#------------------------------------------------------------------------------ #$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $ #$Revision: 858 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006400.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_2006400 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1997 _journal_volume 53 _journal_page_first 994 _journal_page_last 997 _publ_section_title ; Potassium Strontium Tetraborate Decahydrate and Ammonium Calcium Tetraborate Octahydrate ; loop_ _publ_author_name 'Xavier Solans' 'Joaquim Solans' 'M. Victoria Dom\`enech' _chemical_formula_moiety 'K2 Sr [H4 B4 O9 ]2 , 10H2 O' _chemical_formula_sum 'B8 H28 K2 O28 Sr' _[local]_cod_chemical_formula_sum_orig 'H28 B8 K2 O28 Sr' _chemical_formula_structural 'K2 Sr [H4 B4 O9 ]2 , 10H2 O' _chemical_formula_weight 728.52 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, z+1/2' 'x+1/2, -y+1/2, z' '-x, -y, z+1/2' _cell_length_a 16.746(2) _cell_length_b 12.974(2) _cell_length_c 11.582(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2516.3(7) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.923 _diffrn_ambient_temperature 293(2) _refine_ls_R_factor_obs .033 _refine_ls_wR_factor_obs .076 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_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol Sr .19827(4) .20292(5) .6271 .0211(2) Uani d . 1 . Sr O11 .5127(3) .5466(4) .0416(5) .0173(12) Uani d . 1 . O B21 .4482(5) .4723(7) .0607(7) .015(2) Uani d . 1 . B O31 .4855(3) .3720(4) .0996(4) .0181(12) Uani d . 1 . O B41 .5635(5) .3513(7) .0721(9) .024(2) Uani d . 1 . B O51 .6066(3) .4125(4) -.0011(5) .0219(12) Uani d . 1 . O B61 .5689(6) .5086(7) -.0455(9) .019(2) Uani d . 1 . B O71 .5247(3) .4856(4) -.1553(5) .0184(12) Uani d . 1 . O B81 .4453(5) .4627(7) -.1518(9) .021(2) Uani d . 1 . B O91 .4042(3) .4527(4) -.0505(5) .0159(12) Uani d . 1 . O O21 .3895(3) .5094(4) .1433(5) .0202(12) Uani d . 1 . O O41 .6023(3) .2671(4) .1144(7) .040(2) Uani d . 1 . O O61 .6327(3) .5806(4) -.0710(5) .0278(14) Uani d . 1 . O O81 .4018(3) .4488(5) -.2536(5) .0262(14) Uani d . 1 . O K1 .24063(12) .1973(2) .2742(2) .0342(5) Uani d . 1 . K K2 .32545(15) .2530(2) -.0391(3) .0475(6) Uani d . 1 . K O12 .4866(3) -.0201(4) .3142(5) .0153(11) Uani d . 1 . O B22 .4302(5) .0137(7) .4039(8) .015(2) Uani d . 1 . B O32 .4727(3) .0240(4) .5163(5) .0205(12) Uani d . 1 . O B42 .5525(5) .0458(6) .5175(9) .018(2) Uani d . 1 . B O52 .5942(3) .0618(4) .4159(5) .0178(12) Uani d . 1 . O B62 .5530(5) .0522(7) .3049(8) .016(2) Uani d . 1 . B O72 .5189(3) .1571(4) .2732(5) .0199(11) Uani d . 1 . O B82 .4410(5) .1786(7) .3010(8) .018(2) Uani d . 1 . B O92 .3965(3) .1158(4) .3711(5) .0194(11) Uani d . 1 . O O22 .3623(3) -.0557(4) .4157(5) .0232(13) Uani d . 1 . O O42 .5946(3) .0539(4) .6168(6) .0308(13) Uani d . 1 . O O62 .6117(3) .0229(4) .2177(5) .0183(12) Uani d . 1 . O O82 .4047(3) .2661(4) .2604(6) .0276(14) Uani d . 1 . O O1 .2325(4) .0704(4) .4679(6) .0265(14) Uani d . 1 . O O2 .2256(4) .3300(4) .4616(6) .0247(13) Uani d . 1 . O O3 .1074(4) .2242(5) .8017(6) .035(2) Uani d . 1 . O O4 .3592(4) .2259(4) .5883(5) .0309(14) Uani d . 1 . O O5 .2578(3) .3691(4) .1385(7) .0329(14) Uani d . 1 . O O6 .2690(4) .0824(5) .0844(6) .038(2) Uani d . 1 . O O7 .2537(3) .3524(5) .7600(6) .0320(15) Uani d . 1 . O O8 .2633(4) .0930(5) .7926(6) .033(2) Uani d . 1 . O O9 .0752(5) .2129(5) .4953(8) .053(2) Uani d . 1 . O O10 .4494(4) .2130(5) -.1923(7) .040(2) Uani d . 