#------------------------------------------------------------------------------ #$Date: 2018-01-31 15:02:53 +0000 (Wed, 31 Jan 2018) $ #$Revision: 205966 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/05/2000592.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_2000592 loop_ _publ_author_name 'Pang, L.' 'Hynes, R. C.' 'Whitehead, M. A.' _publ_section_title ; Structure of the clathrate compound tris(2,4-pentanedionato)iron(III)-trans-1,2-dichloroethene (1/1) ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1594 _journal_page_last 1597 _journal_paper_doi 10.1107/S0108270192001331 _journal_volume 48 _journal_year 1992 _chemical_formula_sum 'C17 H23 Cl2 Fe O6' _chemical_formula_weight 450.12 _space_group_crystal_system orthorhombic _space_group_IT_number 29 _space_group_name_Hall 'P -2ac 2a' _space_group_name_H-M_alt 'P 21 c a' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 7.844(2) _cell_length_b 10.244(19) _cell_length_c 26.550(5) _cell_volume 2133(4) _diffrn_radiation_type Mo _diffrn_radiation_wavelength 0.70930 _exptl_absorpt_coefficient_mu 0.98 _exptl_crystal_density_diffrn 1.37 _exptl_crystal_density_meas 1.401 _exptl_crystal_F_000 931.89 _cod_data_source_file br0016.cif _cod_data_source_block br0016a _cod_depositor_comments ; Adding the atomic displacement parameter values after consulting the original publication. Antanas Vaitkus, 2018-01-31 ; _cod_original_cell_volume 2133.5(8) _cod_original_formula_sum 'C17 H23 Cl2 Fe1 O6' _cod_database_code 2000592 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 x+1/2,y,-z+1/2 3 x+1/2,-y,-z 4 x,-y,z+1/2 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_B_iso_or_equiv Fe .39468 .38940(17) .12619(6) 2.94(8) O(1) .3003(13) .2523(8) .1719(3) 3.9(4) O(2) .4286(15) .5017(8) .1863(3) 4.4(5) O(3) .4768(11) .5315(9) .0824(3) 4.2(5) O(4) .1590(12) .4584(8) .1139(4) 4.3(5) O(5) .3539(10) .2642(8) .0686(3) 3.4(4) O(6) .6298(11) .3194(8) .1298(3) 3.8(4) C(1) .2598(18) .2659(14) .2192(5) 4.1(7) C(2) .1751(19) .1466(13) .2456(9) 5.2(9) C(3) .290(2) .3740(13) .2486(5) 5.2(8) C(4) .381(3) .4858(11) .2322(4) 4.4(7) C(5) .420(3) .5910(12) .2681(5) 5.0(8) C(6) .394(3) .6057(12) .0525(4) 3.8(7) C(7) .503(2) .6970(15) .0197(5) 5.2(8) C(8) .2238(19) .6070(14) .0482(4) 4.0(7) C(9) .1093(19) .5470(14) .0802(5) 4.1(7) C(10) -.081(2) .5620(14) .0780(5) 4.9(8) C(11) .4513(18) .1767(11) .0525(5) 3.6(7) C(12) .382(3) .0876(14) .0124(5) 6.4(10) C(13) .6134(19) .1525(13) .0699(5) 4.1(7) C(14) .6962(18) .2270(13) .1068(5) 3.4(6) C(15) .885(3) .1939(12) .1213(5) 4.5(8) C(16) .465(3) .8199(15) .1535(6) 8.9(15) C(17) .349(3) .9095(16) .1484(6) 7.4(11) Cl(1) .6669(8) .8663(5) .1581(2) 9.9(4) Cl(2) .1285(9) .8664(6) .1462(3) 12.1(5) H(2A) .256 .109 .275 ? H(2B) .047 .170 .260 ? H(2C) .164 .070 .218 ? H(3) .236 .377 .286 ? H(5A) .310 .635 .283 ? H(5B) .498 .557 .300 ? H(5C) .494 .668 .249 ? H(7A) .482 .674 -.019 ? H(7B) .474 .798 .027 ? H(7C) .636 .679 .027 ? H(8) .169 .661 .018 ? H(10A) -.124 .662 .081 ? H(10B) -.134 .532 .043 ? H(10C) -.153 .513 .106 ? H(12A) .454 .088 -.020 ? H(12B) .376 -.014 .025 ? H(12C) .248 .118 .001 ? H(13) .683 .073 .052 ? H(15A) .906 .096 .134 ? H(15B) .969 .208 .090 ? H(15C) .935 .258 .150 ? H(16) .394 .726 .152 ? H(17) .4191 .001 .149 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle O(1) Fe O(2) 88.2(4) O(1) Fe O(3) 176.6(4) O(1) Fe O(4) 90.3(4) O(1) Fe O(5) 87.4(3) O(1) Fe O(6) 93.5(4) O(2) Fe O(3) 90.1(4) O(2) Fe O(4) 92.9(4) O(2) Fe O(5) 175.6(4) O(2) Fe O(6) 92.7(4) O(3) Fe O(4) 86.9(4) O(3) Fe O(5) 94.3(4) O(3) Fe O(6) 89.5(4) O(4) Fe O(5) 87.4(4) O(4) Fe O(6) 173.4(4) O(5) Fe O(6) 87.3(3) Fe O(1) C(1) 126.9(8) Fe O(2) C(4) 130.6(9) Fe O(3) C(6) 129.8(11) Fe O(4) C(9) 128.2(9) Fe O(5) C(11) 128.1(8) Fe O(6) C(14) 130.1(9) Cl(1) C(16) C(17) 118.3(14) Cl(2) C(17) C(16) 120.5(14) O(1) C(1) C(2) 117.0(13) O(1) C(1) C(3) 126.2(13) C(2) C(1) C(3) 116.7(13) C(1) C(3) C(4) 124.2(13) O(2) C(4) C(3) 122.6(12) O(2) C(4) C(5) 117.6(12) C(3) C(4) C(5) 119.7(12) O(3) C(6) C(7) 115.7(17) O(3) C(6) C(8) 124.4(13) C(7) C(6) C(8) 119.9(13) C(6) C(8) C(9) 126.2(12) O(4) C(9) C(8) 121.7(13) O(4) C(9) C(10) 112.8(12) C(8) C(9) C(10) 125.2(13) O(5) C(11) C(12) 117.1(13) O(5) C(11) C(13) 125.2(12) C(12) C(11) C(13) 117.6(13) C(11) C(13) C(14) 124.4(12) O(6) C(14) C(13) 124.4(13) O(6) C(14) C(15) 116.2(12) C(13) C(14) C(15) 119.4(12) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Fe O(1) 1.999(9) Fe O(2) 1.985(8) Fe O(3) 1.971(9) Fe O(4) 2.006(9) Fe O(5) 2.020(8) Fe O(6) 1.981(9) O(1) C(1) 1.302(6) O(2) C(4) 1.283(15) O(3) C(6) 1.277(17) O(4) C(9) 1.332(17) O(5) C(11) 1.253(15) O(6) C(14) 1.240(15) C(16) C(17) 1.30(3) Cl(1) C(16) 1.66(2) Cl(2) C(17) 1.78(2) C(1) C(2) 1.56(2) C(1) C(3) 1.38(2) C(3) C(4) 1.42(2) C(4) C(5) 1.469(17) C(6) C(7) 1.54(2) C(6) C(8) 1.34(3) C(8) C(9) 1.38(2) C(9) C(10) 1.50(2) C(11) C(12) 1.503(19) C(11) C(13) 1.38(2) C(13) C(14) 1.403(19) C(14) C(15) 1.56(2)