#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2008886.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_2008886 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1999 _journal_volume 55 _journal_page_first 1463 _journal_page_last 1466 _publ_section_title ; Commensurately modulated 1/4 and 1/5 phases of deuterated betaine calcium chloride dihydrate: a neutron structural study ; loop_ _publ_author_name 'Hernandez, Olivier' 'Kiat, Jean-Michel' 'Cousson, Alain' 'Paulus, Werner' 'Ezpeleta, Jose Maria' 'Zuniga, Francisco Javier' _chemical_name_common D-BCCD _chemical_formula_moiety 'Ca Cl2, C5 D11 N O2, 2D2 O' _chemical_formula_sum 'C5 Ca Cl2 D15 N O4' _[local]_cod_chemical_formula_sum_orig 'C5 Ca1 Cl2 D15 N1 O4' _chemical_formula_weight 279.0 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' _symmetry_space_group_name_Hall 'P 2ac 2ab' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x+1/2,-y,z+1/2' 'x+1/2,-y+1/2,-z' '-x,y+1/2,-z+1/2' _cell_length_a 10.82(3) _cell_length_b 9.98(2) _cell_length_c 53.93(2) _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 582E1(2) _cell_formula_units_Z 20 _cell_measurement_temperature 68.0 _exptl_crystal_density_diffrn 1.591 _refine_ls_R_factor_obs 0.123 _refine_ls_wR_factor_obs 0.154 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 C(11) 0.428(2) 0.216(2) 0.1592(3) 0.00560(10) Uiso 1.0000 C(12) 0.435(2) 0.214(2) 0.3585(3) 0.00020(10) Uiso 1.0000 C(13) 0.434(2) 0.284(2) 0.5604(3) 0.00100(10) Uiso 1.0000 C(14) 0.433(2) 0.286(2) 0.7592(3) 0.02290(10) Uiso 1.0000 C(15) 0.432(2) 0.225(2) 0.9575(3) 0.00310(10) Uiso 1.0000 C(21) 0.576(2) 0.3250(10) 0.1354(3) 0.00070(10) Uiso 1.0000 C(22) 0.575(2) 0.334(2) 0.3346(3) 0.00900(10) Uiso 1.0000 C(23) 0.540(2) 0.4150(10) 0.5296(3) 0.00130(10) Uiso 1.0000 C(24) 0.532(2) 0.411(2) 0.7280(3) 0.00640(10) Uiso 1.0000 C(25) 0.586(2) 0.3310(10) 0.9334(3) 0.00090(10) Uiso 1.0000 C(26) 0.552(2) 0.0830(10) 0.1288(3) 0.00010(10) Uiso 1.0000 C(27) 0.563(2) 0.0920(10) 0.3297(3) 0.00400(10) Uiso 1.0000 C(28) 0.590(2) 0.1730(10) 0.5352(3) 0.00750(10) Uiso 1.0000 C(29) 0.596(2) 0.1770(10) 0.7354(3) 0.00070(10) Uiso 1.0000 C(30) 0.555(2) 0.092(2) 0.9311(3) 0.00720(10) Uiso 1.0000 C(31) 0.391(2) 0.2510(10) 0.1151(3) 0.00150(10) Uiso 1.0000 C(32) 0.393(2) 0.2490(10) 0.3136(3) 0.00060(10) Uiso 1.0000 C(33) 0.402(2) 0.2470(10) 0.5178(3) 0.00020(10) Uiso 