#------------------------------------------------------------------------------ #$Date: 2011-01-02 22:00:31 +0200 (Sun, 02 Jan 2011) $ #$Revision: 5310 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2200274.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_2200274 loop_ _publ_author_name 'Barrier, N.' 'Gougeon, P.' _publ_section_title ; NdMo~7.7~O~14~ containing Mo~6~, Mo~7~ and Mo~8~ clusters ; _journal_name_full 'Acta Crystallographica, Section E' _journal_page_first i46 _journal_page_last i48 _journal_volume 57 _journal_year 2001 _chemical_formula_iupac 'Nd Mo7.70 O14' _chemical_formula_moiety 'Nd Mo7.70 O14' _chemical_formula_sum 'Mo7.7 Nd O14' _chemical_formula_weight 1106.98 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'A b a 2' _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 9.1639(2) _cell_length_b 9.9730(2) _cell_length_c 11.1913(2) _cell_measurement_temperature 293(2) _cell_volume 1022.79(4) _diffrn_ambient_temperature 293(2) _exptl_crystal_density_diffrn 7.189 _[local]_cod_chemical_formula_sum_orig 'Mo7.70 Nd O14' _cod_depositor_comments ; The following automatic conversions were performed: '_geom_bond_publ_flag' value 'Y' changed to 'y' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (11 times). Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 2200274 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' '-x+1/2, y, z+1/2' 'x+1/2, -y, z+1/2' 'x, y+1/2, z+1/2' '-x, -y+1/2, z+1/2' '-x+1/2, y+1/2, z+1' 'x+1/2, -y+1/2, z+1' 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 Nd .0000 .0000 .49956(7) .01190(10) Uani d S 1 . . Nd Mo1 .12151(6) -.07437(5) .83767(5) .00579(11) Uani d . 1 . . Mo Mo2 .11841(5) .16082(5) -.04131(5) .00617(10) Uani d . 1 . . Mo Mo3 .12480(6) -.08277(5) .08093(5) .00596(11) Uani d . 1 . . Mo Mo4 .12416(7) .66309(7) .69340(6) .00741(17) Uani d P .849(4) . . Mo O1 .2434(7) .3313(5) .2037(5) .0079(8) Uani d . 1 . . O O2 .2470(7) .0831(4) .3329(5) .0093(8) Uani d . 1 . . O O3 .0159(6) .2514(5) .3341(4) .0072(8) Uani d . 1 . . O O4 .2323(5) .3457(5) .9562(5) .0089(8) Uani d . 1 . . O O5 .2679(6) .0795(4) .0765(6) .0099(9) Uani d . 1 . . O O6 -.0079(6) .2616(5) .0770(5) .0141(10) Uani d . 1 . . O O7 .0000 .0000 .7132(7) .0080(11) Uani d S 1 . . O O8 .0000 .0000 .2229(7) .0121(13) Uani d S 1 . . O 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 Nd .01147(19) .01098(18) .01325(19) .00076(17) .000 .000 Mo1 .0050(2) .0054(2) .0070(2) .00057(14) .00061(18) .00014(15) Mo2 .00544(19) .00490(19) .0082(2) .00057(14) .00118(19) .00079(18) Mo3 .0050(2) .00648(19) .0063(2) .00118(14) .00021(17) -.00047(18) Mo4 .0069(3) .0062(3) .0091(3) .00151(19) .0020(2) .0021(2) O1 .0105(19) .0040(16) .009(2) .0000(18) .0041(16) -.0008(13) O2 .0105(19) .0093(16) .0082(19) -.0006(19) -.0025(19) .0004(16) O3 .005(2) .0063(15) .0105(19) -.0018(13) -.0024(16) -.0050(15) O4 .0079(18) .0086(17) .010(2) -.0011(14) .0016(19) .0006(16) O5 .009(2) .0094(17) .011(2) -.0015(14) -.0042(19) -.0008(16) O6 .012(2) .015(2) .015(2) -.0080(17) .009(2) -.0075(19) O7 .005(2) .007(3) .012(3) -.002(2) .000 .000 O8 .011(3) .017(3) .008(3) .000(3) .000 .000 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 Nd O7 . 2.391(7) y Nd O5 3 2.428(5) y Nd O5 4_455 2.428(5) y Nd O6 6 2.531(6) y Nd O6 5_545 2.531(6) y Nd O4 6_554 2.671(5) y Nd O4 5_544 2.671(5) y Nd O2 2 3.048(6) y Nd O2 . 3.048(6) y Nd O8 . 3.096(8) y Nd O3 2 3.121(5) y Nd O3 . 3.121(5) y Nd Mo2 6 3.5817(5) ? Nd Mo2 5_545 3.5817(5) ? Nd Mo3 3 3.6513(6) ? Mo1 O7 . 1.931(5) y Mo1 O2 3 1.980(5) y Mo1 O3 5_545 1.989(5) y Mo1 O4 7_544 2.047(5) y Mo1 O1 5_545 2.093(6) y Mo1 Mo1 2 2.6758(11) y Mo1 Mo2 1_556 2.7086(7) y Mo1 Mo2 2_556 2.7223(7) y Mo1 Mo3 1_556 2.7238(8) y Mo1 Mo4 1_545 3.0761(8) y Mo1 Mo4 7_544 3.6942(8) ? Mo1 Mo3 3 3.6969(7) ? Mo1 Nd 3 3.9828(6) ? Mo2 O6 . 2.025(5) y Mo2 O2 3_554 2.026(6) y Mo2 O3 6_554 2.055(5) y Mo2 O5 . 2.067(6) y Mo2 O4 1_554 2.119(5) y Mo2 Mo4 5_544 2.6274(9) y Mo2 Mo1 1_554 2.7086(7) ? Mo2 Mo1 2_554 2.7223(7) ? Mo2 Mo3 2 2.7286(7) y Mo2 Mo3 . 2.7886(7) y Mo2 Nd 5_554 3.5817(5) ? Mo2 Nd 3_554 3.8742(5) ? Mo3 O1 7_544 2.021(6) y Mo3 O4 7_543 2.042(5) y Mo3 O6 2 2.082(5) y Mo3 O5 . 2.083(5) y Mo3 O8 . 2.125(6) y Mo3 Mo1 1_554 2.7238(8) ? Mo3 Mo4 6_554 2.7261(9) y Mo3 Mo2 2 2.7286(7) ? Mo3 Mo4 5_544 2.7562(8) y Mo3 Mo3 2 2.8209(10) y Mo3 Mo4 3_544 3.6469(8) ? Mo3 Nd 3_554 3.6513(6) ? Mo3 Mo1 3_554 3.6969(7) ? Mo4 O1 5 2.005(5) y Mo4 O8 5 2.0123(15) y Mo4 O6 5 2.032(6) y Mo4 O5 5 2.035(6) y Mo4 O3 5 2.059(5) y Mo4 O2 5 2.084(6) y Mo4 Mo2 5 2.6274(9) ? Mo4 Mo3 6 2.7261(9) ? Mo4 Mo3 5 2.7562(8) ? Mo4 Mo1 1_565 3.0761(8) ? Mo4 Mo3 3_565 3.6469(8) ? Mo4 Mo1 7_554 3.6942(8) ? Mo4 Nd 5 3.9598(9) ? O1 Mo4 5_544 2.005(5) ? O1 Mo3 7_554 2.021(6) ? O1 Mo1 5_554 2.093(5) ? O2 Mo1 3_554 1.980(5) ? O2 Mo2 3 2.026(6) ? O2 Mo4 5_544 2.084(6) ? O3 Mo1 5_554 1.989(5) ? O3 Mo2 6 2.055(5) ? O3 Mo4 5_544 2.059(5) ? O4 Mo3 7 2.042(5) ? O4 Mo1 7_554 2.047(5) ? O4 Mo2 1_556 2.119(5) ? O4 Nd 5 2.671(5) ? O5 Mo4 5_544 2.035(6) ? O5 Nd 3_554 2.428(5) ? O6 Mo4 5_544 2.032(6) ? O6 Mo3 2 2.082(5) ? O6 Nd 5_554 2.531(6) ? O7 Mo1 2 1.931(5) ? O8 Mo4 6_554 2.0123(15) ? O8 Mo4 5_544 2.0123(15) ? O8 Mo3 2 2.125(6) ?