#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2008885.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_2008885 _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 D15 Ca1 Cl2 N1 O4' _chemical_formula_weight 279.0 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 c a' _symmetry_space_group_name_Hall 'P -2ac 21' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' 'x+1/2,-y+1/2,-z' 'x,-y+1/2,z+1/2' 'x+1/2,y,-z+1/2' _cell_length_a 10.82(2) _cell_length_b 9.98(2) _cell_length_c 43.13(7) _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 4657(15) _cell_formula_units_Z 16 _cell_measurement_temperature 100.0 _exptl_crystal_density_diffrn 1.592 _refine_ls_R_factor_obs 0.084 _refine_ls_wR_factor_obs 0.088 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 Ca1 0.1910(10) 0.2689(9) -0.0069(2) 0.00190(10) Uiso 1.0000 Ca2 0.3140(10) 0.7449(9) 0.1196(2) 0.00000(10) Uiso 1.0000 Ca3 0.1970(10) 0.2424(9) 0.2443(2) 0.00020(10) Uiso 1.0000 Ca4 0.8080(10) 0.7375(9) 0.1321(2) 0.00180(10) Uiso 1.0000 N1 0.5000(6) 0.2294(5) 0.10470(10) 0.00300(10) Uiso 1.0000 N2 0.0198(6) 0.7174(5) 0.23050(10) 0.00070(10) Uiso 1.0000 N3 0.4978(6) 0.2227(5) 0.35640(10) 0.00210(10) Uiso 1.0000 N4 0.5193(6) 0.7241(5) 0.02080(10) 0.00380(10) Uiso 1.0000 O11 0.5320(10) 0.2459(9) 0.0398(2) 0.01000(10) Uiso 1.0000 O12 -0.0360(10) 0.7399(8) 0.1636(2) 0.00070(10) Uiso 1.0000 O13 0.5380(10) 0.2415(8) 0.2910(2) 0.00120(10) Uiso 1.0000 O14 0.4720(10) 0.7447(9) 0.0830(2) 0.00380(10) Uiso 1.0000 O21 0.3410(10) 0.2764(8) 0.0310(2) 0.00510(10) Uiso 1.0000 O22 0.1660(10) 0.7740(10) 0.1544(2) 0.01360(10) Uiso 1.0000 O23 0.3410(10) 0.2696(8) 0.2826(2) 0.00240(10) Uiso 1.0000 O24 0.6780(10) 0.7543(8) 0.0950(2) 0.00840(10) Uiso 1.0000 O31 0.0910(10) 0.4290(10) 0.0209(3) 0.02190(10) Uiso 1.0000 O32 0.4030(10) 0.5767(9) 0.1473(2) 0.00800(10) Uiso 1.0000 O33 0.4200(10) 0.8917(9) 0.1512(2) 0.00730(10) Uiso 1.0000 O34 0.0930(10) 0.1177(9) 0.0272(2) 0.00730(10) Uiso 1.0000 O35 0.0770(10) 0.3783(9) 0.2774(2) 0.01040(10) Uiso 1.0000 O36 0.9250(10) 0.8831(8) 0.0982(2) 0.00300(10) Uiso 1.0000 O37 0.9030(10) 0.5646(8) 0.1012(2) 0.005(2) Uiso 1.0000 O38 0.0990(10) 0.0650(10) 0.2722(3) 0.014(2) Uiso 1.0000 Cl1 0.3088(6) 0.4496(5) -0.04350(10) 0.00150(10) Uiso 1.0000 Cl2 0.1834(6) 0.5549(5) 0.08570(10) 0.00280(10) Uiso 1.0000 Cl3 0.2074(6) 0.9557(5) 0.08490(10) 0.00070(10) Uiso 1.0000 Cl4 0.3005(6) 0.0598(5) -0.03810(10) 0.00650(10) Uiso 1.0000 