1.0000 C(34) 0.389(2) 0.2500(10) 0.7174(3) 0.00070(10) Uiso 1.0000 C(35) 0.384(2) 0.2600(10) 0.9160(3) 0.00150(10) Uiso 1.0000 C(41) 0.425(2) 0.2560(10) 0.0882(3) 0.00060(10) Uiso 1.0000 C(42) 0.427(2) 0.2480(10) 0.2873(3) 0.00160(10) Uiso 1.0000 C(43) 0.426(2) 0.2460(10) 0.4917(3) 0.00160(10) Uiso 1.0000 C(44) 0.427(2) 0.250(2) 0.6888(3) 0.01830(10) Uiso 1.0000 C(45) 0.422(2) 0.2620(10) 0.8895(3) 0.00150(10) Uiso 1.0000 Ca(1) 0.191(2) 0.238(2) 0.0474(4) 0.00180(10) Uiso 1.0000 Ca(2) 0.187(2) 0.229(2) 0.2467(4) 0.00160(10) Uiso 1.0000 Ca(3) 0.202(3) 0.249(2) 0.4428(4) 0.00140(10) Uiso 1.0000 Ca(4) 0.680(2) 0.241(2) 0.0571(4) 0.00160(10) Uiso 1.0000 Ca(5) 0.192(2) 0.266(2) 0.8446(4) 0.00060(10) Uiso 1.0000 N(1) 0.4890(10) 0.2160(10) 0.1334(2) 0.00170(10) Uiso 1.0000 N(2) 0.4870(10) 0.2210(10) 0.3332(2) 0.00050(10) Uiso 1.0000 N(3) 0.4950(10) 0.2790(10) 0.5361(2) 0.00160(10) Uiso 1.0000 N(4) 0.4910(10) 0.2810(10) 0.7357(2) 0.00170(10) Uiso 1.0000 N(5) 0.4830(10) 0.2290(10) 0.9344(2) 0.00200(10) Uiso 1.0000 Cl(1) 0.2910(10) 0.4500(10) 0.0181(2) 0.00180(10) Uiso 1.0000 Cl(2) 0.2880(10) 0.4470(10) 0.2180(2) 0.00390(10) Uiso 1.0000 Cl(3) 0.3200(10) 0.4429(9) 0.4180(2) 0.00120(10) Uiso 1.0000 Cl(4) 0.3180(10) 0.4510(9) 0.6166(2) 0.00000(10) Uiso 1.0000 Cl(5) 0.3040(10) 0.4510(10) 0.8157(2) 0.00280(10) Uiso 1.0000 Cl(6) 0.3170(10) 0.0522(9) 0.0187(2) 0.00170(10) Uiso 1.0000 Cl(7) 0.3160(10) 0.0530(10) 0.2168(2) 0.00250(10) Uiso 1.0000 Cl(8) 0.2950(10) 0.0450(10) 0.4160(2) 0.00540(10) Uiso 1.0000 Cl(9) 0.2960(10) 0.0526(9) 0.6174(2) 0.00100(10) Uiso 1.0000 Cl(10) 0.2960(10) 0.0580(10) 0.8205(2) 0.00240(10) Uiso 1.0000 O(11) 0.529(2) 0.2410(10) 0.0802(3) 0.00160(10) Uiso 1.0000 O(12) 0.538(2) 0.2470(10) 0.2844(3) 0.00010(10) Uiso 1.0000 O(13) 0.544(2) 0.2600(10) 0.4837(3) 0.00110(10) Uiso 1.0000 O(14) 0.546(2) 0.2600(10) 0.6817(3) 0.00160(10) Uiso 1.0000 O(15) 0.519(2) 0.252(2) 0.8821(4) 0.01490(10) Uiso 1.0000 O(21) 0.327(2) 0.269(2) 0.0757(3) 0.00190(10) Uiso 1.0000 O(22) 0.330(2) 0.2600(10) 0.2720(3) 0.00620(10) Uiso 1.0000 O(23) 0.339(2) 0.233(2) 0.4768(3) 0.00780(10) Uiso 1.0000 O(24) 0.342(2) 0.2330(10) 0.6754(3) 0.00170(10) Uiso 1.0000 O(25) 0.333(2) 0.283(2) 0.8730(3) 0.00740(10) Uiso 1.0000 O(31) 0.080(2) 0.374(2) 0.0699(4) 0.02460(10) Uiso 1.0000 O(32) 0.077(2) 0.380(2) 0.2703(3) 0.00230(10) Uiso 1.0000 O(33) 0.103(2) 