#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2012477.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2012477 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2002 _journal_volume 58 _journal_page_first m135 _journal_page_last m136 _publ_section_title ; Diaquabis[\m-(R,R)-tartrato-\kO^1^,O^2^:O^3^,O^4^]dinickel(II) trihydrate ; loop_ _publ_author_name 'Scherb, Sandra' 'N\"ather, Christian' 'Bensch, Wolfgang' _chemical_formula_moiety 'C8 H12 Ni2 O14, 3H2 O1' _chemical_formula_sum 'C8 H18 Ni2 O17' _chemical_formula_iupac '[Ni2 (C4 H4 O6)2 (H2 O)2], 3H2 O' _chemical_formula_weight 503.64 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 7.8072(5) _cell_length_b 11.0636(8) _cell_length_c 17.9361(9) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1549.24(17) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _exptl_crystal_density_diffrn 2.159 _diffrn_ambient_temperature 150(2) loop_ _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 _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Ni1 .89538(3) .28198(2) .362625(14) .00377(8) Uani d . 1 . . Ni Ni2 .62521(3) .71153(2) .348885(14) .00382(8) Uani d . 1 . . Ni O1 .72642(18) .23801(13) .28237(9) .0069(3) Uani d . 1 . . O O2 .57950(19) .31173(13) .18598(9) .0089(3) Uani d . 1 . . O C1 .6965(2) .31615(18) .23284(12) .0047(4) Uani d . 1 . . C C2 .8130(3) .42718(18) .22766(12) .0043(4) Uani d . 1 . . C H2 .8804 .4216 .1804 .005 Uiso calc R 1 . . H O3 .93045(18) .42737(13) .28896(9) .0057(3) Uani d . 1 . . O H3A 1.0214 .4574 .2756 .009 Uiso d R 1 . . H C3 .7053(2) .54235(17) .22494(12) .0045(4) Uani d . 1 . . C H3 .6316 .5385 .1794 .007 Uiso d R 1 . . H O4 .59490(18) .55118(13) .28856(8) .0058(3) Uani d . 1 . . O H4A .4990 .5297 .2755 .009 Uiso d R 1 . . H C4 .8147(2) .65682(17) .21970(12) .0049(4) Uani d . 1 . . C O5 .78517(19) .74233(13) .26340(9) .0092(3) Uani d . 1 . . O O6 .9237(2) .65827(13) .16872(9) .0094(3) Uani d . 1 . . O O11 1.03870(18) .35422(14) .44429(9) .0079(3) Uani d . 1 . . O O12 1.0195(2) .43875(15) .55646(9) .0097(3) Uani d . 1 . . O C11 .9571(3) .40782(18) .49540(12) .0050(4) Uani d . 1 . . C C12 .7696(3) .43927(19) .48366(12) .0059(4) Uani d . 1 . . C H12 .7008 .4060 .5260 .007 Uiso calc R 1 . . H O13 .71333(18) .38595(14) .41619(9) .0075(3) Uani d . 1 . . O H13A .6109 .3698 .4175 .011 Uiso d R 1 . . H C13 .7492(3) .57826(19) .48167(12) .0057(4) Uani d . 1 . . C H13 .8163 .6139 .5238 .007 Uiso calc R 1 . . H O14 .80952(18) .62819(14) .41388(9) .0074(3) Uani d . 1 . . O H14A .9130 .6410 .4142 .011 Uiso d R 1 . . H C14 .5617(3) .61165(18) .49162(12) .0057(4) Uani d . 1 . . C O15 .48718(18) .66914(14) .44002(9) .0074(3) Uani d . 1 . . O O16 .4952(2) .58046(15) .55139(9) .0105(3) Uani d . 1 . . O O21 .83427(19) .14688(13) .43469(9) .0082(3) Uani d . 1 . . O H21A .8930 .0859 .4303 .012 Uiso d R 1 . . H H21B .7356 .1217 .4369 .012 Uiso d R 1 . . H O22 .69955(18) .87481(13) .38925(9) .0080(3) Uani d . 1 . . O H22A .6262 .9073 .4151 .012 Uiso d R 1 . . H H22B .7813 .8787 .4179 .012 Uiso d R 1 . . H O23 1.26101(19) .49717(12) .24702(10) .0108(3) Uani d . 