1 . O H21 .4025 .4955 .2234 .074 Uiso d N 1 . H H41 .5679 .2265 .1639 .074 Uiso d N 1 . H H61 .6284 .6420 -.1184 .074 Uiso d N 1 . H H81 .4395 .4559 -.3168 .074 Uiso d N 1 . H H22 .3831 -.1165 .4541 .074 Uiso d N 1 . H H42 .6182 -.0030 .6588 .074 Uiso d N 1 . H H62 .5961 .0069 .1389 .074 Uiso d N 1 . H H82 .4340 .3053 .2029 .074 Uiso d N 1 . H H101 .2838 .0360 .4593 .074 Uiso d N 1 . H H102 .1923 .0173 .4579 .074 Uiso d N 1 . H H201 .2703 .3736 .4409 .074 Uiso d N 1 . H H202 .1837 .3799 .4466 .074 Uiso d N 1 . H H301 .0523 .2462 .8074 .074 Uiso d N 1 . H H302 .1101 .1693 .8583 .074 Uiso d N 1 . H H401 .3572 .1709 .6447 .074 Uiso d N 1 . H H402 .4082 .2217 .5442 .074 Uiso d N 1 . H H501 .3011 .4188 .1404 .074 Uiso d N 1 . H H502 .2065 .4019 .1503 .074 Uiso d N 1 . H H601 .2923 .0142 .0853 .074 Uiso d N 1 . H H602 .2220 .0664 .0389 .074 Uiso d N 1 . H H701 .2174 .3990 .7993 .074 Uiso d N 1 . H H702 .3016 .3961 .7420 .074 Uiso d N 1 . H H801 .3010 .0433 .7623 .074 Uiso d N 1 . H H802 .2213 .0521 .8282 .074 Uiso d N 1 . H H901 .0372 .1586 .5141 .074 Uiso d N 1 . H H902 .0904 .2485 .4246 .074 Uiso d N 1 . H H111 .4130 .2326 -.2536 .074 Uiso d N 1 . H H112 .4682 .1423 -.1888 .074 Uiso d N 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 Sr .0205(3) .0252(3) .0175(3) -.0019(3) .0003(4) .0003(4) O11 .015(3) .017(3) .020(3) -.003(2) -.004(2) -.001(2) B21 .016(5) .025(5) .005(4) .006(4) -.005(4) -.002(4) O31 .021(3) .017(2) .016(3) .004(2) .002(2) .006(2) B41 .020(5) .030(5) .023(5) .003(4) -.002(4) .011(4) O51 .018(3) .025(3) .023(3) .006(2) .006(2) .010(3) B61 .017(5) .022(5) .019(5) -.002(4) .000(4) .006(5) O71 .018(3) .021(3) .017(3) -.005(2) .001(2) .003(2) B81 .018(5) .021(5) .024(5) -.004(4) .004(4) .000(4) O91 .015(3) .025(3) .008(2) -.002(2) .000(2) -.004(2) O21 .015(2) .029(3) .017(3) .004(2) .001(2) .004(3) O41 .032(3) .038(4) .051(4) .019(2) .014(4) .028(4) O61 .021(3) .037(3) .025(3) -.017(3) -.009(3) .013(3) O81 .020(3) .046(4) .013(3) -.007(3) -.002(3) -.002(3) K1 .0442(11) .0345(11) .0239(10) -.0016(9) .0013(9) -.0006(10) K2 .066(2) .0356(11) .0411(12) -.0010(11) .0100(12) -.0007(11) O12 .015(3) .017(3) .013(3) -.002(2) .003(2) -.003(2) B22 .013(4) .022(5) .010(4) .005(4) -.005(4) .001(4) O32 .020(3) .031(3) .011(3) -.003(2) .000(2) -.002(3) B42 .022(5) .015(5) .018(5) .003(4) .001(4) .003(4) O52 .015(3) .025(3) .014(3) -.006(2) .002(2) .003(2) B62 .012(4) .020(5) .017(5) .005(3) -.004(4) -.004(4) O72 .014(2) .019(3) .027(3) .002(2) .002(2) .006(2) B82 .011(4) .027(5) .017(5) .002(3) .003(4) -.003(4) O92 .018(3) .022(3) .019(3) .000(2) .005(2) .001(2) O22 .022(3) .020(3) .028(3) -.010(2) .005(3) .005(2) O42 .024(3) .051(4) .018(3) .000(2) -.010(3) .001(3) O62 .015(3) .021(3) .019(3) .005(2) .004(2) -.002(2) O82 .022(3) .024(3) .036(3) .006(2) .010(3) .010(3) O1 .025(3) .021(3) .034(4) -.004(3) .010(3) .000(3) O2 .022(3) .018(3) .035(3) .001(3) -.001(3) .005(3) O3 .034(4) .034(4) .035(4) .003(3) .015(3) .007(3) O4 .030(3) .038(4) .025(3) .002(3) .000(2) -.003(2) O5 .024(3) .030(3) .045(4) -.001(2) .001(4) .012(3) O6 .039(4) .030(3) .046(4) -.003(3) -.002(3) -.008(3) O7 .031(4) .028(3) .037(4) -.006(3) -.002(3) -.006(3) O8 .037(4) .028(4) .035(4) .011(3) -.003(3) .006(3) O9 .047(5) .038(4) .075(6) -.022(3) -.028(4) .030(4) O10 .037(3) .025(3) .057(5) .007(3) -.007(3) -.003(3) 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 Sr O3 . 2.546(6) yes Sr O9 . 2.568(7) yes Sr O2 . 2.570(6) yes Sr O1 . 2.585(6) yes Sr O8 . 2.626(6) yes Sr O7 . 2.644(6) yes Sr O4 . 2.748(6) yes Sr O21 2_545 2.915(5) yes K1 O6 . 2.698(7) yes K1 O5 . 2.742(6) yes K1 O2 . 2.781(6) yes K1 O1 . 2.786(6) yes K1 O82 . 2.893(6) yes K1 O41 3_455 3.001(7) yes K1 O92 . 3.031(5) yes K2 O10 . 2.779(7) yes K2 O5 . 2.790(7) yes K2 O6 . 2.800(7) yes K2 O7 1_554 2.918(7) yes K2 O8 1_554 3.031(7) yes K2 O91 . 2.909(5) yes