Cl5 0.2924(6) 0.4484(5) 0.20850(10) 0.00220(10) Uiso 1.0000 Cl6 0.7055(6) 0.9486(5) 0.16400(10) 0.00490(10) Uiso 1.0000 Cl7 0.6828(6) 0.5529(5) 0.16550(10) 0.00230(10) Uiso 1.0000 Cl8 0.3172(6) 0.0514(6) 0.20860(10) 0.01000(10) Uiso 1.0000 C11 0.4310(10) 0.2232(9) 0.1369(2) 0.014(2) Uiso 1.0000 C12 0.0724(9) 0.7201(8) 0.2611(2) 0.009(2) Uiso 1.0000 C13 0.4340(10) 0.2097(8) 0.3865(2) 0.011(2) Uiso 1.0000 C14 0.5750(10) 0.7206(9) -0.0108(2) 0.017(2) Uiso 1.0000 C21 0.5860(10) 0.3404(8) 0.1066(2) 0.0110(10) Uiso 1.0000 C22 -0.0390(9) 0.5910(8) 0.2229(2) 0.009(2) Uiso 1.0000 C23 -0.0830(10) 0.8161(8) 0.2297(2) 0.0090(10) Uiso 1.0000 C24 0.5500(10) 0.0958(8) 0.0997(2) 0.010(2) Uiso 1.0000 C25 0.5858(9) 0.3325(7) 0.3539(2) 0.00160(10) Uiso 1.0000 C26 0.4150(10) 0.8386(8) 0.0169(2) 0.014(2) Uiso 1.0000 C27 0.4490(10) 0.5964(8) 0.0247(2) 0.011(2) Uiso 1.0000 C28 0.5570(10) 0.0871(8) 0.3498(2) 0.013(2) Uiso 1.0000 C31 0.3870(10) 0.2573(7) 0.0815(2) 0.00490(10) Uiso 1.0000 C32 0.1040(10) 0.7550(8) 0.2092(2) 0.00460(10) Uiso 1.0000 C33 0.3920(10) 0.2530(7) 0.3304(2) 0.00060(10) Uiso 1.0000 C34 0.6060(10) 0.7439(7) 0.0416(2) 0.00010(10) Uiso 1.0000 C41 0.4197(9) 0.2594(7) 0.0492(2) 0.00000(10) Uiso 1.0000 C42 0.0699(9) 0.7529(7) 0.1740(2) 0.00140(10) Uiso 1.0000 C43 0.4340(9) 0.2544(7) 0.2989(2) 0.00150(10) Uiso 1.0000 C44 0.5850(10) 0.7453(7) 0.0781(2) 0.00430(10) Uiso 1.0000 D110 0.3980(10) 0.3185(9) 0.1408(2) 0.021(2) Uiso 1.0000 D111 0.5050(10) 0.1960(10) 0.1536(2) 0.027(2) Uiso 1.0000 D112 0.3580(10) 0.1419(9) 0.1367(2) 0.021(2) Uiso 1.0000 D120 0.0020(10) 0.6896(9) 0.2783(2) 0.023(2) Uiso 1.0000 D121 0.1130(10) 0.8082(9) 0.2673(2) 0.024(2) Uiso 1.0000 D122 0.1317(9) 0.6399(8) 0.2624(2) 0.0110(10) Uiso 1.0000 D130 0.3927(9) 0.3130(8) 0.3915(2) 0.0110(10) Uiso 1.0000 D131 0.5100(10) 0.1969(9) 0.4041(2) 0.025(2) Uiso 1.0000 D132 0.3620(10) 0.1359(9) 0.3878(2) 0.021(2) Uiso 1.0000 D140 0.6214(9) 0.8119(9) -0.0160(2) 0.020(2) Uiso 1.0000 D141 0.6440(9) 0.6390(8) -0.0125(2) 0.018(2) Uiso 1.0000 D142 0.5060(10) 0.6994(9) -0.0290(2) 0.031(2) Uiso 1.0000 D210 0.6530(10) 0.3208(9) 0.1235(2) 0.032(2) Uiso 1.0000 D211 0.5390(10) 0.4368(8) 0.1093(2) 0.021(2) Uiso 1.0000 D212 0.6370(10) 0.3380(10) 0.0851(2) 0.027(2) Uiso 1.0000 D220 -0.1140(10) 0.5723(9) 0.2422(2) 0.030(2) Uiso 1.0000 D221 -0.0970(10) 0.5901(8) 0.2024(2) 0.024(2) Uiso 1.0000 D222 0.0340(10) 0.5129(9) 0.2217(2) 0.024(2) Uiso 1.0000 D230 -0.1280(10) 