B 0.1152 0.8254 0.0947 0.039 Uiso calc PR 1 C C6 0.410(2) 0.7500 0.2049(12) 0.036(5) Uani d S 1 H H6A 0.5209 0.7500 0.2312 0.054 Uiso calc SR 1 H H6B 0.3487 0.6746 0.2227 0.054 Uiso calc PR 1 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Pt1 0.0460(6) 0.0553(6) 0.0377(6) 0.000 0.0031(4) 0.000 Pt2 0.0409(5) 0.0423(5) 0.0331(5) 0.000 0.0005(4) 0.000 Cl1 0.060(3) 0.070(3) 0.043(3) 0.016(2) 0.0070(19) -0.001(2) C1 0.060(10) 0.025(7) 0.049(11) 0.000(7) 0.016(8) -0.004(7) C2 0.060(10) 0.047(9) 0.045(10) 0.005(8) 0.011(8) 0.008(8) C3 0.048(9) 0.045(8) 0.038(9) 0.014(7) 0.006(7) 0.013(7) C4 0.034(7) 0.063(9) 0.027(8) -0.007(7) 0.003(6) -0.003(7) C5 0.022(9) 0.035(10) 0.020(10) 0.000 -0.006(7) 0.000 C6 0.029(10) 0.063(13) 0.015(10) 0.000 -0.009(8) 0.000 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C1 Pt1 C1 . 7_575 81.7(8) ? C1 Pt1 C2 . 7_575 91.3(6) ? C1 Pt1 C2 7_575 7_575 35.1(6) ? C1 Pt1 C2 . . 35.1(6) ? C1 Pt1 C2 7_575 . 91.3(6) ? C2 Pt1 C2 7_575 . 80.0(9) ? C1 Pt1 Cl1 . . 94.8(4) ? C1 Pt1 Cl1 7_575 . 162.3(5) ? C2 Pt1 Cl1 7_575 . 162.6(5) ? C2 Pt1 Cl1 . . 95.7(5) ? C1 Pt1 Cl1 . 7_575 162.3(5) ? C1 Pt1 Cl1 7_575 7_575 94.8(4) ? C2 Pt1 Cl1 7_575 7_575 95.7(5) ? C2 Pt1 Cl1 . 7_575 162.6(5) ? Cl1 Pt1 Cl1 . 7_575 83.3(2) yes C6 Pt2 C5 . . 85.1(7) yes C6 Pt2 C3 . 7_575 94.0(6) ? C5 Pt2 C3 . 7_575 163.0(4) ? C6 Pt2 C3 . . 94.0(6) ? C5 Pt2 C3 . . 163.0(4) ? C3 Pt2 C3 7_575 . 34.1(8) ? C6 Pt2 C4 . . 162.0(4) ? C5 Pt2 C4 . . 95.1(6) ? C3 Pt2 C4 7_575 . 90.9(5) ? C3 Pt2 C4 . . 80.5(6) ? C6 Pt2 C4 . 7_575 162.0(4) ? C5 Pt2 C4 . 7_575 95.1(6) ? C3 Pt2 C4 7_575 7_575 80.5(6) ? C3 Pt2 C4 . 7_575 90.9(5) ? C4 Pt2 C4 . 7_575 35.9(9) ? C2 C1 C4 . . 121.1(15) ? C2 C1 Pt1 . . 72.9(10) ? C4 C1 Pt1 . . 105.8(10) ? C2 C1 H1 . . 119.5 ? C4 C1 H1 . . 119.5 ? Pt1 C1 H1 . . 91.3 ? C1 C2 C3 . . 122.2(16) ? C1 C2 Pt1 . . 72.1(10) ? C3 C2 Pt1 . . 106.2(10) ? C1 C2 H2 . . 118.9 ? C3 C2 H2 . . 118.9 ? Pt1 C2 H2 . . 91.7 ? C3 C3 C2 7_575 . 122.6(9) ? C3 C3 Pt2 7_575 . 73.0(4) ? C2 C3 Pt2 . . 106.4(11) ? C3 C3 H3 7_575 . 118.7 ? C2 C3 H3 . . 118.7 ? Pt2 C3 H3 . . 90.6 ? C4 C4 C1 7_575 . 121.9(9) ? C4 C4 Pt2 7_575 . 72.1(4) ? C1 C4 Pt2 . . 106.9(10) ? C4 C4 H4 7_575 . 119.0 ? C1 C4 H4 . . 119.0 ? Pt2 C4 H4 . . 91.0 ? Pt2 C5 H5A . . 109.5 ? Pt2 C5 H5B . . 109.5 ? H5A C5 H5B . . 109.5 ? Pt2 C6 H6A . . 109.5 ? Pt2 C6 H6B . . 109.5 ? H6A C6 H6B . . 