#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/63/2006345.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_2006345 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1997 _journal_volume 53 _journal_page_first 870 _journal_page_last 872 _publ_section_title ; Strontium Acetate Nitrate Trihydrate, [Sr~2~(CH~3~COO)~2~(NO~3~)~2~(H~2~O)~3~] ; loop_ _publ_author_name 'Lengauer, Christian L.' 'Giester, Gerald' _chemical_name_common 'Strontiumnitratoacetate-Hemitrihydrate' _chemical_formula_sum 'C4 H12 N2 O13 Sr2' _chemical_formula_structural 'Sr2 (C2 H3 O2)2 (N1 O3)2 (H2 O1)3' _chemical_formula_iupac '[Sr2 (C2 H3 O2)2 (N1 O3)2] , 3H2 O1' _chemical_formula_weight 471.38 _symmetry_cell_setting 'triclinic' _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.5893(4) _cell_length_b 7.9361(5) _cell_length_c 12.7930(7) _cell_angle_alpha 104.427(4) _cell_angle_beta 95.662(4) _cell_angle_gamma 90.264(4) _cell_volume 742.26(7) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 2.109 _diffrn_ambient_temperature 293(2) _refine_ls_R_factor_obs .0274 _refine_ls_wR_factor_obs .0563 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 Sr1 .04620(3) .13379(3) .668120(10) .02644(7) Uani d . 1 . Sr Sr2 .48361(3) -.06873(3) .827880(10) .02564(7) Uani d . 1 . Sr O11 .3554(3) -.0284(2) .64775(11) .0354(4) Uani d . 1 . O O12 .1844(3) -.0563(2) .49574(12) .0368(4) Uani d . 1 . O C13 .3136(4) -.1028(3) .54845(17) .0296(6) Uani d . 1 . C C14 .4245(7) -.2492(6) .4949(3) .0535(10) Uani d D 1 . C H141 .406(6) -.333(4) .516(3) .088(15) Uiso d D 1 . H H142 .515(5) -.203(6) .483(4) .13(2) Uiso d D 1 . H H143 .406(8) -.296(7) .431(2) .16(2) Uiso d D 1 . H O21 .1763(3) .0792(2) .84775(11) .0340(4) Uani d . 1 . O O22 .3103(3) .0571(2) 1.00294(12) .0369(5) Uani d . 1 . O C23 .1905(4) .1174(3) .94958(17) .0283(5) Uani d . 1 . C C24 .0602(7) .2405(6) 1.0067(3) .0535(10) Uani d D 1 . C H241 .060(6) .249(6) 1.075(2) .114(16) Uiso d D 1 . H H242 .093(6) .348(4) 1.010(3) .107(17) Uiso d D 1 . H H243 -.040(5) .187(6) .993(4) .12(2) Uiso d D 1 . H N1 -.1816(3) -.1776(3) .70657(14) .0307(5) Uani d . 1 . N ON11 -.2190(3) -.0211(2) .74419(12) .0377(4) Uani d . 1 . O ON12 -.0518(3) -.2106(2) .65453(14) .0433(5) Uani d . 1 . O ON13 -.2788(3) -.2943(2) .72320(14) .0430(5) Uani d . 1 . O N2 .3280(4) -.4433(3) .80082(18) .0429(6) Uani d . 1 . N ON21 .4250(4) -.3653(3) .88331(15) .0597(7) Uani d . 1 . O ON22 .2823(4) -.5986(2) .78964(18) .0641(7) Uani d . 1 . O ON23 .2860(4) -.3659(3) .73040(17) .0723(8) Uani d . 