0.429(2) 0.4674(3) 0.00170(10) Uiso 1.0000 O(34) 0.108(2) 0.440(2) 0.6675(3) 0.00110(10) Uiso 1.0000 O(35) 0.091(2) 0.438(2) 0.8681(3) 0.00350(10) Uiso 1.0000 O(36) 0.089(2) 0.062(2) 0.0686(4) 0.00800(10) Uiso 1.0000 O(37) 0.094(2) 0.066(2) 0.2684(3) 0.00020(10) Uiso 1.0000 O(38) 0.082(2) 0.115(2) 0.4724(3) 0.00010(10) Uiso 1.0000 O(39) 0.083(2) 0.122(2) 0.6730(3) 0.00360(10) Uiso 1.0000 O(310) 0.085(2) 0.115(2) 0.8733(3) 0.00150(10) Uiso 1.0000 D(11) 0.364(2) 0.139(2) 0.1610(4) 0.028(4) Uiso 1.0000 D(12) 0.371(2) 0.139(2) 0.3599(4) 0.033(5) Uiso 1.0000 D(13) 0.403(2) 0.1880(10) 0.5652(3) 0.00150(10) Uiso 1.0000 D(14) 0.401(2) 0.189(2) 0.7645(3) 0.021(4) Uiso 1.0000 D(15) 0.367(2) 0.1500(10) 0.9619(3) 0.00200(10) Uiso 1.0000 D(16) 0.386(2) 0.3090(10) 0.1653(3) 0.00680(10) Uiso 1.0000 D(17) 0.384(2) 0.3100(10) 0.3624(3) 0.00410(10) Uiso 1.0000 D(18) 0.366(2) 0.367(2) 0.5587(3) 0.018(4) Uiso 1.0000 D(19) 0.361(2) 0.3670(10) 0.7579(3) 0.00040(10) Uiso 1.0000 D(21) 0.508(2) 0.186(2) 0.1734(3) 0.014(4) Uiso 1.0000 D(22) 0.504(2) 0.201(2) 0.3734(3) 0.018(4) Uiso 1.0000 D(23) 0.501(2) 0.306(2) 0.5727(3) 0.019(4) Uiso 1.0000 D(24) 0.498(3) 0.306(2) 0.7731(4) 0.050(6) Uiso 1.0000 D(25) 0.504(2) 0.199(2) 0.9718(3) 0.014(3) Uiso 1.0000 D(31) 0.628(2) 0.3260(10) 0.1195(3) 0.00770(10) Uiso 1.0000 D(32) 0.625(2) 0.340(2) 0.3171(3) 0.014(4) Uiso 1.0000 D(33) 0.606(2) 0.4080(10) 0.5141(3) 0.00200(10) Uiso 1.0000 D(34) 0.599(2) 0.4100(10) 0.7149(3) 0.00330(10) Uiso 1.0000 D(35) 0.632(2) 0.3400(10) 0.9157(3) 0.00530(10) Uiso 1.0000 D(36) 0.586(2) 0.0910(10) 0.1092(3) 0.00160(10) Uiso 1.0000 D(37) 0.606(2) 0.095(2) 0.3087(3) 0.020(4) Uiso 1.0000 D(38) 0.642(2) 0.1810(10) 0.5160(3) 0.013(3) Uiso 1.0000 D(39) 0.643(2) 0.1760(10) 0.7165(3) 0.00520(10) Uiso 1.0000 D(41) 0.532(2) 0.426(2) 0.1366(3) 0.026(4) Uiso 1.0000 D(42) 0.539(3) 0.420(2) 0.3368(4) 0.043(5) Uiso 1.0000 D(43) 0.473(2) 0.4880(10) 0.5275(3) 0.00090(10) Uiso 1.0000 D(44) 0.478(2) 0.4920(10) 0.7275(3) 0.00160(10) Uiso 1.0000 D(45) 0.545(2) 0.424(2) 0.9357(3) 0.026(4) Uiso 1.0000 D(46) 0.484(2) 0.014(2) 0.1294(3) 0.01680(10) Uiso 1.0000 D(47) 0.480(2) 0.011(2) 0.3294(3) 0.029(4) Uiso 1.0000 D(48) 0.545(2) 0.076(2) 0.5398(3) 0.012(3) Uiso 1.0000 D(49) 0.552(2) 0.0800(10) 0.7400(3) 0.00620(10) Uiso 1.0000 D(51) 0.657(2) 0.3050(10) 0.1488(3) 0.00260(10) Uiso 1.0000 D(52) 0.649(2) 0.310(2) 