0.8289(8) 0.2071(2) 0.014(2) Uiso 1.0000 D231 -0.0420(10) 0.9150(10) 0.2346(2) 0.041(2) Uiso 1.0000 D232 -0.1460(10) 0.8072(9) 0.2495(2) 0.039(2) Uiso 1.0000 D240 0.6010(10) 0.0998(9) 0.0779(2) 0.021(2) Uiso 1.0000 D241 0.6050(10) 0.0669(9) 0.1177(2) 0.028(2) Uiso 1.0000 D242 0.4811(9) 0.0230(9) 0.0983(2) 0.022(2) Uiso 1.0000 D250 0.6450(10) 0.3024(9) 0.3726(2) 0.027(2) Uiso 1.0000 D251 0.5490(10) 0.4229(9) 0.3613(2) 0.025(2) Uiso 1.0000 D252 0.6400(10) 0.3310(10) 0.3344(2) 0.027(2) Uiso 1.0000 D260 0.3540(10) 0.8210(10) -0.0019(2) 0.043(2) Uiso 1.0000 D261 0.4730(10) 0.9180(10) 0.0182(2) 0.028(2) Uiso 1.0000 D262 0.3820(10) 0.8328(9) 0.0409(2) 0.019(2) Uiso 1.0000 D270 0.4020(10) 0.5965(9) 0.0474(2) 0.024(2) Uiso 1.0000 D271 0.5270(10) 0.5130(10) 0.0268(2) 0.035(2) Uiso 1.0000 D272 0.3940(10) 0.5780(10) 0.0060(2) 0.041(2) Uiso 1.0000 D280 0.6010(10) 0.0953(8) 0.3277(2) 0.019(2) Uiso 1.0000 D281 0.6060(10) 0.0564(8) 0.3683(2) 0.019(2) Uiso 1.0000 D282 0.4870(10) 0.0160(10) 0.3479(2) 0.031(2) Uiso 1.0000 D310 0.3560(10) 0.3600(9) 0.0885(2) 0.027(2) Uiso 1.0000 D311 0.3210(10) 0.1789(9) 0.0851(2) 0.025(2) Uiso 1.0000 D320 0.1530(10) 0.8410(10) 0.2157(2) 0.030(2) Uiso 1.0000 D321 0.1840(10) 0.6810(10) 0.2114(2) 0.036(2) Uiso 1.0000 D330 0.3520(10) 0.3503(9) 0.3376(2) 0.027(2) Uiso 1.0000 D331 0.3240(10) 0.1744(9) 0.3355(2) 0.017(2) Uiso 1.0000 D340 0.6550(10) 0.8340(10) 0.0374(2) 0.028(2) Uiso 1.0000 D341 0.6760(10) 0.6677(9) 0.0399(2) 0.031(2) Uiso 1.0000 D3101 0.1290(10) 0.4650(10) 0.0398(3) 0.040(2) Uiso 1.0000 D3102 0.0020(10) 0.4300(10) 0.0277(2) 0.033(2) Uiso 1.0000 D3201 0.4940(10) 0.5730(10) 0.1532(2) 0.030(2) Uiso 1.0000 D3202 0.3660(10) 0.5420(10) 0.1672(2) 0.034(2) Uiso 1.0000 D3301 0.5070(10) 0.9110(10) 0.1558(2) 0.031(2) Uiso 1.0000 D3302 0.3910(10) 0.9339(9) 0.1713(2) 0.028(2) Uiso 1.0000 D3401 0.0070(10) 0.1010(10) 0.0330(2) 0.033(2) Uiso 1.0000 D3402 0.1310(10) 0.0690(10) 0.0438(3) 0.037(2) Uiso 1.0000 D3501 0.1230(10) 0.4240(10) 0.2936(3) 0.028(2) Uiso 1.0000 D3502 -0.0100(10) 0.3825(9) 0.2791(2) 0.023(2) Uiso 1.0000 D3601 1.0060(10) 0.8940(10) 0.0959(2) 0.029(2) Uiso 1.0000 D3602 0.8850(10) 0.9270(10) 0.0804(3) 0.041(2) Uiso 1.0000 D3701 0.8620(10) 0.5356(9) 0.0813(2) 0.023(2) Uiso 1.0000 D3702 0.9860(10) 0.5715(9) 0.0971(2) 0.028(2) Uiso 1.0000 D3801 0.0170(10) 0.0750(10) 0.2784(2) 0.036(2) Uiso 1.0000 D3802 0.1340(10) 0.0340(10) 0.2903(3) 0.034(2) Uiso 1.0000 _cod_database_code 2008885