#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2008434.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_2008434 _journal_name_full 'Acta Crystallographica' _journal_year 1999 _journal_volume C55 _journal_page_first 485 _journal_page_last 487 _publ_section_title ; Strontium tetramolybdate dihydrate, SrMo~4~O~13~.2H~2~O ; loop_ _publ_author_name 'Harrison, William T. A.' _chemical_formula_moiety 'H4 Mo4 O15 Sr1' _chemical_formula_sum 'H4 Mo4 O15 Sr1' _chemical_formula_weight 715.40 _chemical_melting_point 'decomposes before melting' _symmetry_cell_setting 'Orthorhombic' _symmetry_space_group_name_H-M 'P b c n' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' '-x+1/2,y+1/2,z' 'x+1/2,-y+1/2,-z' 'x,-y,z+1/2' '-x,y,-z+1/2' '-x+1/2,-y+1/2,z+1/2' 'x+1/2,y+1/2,-z+1/2' _cell_length_a 19.3111(12) _cell_length_b 7.5851(4) _cell_length_c 15.5140(8) _cell_angle_alpha 90. _cell_angle_beta 90. _cell_angle_gamma 90. _cell_volume 2272.4(4) _cell_formula_units_Z 8 _cell_measurement_temperature 298 _exptl_crystal_density_diffrn 4.18 _diffrn_ambient_temperature 298 _refine_ls_R_factor_obs 0.031 _refine_ls_wR_factor_obs 0.022 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_occupancy Sr1 -0.03308(2) 0.37537(6) 0.11856(3) 0.0126 Uani 1.0000 Mo1 0.11322(2) 0.12402(5) -0.02578(2) 0.0100 Uani 1.0000 Mo2 0.10422(2) 0.03246(5) 0.18189(3) 0.0107 Uani 1.0000 Mo3 0.24557(2) -0.15503(5) 0.11064(2) 0.0090 Uani 1.0000 Mo4 0.25452(2) -0.16294(5) 0.32175(2) 0.0093 Uani 1.0000 O1 0.19399(18) 0.3281(5) 0.0286(2) 0.0145 Uani 1.0000 O2 0.17047(17) -0.0288(5) 0.0674(2) 0.0127 Uani 1.0000 O3 0.07540(18) 0.1866(5) 0.0910(2) 0.0139 Uani 1.0000 O4 0.06155(18) -0.0500(5) -0.0509(2) 0.0151 Uani 1.0000 O5 0.18990(18) 0.0781(5) -0.0982(2) 0.0143 Uani 1.0000 O6 0.07592(19) 0.3007(5) -0.0778(2) 0.0178 Uani 1.0000 O7 0.18776(18) -0.0630(4) 0.2241(2) 0.0126 Uani 1.0000 O8 0.07063(19) 0.1433(5) 0.2682(2) 0.0182 Uani 1.0000 O9 0.05284(18) -0.1496(5) 0.1701(2) 0.0175 Uani 1.0000 O10 0.20999(17) -0.3656(5) 0.1156(2) 0.0144 Uani 1.0000 O11 0.30634(17) -0.1760(5) 0.2078(2) 0.0132 Uani 1.0000 O12 0.22154(18) -0.3758(4) 0.3138(2) 0.0140 Uani 1.0000 O13 0.32812(18) -0.1806(5) 0.3810(2) 0.0156 Uani 1.0000 O14 0.07045(19) 0.5059(6) 0.2329(3) 0.0222 Uani 1.0000 O15 0.43354(18) 0.0876(5) 0.0416(2) 0.0193 Uani 1.0000 H1 0.12050 0.4697 0.2228 0.049(12) Uiso 1.0000 H2 0.07790 0.6369 0.2379 0.049(12) Uiso 1.0000 H3 0.38300 0.0646 0.0420 0.049(12) Uiso 1.0000 H4 0.42452 0.1859 0.0834 0.049(12) Uiso 1.0000 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 Sr1 0.0136(2) 0.0131(2) 0.0112(2) 0.00164(17) 0.00119(17) 0.00154(17) Mo1 