109.5 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Pt1 C1 . 2.256(16) yes Pt1 C1 7_575 2.256(16) ? Pt1 C2 7_575 2.267(16) ? Pt1 C2 . 2.267(16) yes Pt1 Cl1 . 2.460(4) yes Pt1 Cl1 7_575 2.460(4) ? Pt2 C6 . 2.137(19) yes Pt2 C5 . 2.195(17) yes Pt2 C3 7_575 2.249(15) ? Pt2 C3 . 2.249(15) yes Pt2 C4 . 2.257(15) yes Pt2 C4 7_575 2.257(15) ? C1 C2 . 1.36(3) ? C1 C4 . 1.47(2) ? C1 H1 . 0.9300 ? C2 C3 . 1.48(2) ? C2 H2 . 0.9300 ? C3 C3 7_575 1.32(3) ? C3 H3 . 0.9300 ? C4 C4 7_575 1.39(3) ? C4 H4 . 0.9300 ? C5 H5A . 0.9600 ? C5 H5B . 0.9600 ? C6 H6A . 0.9600 ? C6 H6B . 0.9600 ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion C1 Pt1 C1 C2 7_575 . . . -104.3(10) C2 Pt1 C1 C2 7_575 . . . -70.5(12) Cl1 Pt1 C1 C2 . . . . 93.2(10) Cl1 Pt1 C1 C2 7_575 . . . 176.1(11) C1 Pt1 C1 C4 7_575 . . . 14.0(14) C2 Pt1 C1 C4 7_575 . . . 47.8(12) C2 Pt1 C1 C4 . . . . 118.3(16) Cl1 Pt1 C1 C4 . . . . -148.5(10) Cl1 Pt1 C1 C4 7_575 . . . -65.6(18) C4 C1 C2 C3 . . . . 0(2) Pt1 C1 C2 C3 . . . . 98.2(15) C4 C1 C2 Pt1 . . . . -98.4(14) C1 Pt1 C2 C1 7_575 . . . 73.5(11) C2 Pt1 C2 C1 7_575 . . . 106.9(9) Cl1 Pt1 C2 C1 . . . . -90.2(9) Cl1 Pt1 C2 C1 7_575 . . . -176.0(11) C1 Pt1 C2 C3 . . . . -119.3(16) C1 Pt1 C2 C3 7_575 . . . -45.8(12) C2 Pt1 C2 C3 7_575 . . . -12.4(15) Cl1 Pt1 C2 C3 . . . . 150.5(11) Cl1 Pt1 C2 C3 7_575 . . . 65(2) C1 C2 C3 C3 . . . 7_575 -67.4(18) Pt1 C2 C3 C3 . . . 7_575 11.3(13) C1 C2 C3 Pt2 . . . . 12.6(19) Pt1 C2 C3 Pt2 . . . . 91.3(10) C6 Pt2 C3 C3 . . . 7_575 -91.2(2) C5 Pt2 C3 C3 . . . 7_575 -178(2) C4 Pt2 C3 C3 . . . 7_575 106.0(4) C4 Pt2 C3 C3 7_575 . . 7_575 71.5(4) C6 Pt2 C3 C2 . . . . 148.9(10) C5 Pt2 C3 C2 . . . . 62(3) C3 Pt2 C3 C2 7_575 . . . -119.9(9) C4 Pt2 C3 C2 . . . . -13.9(10) C4 Pt2 C3 C2 7_575 . . . -48.4(11) C2 C1 C4 C4 . . . 7_575 66.8(17) Pt1 C1 C4 C4 . . . 7_575 -12.4(12) C2 C1 C4 Pt2 . . . . -12.3(18) Pt1 C1 C4 Pt2 . . . . -91.5(9) C6 Pt2 C4 C4 . . . 7_575 -178(2) C5 Pt2 C4 C4 . . . 7_575 91.7(2) C3 Pt2 C4 C4 7_575 . . 7_575 -72.4(4) C3 Pt2 C4 C4 . . . 7_575 -105.0(4) C6 Pt2 C4 C1 . . . . -60(2) C5 Pt2 C4 C1 . . . . -149.5(10) C3 Pt2 C4 C1 7_575 . . . 46.5(11) C3 Pt2 C4 C1 . . . . 13.9(10) C4 Pt2 C4 C1 7_575 . . . 118.9(10) C1 C2 C1 C2 . . 7_575 7_575 180.000(3) C3 C4 C3 C4 . 7_575 7_575 . 0.000(5) C4 C1 C2 C3 . . . . 0(2) C4 C1 C2 C3 7_575 7_575 7_575 7_575 0(2) C1 C4 C3 C2 . . 7_575 7_575 93.6(12) C1 C4 C3 C2 7_575 7_575 . . -93.6(12)