0.3479(4) 0.037(5) Uiso 1.0000 D(53) 0.609(2) 0.4480(10) 0.5428(3) 0.00090(10) Uiso 1.0000 D(54) 0.607(2) 0.438(2) 0.7417(3) 0.017(4) Uiso 1.0000 D(55) 0.655(2) 0.305(2) 0.9492(3) 0.016(4) Uiso 1.0000 D(56) 0.614(2) 0.0660(10) 0.1459(3) 0.00320(10) Uiso 1.0000 D(57) 0.612(2) 0.075(2) 0.3456(4) 0.028(4) Uiso 1.0000 D(58) 0.647(2) 0.189(2) 0.5512(4) 0.038(5) Uiso 1.0000 D(59) 0.641(2) 0.193(2) 0.7524(4) 0.028(4) Uiso 1.0000 D(61) 0.318(2) 0.1770(10) 0.1169(3) 0.00890(10) Uiso 1.0000 D(62) 0.329(3) 0.168(2) 0.3159(4) 0.047(6) Uiso 1.0000 D(63) 0.360(2) 0.145(2) 0.5237(4) 0.033(5) Uiso 1.0000 D(64) 0.356(2) 0.157(2) 0.7204(3) 0.022(4) Uiso 1.0000 D(65) 0.3190(10) 0.1780(10) 0.9199(3) 0.00020(10) Uiso 1.0000 D(66) 0.347(2) 0.355(2) 0.1191(3) 0.015(4) Uiso 1.0000 D(67) 0.347(2) 0.337(2) 0.3194(3) 0.017(4) Uiso 1.0000 D(68) 0.311(2) 0.316(2) 0.5197(4) 0.037(5) Uiso 1.0000 D(69) 0.316(2) 0.329(2) 0.7200(3) 0.017(4) Uiso 1.0000 D(71) -0.011(2) 0.3920(10) 0.0755(3) 0.00390(10) Uiso 1.0000 D(72) -0.002(3) 0.393(2) 0.2744(4) 0.034(5) Uiso 1.0000 D(73) 0.006(2) 0.424(2) 0.4770(3) 0.024(4) Uiso 1.0000 D(74) 0.017(2) 0.4300(10) 0.6730(3) 0.00320(10) Uiso 1.0000 D(75) 0.001(3) 0.435(2) 0.8730(4) 0.041(5) Uiso 1.0000 D(76) 0.008(3) 0.068(2) 0.0698(4) 0.034(5) Uiso 1.0000 D(77) 0.017(3) 0.065(2) 0.2708(4) 0.031(4) Uiso 1.0000 D(78) -0.006(2) 0.096(2) 0.4744(3) 0.021(4) Uiso 1.0000 D(79) -0.004(2) 0.1130(10) 0.6725(3) 0.00210(10) Uiso 1.0000 D(81) 0.113(2) 0.413(2) 0.0861(4) 0.025(4) Uiso 1.0000 D(82) 0.117(2) 0.425(2) 0.2868(3) 0.023(4) Uiso 1.0000 D(83) 0.135(2) 0.463(2) 0.4818(4) 0.036(5) Uiso 1.0000 D(84) 0.127(2) 0.470(2) 0.6842(3) 0.017(4) Uiso 1.0000 D(85) 0.127(2) 0.459(2) 0.8834(4) 0.029(4) Uiso 1.0000 D(86) 0.138(2) 0.035(2) 0.0836(4) 0.031(4) Uiso 1.0000 D(87) 0.142(2) 0.032(2) 0.2822(4) 0.024(4) Uiso 1.0000 D(88) 0.113(2) 0.068(2) 0.4858(4) 0.027(4) Uiso 1.0000 D(89) 0.111(2) 0.067(2) 0.6846(3) 0.022(4) Uiso 1.0000 D(110) 0.381(2) 0.318(2) 0.9620(3) 0.016(4) Uiso 1.0000 D(310) 0.592(2) 0.096(2) 0.9112(3) 0.013(3) Uiso 1.0000 D(410) 0.476(2) 0.021(2) 0.9289(4) 0.050(6) Uiso 1.0000 D(510) 0.612(2) 0.075(2) 0.9481(4) 0.037(5) Uiso 1.0000 D(610) 0.342(2) 0.3520(10) 0.9216(3) 0.00670(10) Uiso 1.0000 D(710) -0.002(4) 0.101(3) 0.8715(5) 0.078(8) Uiso 1.0000 D(810) 0.128(2) 0.069(2) 0.8864(4) 0.031(4) Uiso 1.0000 _cod_database_code 2008886