#------------------------------------------------------------------------------ #$Date: 2017-07-20 14:59:27 +0100 (Thu, 20 Jul 2017) $ #$Revision: 198854 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/35/2003530.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_2003530 loop_ _publ_author_name 'Doyle, J. R.' 'Baenziger, N. C.' _publ_section_title \m-(1,2,5,6-\h:3,4,7,8-\h)-1,3,5,7-Cyclooctatetraene-bis[dimethylplatinum(II)] _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1116 _journal_page_last 1118 _journal_paper_doi 10.1107/S0108270194014149 _journal_volume 51 _journal_year 1995 _chemical_formula_analytical ; Calcd. for C~12~H~20~Pt~2~: C,25.98;H,3.63;Pt,70.38. Found: C,25.13;H,3.51; Pt,70.02. ; _chemical_formula_moiety 'C12 H20 Pt2' _chemical_formula_sum 'C12 H20 Pt2' _chemical_formula_weight 554.49 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_type_scat_source IntTabIV _cell_angle_alpha 90. _cell_angle_beta 111.21(16) _cell_angle_gamma 90. _cell_formula_units_Z 4 _cell_length_a 10.9538(6) _cell_length_b 11.1908(8) _cell_length_c 10.770(5) _cell_measurement_reflns_used ; 24 (back-reflection Weissenberg for a,b) and 10 (precession, calibrated by a,b to determine c) ; _cell_measurement_temperature 295 _cell_measurement_theta_max 82 _cell_measurement_theta_min 60 _cell_volume 1230.8(15) _computing_data_collection ' locally written programs (Baenziger et al., 1977)' _computing_molecular_graphics 'ORTEP (Johnson, 1965)' _computing_publication_material ; MolEN (Fair, 1990) and SDP (B. A. Frenz & Associates, Inc., 1985) ; _computing_structure_refinement ; MolEN (Fair, 1990) and SDP (B. A. Frenz & Associates, Inc., 1985) ; _computing_structure_solution 'local programs' _diffrn_measurement_device Picker _diffrn_measurement_method ' step scan data from \q-2\q scans (Baenziger et al., 1977)' _diffrn_radiation_type ' MoK\a (intensities), CuK\a~1~ and CuK\a~2~' _diffrn_radiation_wavelength ' 0.71073 (Mo) and 1.54051 (CuK\a~1~)' _diffrn_reflns_av_R_equivalents 0.057 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 5047 _diffrn_reflns_theta_max 23 _diffrn_standards_decay_% 12 _diffrn_standards_interval_count 60 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 23.6 _exptl_absorpt_correction_T_max 0.665 _exptl_absorpt_correction_T_min 0.247 _exptl_absorpt_correction_type ' analytical (Templeton & Templeton, 1973)' _exptl_crystal_colour 'pale yellow' _exptl_crystal_density_diffrn 2.992(7) _exptl_crystal_density_meas 3.06(5) _exptl_crystal_density_method pycnometer _exptl_crystal_description needles _exptl_crystal_size_max '0.190 (001)' _exptl_crystal_size_mid '0.088 (1\=10)' _exptl_crystal_size_min '0.056 (110)' _refine_diff_density_max 2.2 _refine_diff_density_min -1.4 _refine_ls_extinction_coef 6.6E-7(2) _refine_ls_extinction_method 'METHOD ??' _refine_ls_goodness_of_fit_obs 1.24 _refine_ls_hydrogen_treatment ; H-atom positions were fixed and not refined ; _refine_ls_number_parameters 66 _refine_ls_number_reflns 808 _refine_ls_R_factor_obs .047 _refine_ls_shift/esd_max 0.23 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme ; Weighting scheme according to Killean & Lawrence (1969) ; _refine_ls_wR_factor_obs .073 _reflns_number_observed 667 _reflns_number_total 808 _reflns_observed_criterion I>3\s(I) _cod_data_source_file bk1101.cif _cod_data_source_block cotPt2Me4 _cod_depositor_comments ; Correcting space group symmetry operation list: 1) Adding symmetry operations that are required by the '-C 2yc' space group: -x+1/2,-y+1/2,-z -x+1/2,y+1/2,-z+1/2 -x,-y,-z x+1/2,-y+1/2,z+1/2 x+1/2,y+1/2,z x,-y,z+1/2 Adding the Hall space group symbol and the space group number. Antanas Vaitkus, 2017-07-20 ; _cod_original_cell_volume 1231(3) _cod_original_sg_symbol_H-M C2/c _cod_database_code 2003530 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y,1/2-z -x+1/2,-y+1/2,-z -x+1/2,y+1/2,-z+1/2 -x,-y,-z x+1/2,-y+1/2,z+1/2 x+1/2,y+1/2,z x,-y,z+1/2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 Pt(1) .0367(6) .0 .0085(4) .0339(6) .0 .0406(5) Pt(2) .0431(7) .0 .0083(5) .0340(6) .0 .0394(5) C(1) .03(1) -.01(1) .009(8) .06(1) -.031(9) .06(1) C(1M) .03(1) -.007(8) .030(8) .03(1) -.006(7) .07(1) C(2) .013(9) .018(8) -.004(8) .05(1) -.014(8) .046(9) C(2M) .062(9) -.13(8) .036(5) .030(9) -.014(6) .027(6) C(3) .03(1) -.010(8) -.009(7) .03(1) .005(7) .027(8) C(4) .07(2) -.00(1) .001(8) .04(1) -.008(7) .017(8) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_B_iso_or_equiv Pt(1) 0 -.1155(1) .250 3.04(3) Pt(2) 0 .25248(9) .250 3.20(3) C(1) .132(2) .025(2) .211(2) 4.0(5) C(1M) .135(2) -.255(2) .291(2) 3.3(5) C(2) .153(2) .026(2) .346(2) 3.2(4) C(2M) .021(2) .398(2) .388(1) 2.7(4) C(3) .086(2) .117(2) .404(2) 2.7(4) C(4) -.048(2) .113(2) .370(2) 3.6(5) M1 .1425 .0255 .2785 ? M2 .019 .115 .387 ? H(1) .179 -.031 .179 4.5 H(1MA) .141 -.302 .367 3.6 H(1MB) .113 -.315 .219 3.6 H(1MC) .211 -.219 .289 3.6 H(2) .206 -.035 .400 3.8 H(2MA) .048 .471 .359 2.8 H(2MB) .074 .381 .476 2.8 H(2MC) -.071 .398 .372 2.8 H(3) .143 .174 .467 3.2 H(4) -.083 .175 .410 3.9 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C(1) Pt(1) C(1) . 2 93.0(10) yes C(1) Pt(1) C(2) . . 35.8(9) yes C(1) Pt(1) C(2) . 2 81.2(8) yes C(1) Pt(1) C(1M) . . 96.1(9) yes C(1) Pt(1) C(1M) . 2 158.0(10) yes C(1M) Pt(1) C(1M) . 2 83.0(10) yes C(1M) Pt(1) M1 . . 95.4 yes M1 Pt(1) M1 . 2 86.2 yes C(1M) Pt(1) C(2) . . 94.3(8) yes C(1M) Pt(1) C(2) . 2 166.0(10) yes C(2) Pt(1) C(2) . 2 92.0(10) yes C(2M) Pt(2) C(2M) . 2 82.0(10) yes C(2M) Pt(2) M2 . . 96.2 yes M2 Pt(2) M2 . 2 85.2 yes C(2M) Pt(2) C(3) . . 95.3(8) yes C(2M) Pt(2) C(3) . 2 162.0(10) yes C(2M) Pt(2) C(4) . 2 161.0(10) yes C(2M) Pt(2) C(4) . . 96.6(8) yes C(3) Pt(2) C(3) . 2 92.0(10) yes C(3) Pt(2) C(4) . 2 80.0(8) yes C(3) Pt(2) C(4) . . 36.4(9) yes C(4) Pt(2) C(4) . 2 90.0(10) yes C(2) C(1) C(4) . 2 118(2) yes C(1) C(2) C(3) . . 121(2) yes C(2) C(3) C(4) . . 120(2) yes C(1) C(4) C(3) . . 125(2) yes C(2) C(1) H(1) . . 118 no C(4) C(1) H(1) . . 123 no H(1MA) C(1M) H(1MB) . . 103 no H(1MA) C(1M) H(1MC) . . 118 no H(1MB) C(1M) H(1MC) . . 104 no C(1) C(2) H(2) . . 118 no C(3) C(2) H(2) . . 121 no H(2MA) C(2M) H(2MB) . . 110 no H(2MA) C(2M) H(2MC) . . 111 no H(2MB) C(2M) H(2MC) . . 114 no C(2) C(3) H(3) . . 116 no C(4) C(3) H(3) . . 124 no C(1) C(4) H(4) 2 2 120 no C(3) C(4) H(4) . . 115 no 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 Pt(1) Pt(2) . 4.118(2) yes Pt(1) C(1) . 2.28(3) yes Pt(1) C(1) 2 2.28(3) no Pt(1) C(2) . 2.26(2) yes Pt(1) C(2) 2 2.26(2) no Pt(1) C(1M) . 2.08(2) yes Pt(1) C(1M) 2 2.08(2) no Pt(2) C(3) . 2.19(2) yes Pt(2) C(3) 2 2.19(2) no Pt(2) C(4) . 2.21(2) yes Pt(2) C(4) 2 2.21(2) no Pt(2) C(2M) . 2.16(2) yes Pt(2) C(2M) 2 2.16(2) no C(1) C(2) . 1.39(3) yes C(1) C(4) . 1.42(4) yes C(2) C(3) . 1.51(3) yes C(3) C(4) . 1.38(4) yes C(1) H(1) . 0.95 no C(1M) H(1MA) . 0.96 no C(1M) H(1MB) . 0.98 no C(1M) H(1MC) . 0.93 no C(2) H(2) . 0.95 no C(2M) H(2MA) . 0.96 no C(2M) H(2MB) . 0.93 no C(2M) H(2MC) . 0.96 no C(3) H(3) . 0.98 no C(4) H(4) . 0.96 no Pt(1) M1 . 2.16 yes Pt(2) M2 . 2.09 yes