#------------------------------------------------------------------------------ #$Date: 2022-09-28 16:08:17 +0100 (Wed, 28 Sep 2022) $ #$Revision: 278247 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/05/2000511.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_2000511 loop_ _publ_author_name 'Romero, R. R.' 'Cervantes-Lee, F.' 'Porter, L. C.' _publ_section_title ; Structure of \m-dioxane-bis[(ethanol)bis(hexafluoroacetylacetonato)nickel(II)] ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1764 _journal_page_last 1767 _journal_paper_doi 10.1107/S0108270192001884 _journal_volume 48 _journal_year 1992 _chemical_formula_moiety 'C28 H24 F24 Ni2 O12' _chemical_formula_sum 'C28 H24 F24 Ni2 O12' _chemical_formula_weight 1125.9 _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 100.48(3) _cell_angle_beta 105.45(3) _cell_angle_gamma 108.87(3) _cell_formula_units_Z 1 _cell_length_a 9.890(4) _cell_length_b 10.942(4) _cell_length_c 11.114(4) _cell_volume 1048.5(8) _diffrn_radiation_type Mo _diffrn_radiation_wavelength 0.71073 _exptl_absorpt_coefficient_mu 1.057 _exptl_crystal_density_diffrn 1.783 _exptl_crystal_F_000 560 _cod_data_source_file hh0565.cif _cod_data_source_block hh0565a _cod_original_cell_volume 1048.5(7) _cod_database_code 2000511 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Ni(1) .12850(10) .32940(10) .48100(10) .0410(10) F(1) .4945(7) .3458(9) .9304(5) .210(6) F(2) .4849(7) .2238(7) .7588(6) .171(4) F(3) .5949(6) .4240(8) .8121(7) .179(5) F(4) .0546(7) .3947(7) .9382(4) .153(4) F(5) -.0746(6) .4524(5) .7949(4) .112(3) F(6) -.1258(8) .2487(6) .7790(7) .165(5) F(7) .3559(6) .2804(6) .1654(5) .155(4) F(8) .2524(7) .0840(6) .1710(5) .149(4) F(9) .1540(6) .1459(5) .0163(4) .118(3) F(10) -.2974(6) .1760(8) .0194(5) .184(5) F(11) -.3092(6) .3089(6) .1719(5) .149(3) F(12) -.3605(6) .1153(7) .1672(7) .186(5) O(1) .0329(4) .3582(4) .6176(3) .052(2) O(2) .3182(4) .3428(4) .6171(4) .054(2) O(3) .2171(4) .2846(4) .3436(4) .052(2) O(4) -.0695(4) .2983(3) .3445(3) .048(2) O(5) .2123(5) .5308(4) .5015(4) .063(2) O(6) .0379(4) .1187(3) .4632(4) .058(2) C(1) .3297(7) .3443(6) .7322(6) .054(3) C(2) .2274(8) .3541(6) .7933(5) .067(4) C(3) .0900(7) .3604(5) .7344(5) .052(3) C(4) .4743(10) .3334(10) .8093(8) .091(5) C(5) -.0136(10) .3665(9) .8132(7) .078(5) C(6) .1378(7) .2314(5) .2245(6) .050(3) C(7) -.0106(7) .2084(6) .1621(5) .061(3) C(8) -.1036(7) .2438(5) .2242(5) .052(3) C(9) .2286(10) .1859(9) .1458(7) .079(4) C(10) -.2660(10) .2133(10) .1429(7) .089(5) C(11) .1195(7) .0319(6) .4490(6) .060(3) C(12) -.1174(6) .0421(6) .4490(6) .057(3) C(13) .3628(10) .6058(8) .5125(9) .107(5) C(14) .4047(10) .7486(9) .5249(9) .129(6) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Ni(1) O(1) 2.019(5) Ni(1) O(3) 2.015(5) Ni(1) O(5) 2.032(4) O(1) C(3) 1.263(7) O(3) C(6) 1.256(6) O(5) C(13) 1.407(10) O(6) C(12) 1.441(7) C(1) C(4) 1.513(12) C(3) C(5) 1.523(12) C(6) C(9) 1.539(13) C(8) C(10) 1.510(11) Ni(1) O(2) 2.014(4) Ni(1) O(4) 2.013(4) Ni(1) O(6) 2.136(4) O(2) C(1) 1.251(8) O(4) C(8) 1.264(7) O(6) C(11) 1.445(9) C(1) C(2) 1.380(11) C(2) C(3) 1.372(10) C(6) C(7) 1.361(9) C(7) C(8) 1.394(11) C(13) C(14) 1.451(13)