0.01008(17) 0.01127(19) 0.00876(17) 0.00053(15) 0.00001(15) -0.00017(15) Mo2 0.01101(17) 0.01135(18) 0.00989(17) 0.00229(15) -0.00019(17) -0.00006(16) Mo3 0.00957(17) 0.00891(16) 0.00840(17) 0.00151(16) -0.00010(16) -0.00028(14) Mo4 0.01044(17) 0.00879(17) 0.00882(16) 0.00085(16) -0.00023(17) 0.00050(15) O1 0.0126(16) 0.0178(17) 0.0131(16) -0.0022(14) -0.0017(13) -0.0022(15) O2 0.0104(14) 0.0154(18) 0.0124(16) -0.0005(14) -0.0021(13) 0.0017(14) O3 0.0138(16) 0.0155(18) 0.0124(16) 0.0022(14) -0.0012(13) -0.0018(14) O4 0.0137(16) 0.0158(18) 0.0157(18) -0.0007(14) 0.0025(14) -0.0023(14) O5 0.0171(17) 0.0156(17) 0.0103(16) 0.0003(14) 0.0045(14) 0.0004(14) O6 0.0210(19) 0.0167(19) 0.0156(19) 0.0039(15) -0.0024(16) -0.0013(14) O7 0.0148(17) 0.0123(16) 0.0106(16) 0.0011(13) 0.0002(13) -0.0016(13) O8 0.0173(18) 0.0213(19) 0.0161(19) 0.0015(16) 0.0033(14) -0.0023(15) O9 0.0157(16) 0.0165(18) 0.0204(19) -0.0014(15) 0.0011(14) -0.0026(16) O10 0.0156(16) 0.0139(16) 0.0139(17) 0.0020(14) -0.0026(14) 0.0011(14) O11 0.0110(16) 0.0171(17) 0.0116(16) 0.0004(13) 0.0004(13) -0.0008(14) O12 0.0176(16) 0.0107(15) 0.0138(16) -0.0024(13) 0.0016(14) -0.0004(14) O13 0.0135(16) 0.0180(18) 0.0154(17) 0.0005(15) 0.0030(14) 0.0006(15) O14 0.0206(19) 0.026(2) 0.020(2) 0.0023(18) 0.0049(15) 0.0048(15) O15 0.0199(19) 0.0208(19) 0.0171(18) 0.0012(16) 0.0065(15) 0.0007(15) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Sr1 O3 . . 2.573(4) yes Sr1 O4 . 2_555 2.737(4) yes Sr1 O6 . 2_565 2.669(4) yes Sr1 O8 . 6_555 2.590(4) yes Sr1 O13 . 8_455 2.714(3) yes Sr1 O14 . . 2.850(4) yes Sr1 O14 . 6_555 2.611(4) yes Sr1 O15 . 3_555 2.777(4) yes Sr1 O15 . 4_455 2.583(4) yes Mo1 O1 . . 2.354(3) yes Mo1 O2 . . 2.158(3) yes Mo1 O3 . . 2.010(4) yes Mo1 O4 . . 1.700(4) yes Mo1 O5 . . 1.891(3) yes Mo1 O6 . . 1.722(4) yes Mo2 O2 . . 2.237(3) yes Mo2 O3 . . 1.915(4) yes Mo2 O7 . . 1.886(3) yes Mo2 O8 . . 1.709(4) yes Mo2 O9 . . 1.710(4) yes Mo2 O11 . 3_555 2.835(3) yes Mo3 O1 . 3_545 1.731(3) yes Mo3 O2 . . 1.863(3) yes Mo3 O7 . . 2.198(3) yes Mo3 O10 . . 1.741(3) yes Mo3 O10 . 3_555 2.358(3) yes Mo3 O11 . . 1.917(3) yes Mo4 O5 . 5_555 1.875(3) yes Mo4 O7 . . 2.129(3) yes Mo4 O11 . . 2.034(3) yes Mo4 O12 . . 1.740(3) yes Mo4 O12 . 3_555 2.230(3) yes Mo4 O13 . . 1.698(4) yes O14 H1 . . 1.02 no O14 H2 . . 1.01 no O15 H3 . . 0.99 no O15 H4 . . 1.00 no H1 O11 . 3_555 1.81 no H2 O9 . 1_565 1.99 no H3 O10 . 3_555 2.19 no H4 O9 . 3_555 1.89 no O14 O8 . . 2.805(6) no O14 O9 . 1_565 2.809(6) no O14 O11 . 3_555 2.778(5) no O14 O14 . 6_555 2.773(7) no O15 O6 . 3_545 2.864(5) no O15 O6 . 4_555 2.931(5) no O15 O9 . 3_555 2.832(5) no