#------------------------------------------------------------------------------ #$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $ #$Revision: 858 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2000000.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_2000000 _chemical_formula_sum 'C16 H44 Co Nd2 O26' _[local]_cod_chemical_formula_sum_orig 'C16 H44 Co1 Nd2 O26' _journal_volume 47 _journal_year 1991 _journal_page_first 1624 _journal_name_full 'Acta Crystallogr.,Sect.C:Cryst.Struct.Commun.' loop_ _publ_author_name "A.Gonzalez" "A.Beltran" "A.le Bail" _cell_volume 851.974 _exptl_crystal_colour 'purple' _exptl_crystal_density_diffrn 1.95 _diffrn_ambient_temperature ? _refine_ls_R_factor_gt 0.024 _refine_ls_wR_factor_gt 0.024 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.243(2) _cell_length_b 10.368(3) _cell_length_c 11.497(3) _cell_angle_alpha 111.64(1) _cell_angle_beta 107.94(1) _cell_angle_gamma 93.45(1) _cell_formula_units_Z 1 loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 H 0.23 Co 1.33 Nd 1.81 O 0.68 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Nd1 Nd 0.08652(1) 0.91889(1) 0.33204(1) Co1 Co 0.00000 1.00000 0.00000 O1 O 0.1104(2) 1.1320(2) 0.5666(2) O2 O 0.2765(3) 1.1607(2) 0.4591(2) O3 O 0.1692(2) 0.9534(2) 0.1531(1) O4 O 0.3817(2) 0.9169(2) 0.2987(2) O5 O -0.0662(2) 1.1611(2) 0.1408(2) O6 O -0.1046(2) 1.0779(2) 0.2862(2) O7 O -0.2041(2) 0.8361(2) -0.0437(2) O8 O -0.1406(3) 0.7728(2) 0.1286(2) O9 O 0.2875(2) 0.8905(2) 0.5313(2) O10 O 0.3925(3) 0.2934(2) 0.3264(2) O11 O 0.1131(3) 0.6666(2) 0.2612(3) O12 O 0.0941(4) 0.6002(3) 0.9368(3) O13 O 0.3018(4) 0.5562(3) 0.4230(3) C1 C 0.3266(2) 0.9366(2) 0.1939(2) C2 C -0.2295(2) 0.7568(2) 0.0125(2) C3 C 0.2321(3) 1.2062(2) 0.5599(2) C4 C -0.1002(3) 1.1743(2) 0.2435(2) C5 C 0.4411(3) 0.9424(4) 0.1169(3) C6 C -0.3757(4) 0.6297(3) -0.0662(3) C7 C 0.3274(5) 1.3442(3) 0.6732(3) C8 C -0.1363(7) 1.3150(3) 0.3215(4) H1 H 0.1991(49) 0.9233(52) 0.5730(49) H2 H 0.4008(33) 0.9591(43) 0.5848(46) H3 H 0.2912(38) 0.2807(64) 0.2454(35) H4 H 0.3530(57) 0.2516(60) 0.3812(44) H5 H 0.0390(56) 0.5809(32) 0.1806(36) H6 H 0.2211(42) 0.6412(50) 0.3093(47) H7 H 0.1026(80) 0.6802(33) 0.9088(47) H8 H 0.0848(80) 0.6363(46) 1.0277(25) H9 H 0.3767(53) 0.4899(43) 0.3897(51) H10 H 0.3767(53) 0.6421(36) 0.5032(39) H11 H 0.3756(64) 0.9536(52) 0.0251(27) H12 H 0.5401(51) 0.8803(47) 0.1042(48) H13 H 0.5008(60) 1.0460(25) 0.1971(33) H14 H -0.4444(58) 0.6118(57) -0.0056(45) H15 H -0.3174(64) 0.5399(37) -0.1033(46) H16 H -0.4657(52) 0.6434(56) -0.1497(31) H17 H 0.2961(67) 1.3575(61) 0.7610(32) H18 H 0.2674(60) 1.4135(49) 0.6298(53) H19 H 0.4668(10) 1.3698(53) 0.7010(51) H20 H -0.0448(44) 1.3532(52) 0.2858(44) H21 H -0.0895(55) 1.3650(55) 0.4296(5) H22 H -0.2612(32) 1.3399(59) 0.2816(46) O1A* O -0.1104(2) 0.8680(2) 0.4334(2) Nd1A* Nd -0.08652(1) 1.08111(1) 0.66796(1) O3A* O -0.1692(2) 1.0466(2) -0.1531(1) O5A* O 0.0662(2) 0.8389(2) -0.1408(2) O7A* O 0.2041(2) 1.1639(2) 0.0437(2) C3A* C -0.2321(3) 0.7938(2) 0.4401(2) O2A* O -0.2765(3) 0.8393(2) 0.5409(2) O3A** O -0.1692(2) 1.0466(2) 0.8469(1) O4A* O -0.3817(2) 1.0831(2) 0.7013(2) O6A* O 0.1046(2) 0.9221(2) 0.7138(2) O8A* O 0.1406(3) 1.2272(2) 0.8714(2) O9A* O -0.2875(2) 1.1095(2) 0.4687(2) O11A* O -0.1131(3) 1.3334(2) 0.7388(3) Nd1A** Nd -0.08652(1) 1.08111(1) -0.33204(1) C1A* C -0.3266(2) 1.0634(2) -0.1939(2) C4A* C 0.1002(3) 0.8257(2) -0.2435(2) C2A* C 0.2295(2) 1.2432(2) -0.0125(2) C7A* C -0.3274(5) 0.6558(3) 0.3268(3) C1A** C -0.3266(2) 1.0634(2) 0.8061(2) C4A** C 0.1002(3) 0.8257(2) 0.7565(2) C2A** C 0.2295(2) 1.2432(2) 0.9875(2) H1A* H -0.1991(49) 1.0767(52) 0.4270(49) H2A* H -0.4008(33) 1.0409(43) 0.4152(46) H5A* H -0.0390(56) 1.4191(32) 0.8194(36) H6A* H -0.2211(42) 1.3588(50) 0.6907(47) O4A** O -0.3817(2) 1.0831(2) -0.2987(2) C5A* C -0.4411(3) 1.0576(4) -0.1169(3) O6A** O 0.1046(2) 0.9221(2) -0.2862(2) C8A* C 0.1363(7) 0.6850(3) -0.3215(4) O8A** O 0.1406(3) 1.2272(2) -0.1286(2) C6A* C 0.3757(4) 1.3703(3) 0.0662(3) H17A* H -0.2961(67) 0.6425(61) 0.2390(32) H18A* H -0.2674(60) 0.5865(49) 0.3702(53) H19A* H -0.4668(10) 0.6302(53) 0.2990(51) H11A* H -0.3756(64) 1.0464(52) -0.0251(27) H12A* H -0.5401(51) 1.1197(47) -0.1042(48) H13A* H -0.5008(60) 0.9540(25) -0.1971(33) H20A* H 0.0448(44) 0.6468(52) -0.2858(44) H21A* H 0.0895(55) 0.6350(55) -0.4296(5) H22A* H 0.2612(32) 0.6601(59) -0.2816(46) H14A* H 0.4444(58) 1.3882(57) 0.0056(45) H15A* H 0.3174(64) 1.4601(37) 0.1033(46) H16A* H 0.4657(52) 1.3566(56) 0.1497(31)