#------------------------------------------------------------------------------ #$Date: 2018-01-30 20:21:58 +0200 (Tue, 30 Jan 2018) $ #$Revision: 205908 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/10/09/2100945.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_2100945 loop_ _publ_author_name 'Toriumi, K.' 'Yamashita, M.' 'Kurita, S.' 'Murase, I.' 'Ito, T.' _publ_section_title ; Phase transitions of the halogen-bridged M^II^--X--M^IV^ mixed-valence complexes [M(en)~2~][MX~2~(en)~2~](ClO~4~)~4~ (M = Pt,Pd; X = Cl, Br). Structural studies of the high- and low-temperature phases of [Pt(en)~2~][PtBr~2~(en)~2~](ClO~4~)~4~ ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 497 _journal_page_last 506 _journal_paper_doi 10.1107/S0108768192009480 _journal_volume 49 _journal_year 1993 _chemical_formula_sum 'C8 H32 Br2 Cl4 N8 O16 Pt2' _chemical_formula_weight 1188.16 _space_group_crystal_system orthorhombic _space_group_IT_number 72 _space_group_name_Hall '-I 2b 2b' _space_group_name_H-M_alt 'I c m a' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 13.563(2) _cell_length_b 10.939(3) _cell_length_c 9.664(2) _cell_volume 1433.8(5) _diffrn_radiation_type Mo _diffrn_radiation_wavelength 0.71073 _exptl_absorpt_coefficient_mu 13.66 _exptl_crystal_density_diffrn 2.752 _exptl_crystal_F_000 558 _cod_data_source_file as0410.cif _cod_data_source_block as0410b _cod_depositor_comments ; Adding the atomic displacement parameter values after consulting the original publication. Antanas Vaitkus, 2018-01-30 Correcting the space group by changing it from 'I b a m' to 'I c m a' after consulting the original publication. Antanas Vaitkus, 2018-01-30 Marking atom disorder sites after consulting the original publication. Marking atom 'Br' as being disordered around a special position with the occupancy of 0.5. Marking atoms 'O(2)', 'O(3)' and 'O(2')', 'O(3')' as belonging to disorder group '1' and '2' respectively with the occupancies of 0.5. Antanas Vaitkus, 2018-01-30 ; _cod_original_cell_volume 1433.9(5) _cod_original_sg_symbol_Hall '-I 2 2c' _cod_original_sg_symbol_H-M 'I b a m' _cod_database_code 2100945 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y+1/2,z 3 x,-y+1/2,-z 4 -x,y,-z 5 -x,-y,-z 6 x,y+1/2,-z 7 -x,y+1/2,z 8 x,-y,z 9 x+1/2,y+1/2,z+1/2 10 -x+1/2,-y,z+1/2 11 x+1/2,-y,-z+1/2 12 -x+1/2,y+1/2,-z+1/2 13 -x+1/2,-y+1/2,-z+1/2 14 x+1/2,y,-z+1/2 15 -x+1/2,y,z+1/2 16 x+1/2,-y+1/2,z+1/2 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_disorder_group _atom_site_B_iso_or_equiv Pt .0 .2500 .0 1 . 1.61 Br .0 .02390(10) .0 0.5 -1 2.63 N(1) .1007(4) .2475(5) .1593(5) 1 . 2.76 C(1) .0474(6) .2794(6) .2913(7) 1 . 3.08 Cl(1) .2981(2) .5000 .0796(3) 1 . 3.56 O(1) .2627(5) .3928(5) .0184(6) 1 . 5.97 O(2) .4070(15) .5000 .032(2) 0.5 1 5.59 O(3) .300(3) .5000 .220(2) 0.5 1 8.87 O(2') .386(2) .5000 .141(6) 0.5 2 10.56 O(3') .224(3) .5000 .193(2) 0.5 2 13.04 H(1) .127(6) .153(6) .168(7) 1 . ? H(2) .147(6) .307(7) .155(7) 1 . ? H(3) .079(5) .249(5) .366(7) 1 . ? H(4) .053(7) .345(7) .281(8) 1 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle Br Pt N(1) 89.2(2) N(1) Pt N(2) 83.2(2) Pt N(1) C(1) 108.2(4) N(1) C(1) C(2) 109.0(6) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Pt Br 2.4730(10) Pt Br 2.9960(10) Pt N(1) 2.058(5) N(1) C(1) 1.508(9) C(1) C(2) 1.438(12) Cl(1) O(11) 1.399(6) Cl(1) O(12) 1.55(2) Cl(1) O(13) 1.36(2) Cl(2) O(2') 1.33(3) Cl(2) O(3') 1.48(3) Cl(2) O(3') 1.48(3)