1 . . O H23A 1.2606 .4642 .2061 .016 Uiso d R 1 . . H H23B 1.2509 .5679 .2340 .016 Uiso d R 1 . . H O24 .3784(2) .3714(2) .39201(11) .0274(4) Uani d . 1 . . O H24A .3119 .3504 .4250 .041 Uiso d R 1 . . H H24B .3531 .3550 .3488 .041 Uiso d R 1 . . H O25 1.1467(2) .61999(18) .40338(13) .0280(5) Uani d . 1 . . O H25A 1.2263 .6544 .4244 .042 Uiso d R 1 . . H H25B 1.1632 .5493 .3917 .042 Uiso d R 1 . . H 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 Ni1 .00354(12) .00453(12) .00325(14) -.00001(9) -.00015(9) -.00052(9) Ni2 .00366(12) .00432(12) .00347(13) .00035(9) .00034(8) .00002(9) O1 .0083(6) .0073(6) .0053(7) -.0029(5) -.0032(5) .0004(5) O2 .0077(6) .0084(7) .0104(8) -.0037(5) -.0064(6) .0005(5) C1 .0034(8) .0060(9) .0048(10) -.0015(6) .0010(7) -.0013(7) C2 .0047(8) .0063(8) .0020(10) -.0021(7) -.0014(7) -.0005(7) O3 .0032(6) .0087(6) .0052(7) -.0020(5) -.0018(5) .0028(5) C3 .0038(8) .0065(9) .0033(10) -.0009(7) .0017(7) -.0002(7) O4 .0038(6) .0073(6) .0061(7) -.0007(5) .0025(5) -.0023(5) C4 .0044(8) .0058(9) .0045(10) -.0003(7) -.0001(7) .0016(7) O5 .0121(7) .0067(7) .0088(8) -.0018(5) .0054(6) -.0017(5) O6 .0096(7) .0084(7) .0103(8) -.0031(5) .0061(5) -.0009(5) O11 .0048(6) .0118(7) .0071(8) .0008(5) -.0018(5) -.0034(6) O12 .0088(7) .0116(7) .0087(8) .0029(6) -.0049(6) -.0039(6) C11 .0053(8) .0046(9) .0053(10) -.0013(6) -.0005(7) .0018(7) C12 .0045(8) .0083(9) .0048(10) .0013(7) -.0018(7) -.0013(7) O13 .0038(6) .0106(7) .0081(8) .0006(5) -.0017(5) -.0054(5) C13 .0036(8) .0082(9) .0053(10) .0023(7) .0017(7) .0005(7) O14 .0031(6) .0117(7) .0074(8) .0009(5) .0015(5) .0056(5) C14 .0047(8) .0054(9) .0072(10) .0005(7) .0009(7) -.0019(7) O15 .0036(6) .0124(7) .0063(8) .0022(5) .0014(5) .0026(5) O16 .0083(7) .0144(8) .0087(8) .0036(6) .0050(6) .0041(6) O21 .0065(6) .0072(6) .0109(8) -.0002(5) .0030(5) .0041(6) O22 .0048(6) .0089(7) .0104(8) .0010(5) -.0029(5) -.0054(6) O23 .0140(8) .0066(7) .0117(9) .0016(6) -.0005(6) -.0011(5) O24 .0090(8) .0572(13) .0161(10) -.0087(8) .0007(8) .0001(9) O25 .0081(7) .0255(10) .0504(14) -.0013(7) .0014(8) -.0115(9) 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 Ni1 O11 . 2.0091(15) y Ni1 O1 . 2.0121(15) y Ni1 O21 . 2.0328(15) y Ni1 O6 3_745 2.0456(15) y Ni1 O13 . 2.0655(15) y Ni1 O3 . 2.0995(15) y Ni2 O5 . 2.0066(16) y Ni2 O15 . 2.0132(15) y Ni2 O22 . 2.0308(15) y Ni2 O2 3_655 2.0430(15) y Ni2 O14 . 2.0688(15) y Ni2 O4 . 2.0914(14) y O1 C1 . 1.261(3) n O2 C1 . 1.242(2) n O2 Ni2 3_645 2.0430(15) y C1 C2 . 1.531(3) n C2 O3 . 1.432(2) n C2 C3 . 1.527(3) n C2 H2 . 1.0000 n O3 H3A . .8199 n C3 O4 . 1.433(2) n C3 C4 . 1.530(3) n C3 H3 . 1.0001 n O4 H4A . .8199 n C4 O6 . 1.249(3) n C4 O5 . 1.250(2) n O6 Ni1 3_755 2.0456(15) n O11 C11 . 1.264(3) n O12 C11 . 1.246(3) n C11 C12 . 1.520(3) n C12 O13 . 1.416(2) n C12 C13 . 1.546(3) n C12 H12 . 1.0000 n O13 H13A . .8200 n C13 O14 . 1.416(2) n C13 C14 . 1.520(3) n C13 H13 . 1.0000 n O14 H14A . .8200 n C14 O16 . 1.240(3) n C14 O15 . 1.265(3) n O21 H21A . .8200 n O21 H21B . .8201 n O22 H22A . .8200 n O22 H22B . .8201 n O23 H23A . .8199 n O23 H23B . .8200 n O24 H24A . .8200 n O24 H24B . .8199 n O25 H25A . .8200 n O25 H25B . .8200 n _cod_database_code 2012477