1 . O OW1 -.1551(4) .3691(3) .76453(17) .0482(6) Uani d D 1 . O HW11 -.233(5) .357(5) .803(3) .090(16) Uiso d D 1 . H HW12 -.193(5) .457(4) .744(2) .071(11) Uiso d D 1 . H OW2 .5771(3) .2647(2) .88654(15) .0412(5) Uani d D 1 . O HW21 .605(4) .302(4) .9508(17) .054(10) Uiso d D 1 . H HW22 .491(4) .328(4) .874(3) .075(13) Uiso d D 1 . H OW3 .0831(4) .3746(3) .57167(17) .0632(9) Uani d D 1 . O HW31 .094(5) .360(4) .5140(19) .069(12) Uiso d D 1 . H HW32 .131(6) .457(4) .597(3) .083(15) Uiso d D 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 Sr1 .02812(16) .02599(11) .02370(10) .00296(11) -.00243(10) .00534(8) Sr2 .02677(16) .02538(11) .02378(10) .00207(11) -.00187(10) .00599(8) O11 .0356(12) .0442(10) .0247(7) .0025(9) -.0035(8) .0081(7) O12 .0326(12) .0451(10) .0296(7) .0056(10) -.0043(8) .0066(7) C13 .0274(15) .0349(12) .0269(9) -.0017(12) -.0001(10) .0097(9) C14 .057(3) .055(2) .0449(16) .021(2) .0080(17) .0041(15) O21 .0353(13) .0413(9) .0246(7) .0054(9) -.0015(8) .0082(7) O22 .0354(12) .0455(10) .0300(7) .0080(10) -.0039(8) .0125(7) C23 .0265(15) .0292(11) .0284(9) -.0026(11) -.0035(10) .0080(9) C24 .053(3) .063(2) .0403(15) .024(2) .0061(17) .0044(14) N1 .0326(14) .0289(10) .0294(8) .0028(10) -.0013(9) .0068(8) ON11 .0388(13) .0267(8) .0468(9) .0036(9) .0111(9) .0054(7) ON12 .0388(15) .0431(11) .0473(10) .0107(11) .0180(10) .0045(8) ON13 .0447(15) .0300(9) .0566(10) -.0008(10) .0089(10) .0134(8) N2 .0442(18) .0323(11) .0495(11) -.0054(12) -.0094(12) .0110(10) ON21 .085(2) .0454(11) .0444(10) -.0222(13) -.0154(12) .0126(9) ON22 .071(2) .0333(10) .0856(14) -.0198(12) -.0332(14) .0263(10) ON23 .094(2) .0405(11) .0797(13) -.0215(13) -.0450(14) .0307(10) OW1 .0569(18) .0357(10) .0558(11) .0124(12) .0183(12) .0137(9) OW2 .0477(16) .0320(10) .0433(10) .0066(11) .0059(11) .0078(8) OW3 .111(3) .0393(12) .0372(10) -.0182(15) -.0012(14) .0092(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 Sr1 O12 2_556 2.5416(18) yes Sr1 OW3 . 2.548(2) yes Sr1 O21 . 2.5487(15) yes Sr1 OW1 . 2.568(2) yes Sr1 O12 . 2.6556(16) yes Sr1 O11 . 2.686(2) yes Sr1 ON11 . 2.7331(19) yes Sr1 ON12 . 2.7881(19) yes Sr1 ON22 1_565 2.813(2) yes Sr1 C13 . 3.034(3) ? Sr1 N1 . 3.174(2) ? Sr1 Sr2 . 4.2577(4) ? Sr2 O11 . 2.5074(15) yes Sr2 O22 2_657 2.5238(17) yes Sr2 O21 . 2.622(2) yes Sr2 OW2 . 2.6373(19) yes Sr2 ON11 1_655 2.6557(19) yes Sr2 ON21 . 2.6692(19) yes Sr2 O22 . 2.6873(17) yes Sr2 ON23 . 2.739(2) yes Sr2 ON13 1_655 2.749(2) yes Sr2 C23 . 3.020(3) ? Sr2 N2 . 3.118(2) ? Sr2 N1 1_655 3.121(2) ? O11 C13 . 1.268(2) yes O12 C13 . 1.245(3) yes O12 Sr1 2_556 2.5416(18) ? C13 C14 . 1.501(5) yes C14 H141 . .80(3) ? C14 H142 . .82(3) ? C14 H143 . .81(3) ? O21 C23 . 1.255(2) yes O22 C23 . 1.251(3) yes O22 Sr2 2_657 2.5238(17) ? C23 C24 . 1.504(5) yes C24 H241 . .86(2) ? C24 H242 . .88(3) ? C24 H243 . .85(3) ? N1 ON12 . 1.236(3) yes N1 ON13 . 1.253(3) yes N1 ON11 . 1.260(2) yes N1 Sr2 1_455 3.121(2) ? ON11 Sr2 1_455 2.6557(19) ? ON13 Sr2 1_455 2.749(2) ? N2 ON23 . 1.229(3) yes N2 ON21 . 1.247(3) yes N2 ON22 . 1.248(3) yes ON22 Sr1 1_545 2.813(2) ? OW1 HW11 . .82(3) ? OW1 HW12 . .85(2) ? OW2 HW21 . .81(2) ? OW2 HW22 . .86(2) ? OW3 HW31 . .73(2) ? OW3 HW32 . .73(3) ? _cod_database_code 2006345