#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2005216.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_2005216 _journal_name_full 'Acta Crystallographica' _journal_year 1996 _journal_volume C52 _journal_page_first 1896 _journal_page_last 1901 _publ_section_title ; Two Calcium Salts of o-Tolidine-6,6'-disulfonate ; _chemical_formula_iupac '[Ca (C14 H15 N2 O6 S2) (H2 O)6](C14 H15 N2 O6 S2), 6H2 O' _chemical_formula_moiety 'Ca 2+, 2C14 H15 N2 O6 S2 1-, 12H2 O' _chemical_formula_sum 'C28 H54 Ca N4 O24 S4' _chemical_formula_structural '[Ca(C14 H15 N2 O6 S2)(H2O)6](C14 H15 N2 O6 S2) .6H2O' _chemical_formula_weight 999.07 _symmetry_cell_setting triclinic loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x, -y, -z' _symmetry_space_group_name_H-M 'P -1' _cell_length_a 13.163(7) _cell_length_b 16.122(7) _cell_length_c 11.814(5) _cell_angle_alpha 93.23(4) _cell_angle_beta 112.97(4) _cell_angle_gamma 106.50(4) _cell_volume 2173(2) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.527 _cell_measurement_temperature 296 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Ca(1) .2645(1) .5185(1) .8869(1) .0275(5) S(1) .1931(2) .3010(1) .4853(2) .0296(6) S(2) .2538(2) .2950(1) .9181(2) .0267(6) S(3) .2060(2) -0.1584(1) .9584(2) .0297(6) S(4) .5004(2) .1248(1) 1.2041(2) .0252(6) O(1) .1808(5) .3687(4) .4090(5) .048(2) O(2) .2973(4) .3317(3) .6032(5) .039(2) O(3) .1852(5) .2211(3) .4136(5) .046(2) O(4) .2347(4) .3655(3) .8504(4) .036(2) O(5) .1647(4) .2596(3) .9618(4) .036(2) O(6) .3717(4) .3189(3) 1.0162(4) .039(2) O(7) .2318(4) -.0749(3) .9186(5) .038(2) O(8) .2085(5) -0.2292(3) .8801(5) .046(2) O(9) .0973(4) -0.1808(3) .9738(5) .043(2) O(10) .5737(4) .0955(3) 1.3090(4) .036(2) O(11) .4993(4) .0899(3) 1.0883(4) .039(2) O(12) .5281(4) .2191(3) 1.2250(5) .045(2) O(13) .3409(5) .6681(3) .8643(5) .051(2) O(14) .1278(5) .5904(4) .8969(5) .058(2) O(15) .4630(4) .5723(3) 1.0523(5) .043(2) O(16) .2297(5) .4814(4) 1.0629(5) .055(2) O(17) .3759(5) .4960(3) .7657(5) .043(2) O(18) .1074(5) .4743(4) .6835(5) .067(2) O(19) .5243(5) .3764(4) .3449(5) .058(2) O(20) .8801(5) .4798(4) .5956(6) .066(2) O(21) .9070(5) .4622(4) .8419(5) .058(2) O(22) .9770(5) .3289(4) .9295(7) .075(3) O(23) .2992(6) .3901(5) 1.2593(7) .094(3) O(24) .6215(6) .4064(5) .5992(6) .095(3) N(1) -0.2094(5) .3179(4) .4186(6) .044(2) N(2) .3714(5) .0295(4) .8330(5) .028(2) N(3) .4884(5) -0.2870(4) 1.2716(6) .039(2) N(4) .1305(5) .1868(4) 1.1694(5) .027(2) C(1) .0706(6) .2301(4) .6208(6) .023(2) C(2) -.0259(6) .2186(5) .6496(7) .030(2) C(3) -0.1193(6) .2456(5) .5841(7) .032(2) C(4) -0.1188(6) .2859(5) .4831(7) .030(2) C(5) -.0230(6) .3011(5) .4560(7) .030(2) C(6) .0706(6) .2746(4) .5239(6) .025(2) C(7) .1570(6) .1852(4) .6830(6) .023(2) C(8) .1477(6) .1100(4) .6095(7) .027(2) C(9) .2160(6) .0571(4) .6551(7) .027(2) C(10) .2989(6) .0836(4) .7779(7) .024(2) C(11) .3102(6) .1563(5) .8533(6) .022(2) C(12) .2390(6) .2067(4) .8076(6) .023(2) C(13) -0.2215(7) .2299(6) .6182(8) .050(3) C(14) .1988(7) -.0248(5) .5722(7) .046(3) C(15) .3541(6) -.0756(4) 1.2065(7) .022(2) C(16) .4381(6) -.0774(5) 1.3229(7) .029(2) C(17) .4849(6) -0.1447(5) 1.3471(6) .023(2) C(18) .4476(6) -0.2146(5) 1.2498(7) .026(2) C(19) .3648(6) -0.2144(4) 1.1333(6) .026(2) C(20) .3185(6) -0.1473(5) 1.1116(6) .024(2) C(21) .3004(6) -.0045(4) 1.1941(6) .024(2) C(22) .1887(6) -.0255(5) 1.1898(7) .031(2) C(23) .1273(6) .0335(5) 1.1811(6) .027(2) C(24) .1850(6) .1190(5) 1.1732(6) .023(2) C(25) .2955(6) .1425(4) 1.1778(6) .022(2) C(26) .3545(6) .0833(4) 1.1903(6) .021(2) C(27) .5704(7) -0.1445(5) 1.4779(7) .042(3) C(28) .0087(7) .0069(5) 1.1807(8) .046(3) H(1) -0.0274 .19 .7183 .0323 H(2) -0.0217 .331 .3889 .0331 H(3) .0918 .0942 .523 .0318 H(4) .3675 .1722 .9371 .0265 H(5) -0.2242 .2835 .6496 .0542 H(6) -0.2925 .2003 .5444 .0542 H(7) -0.2146 .1926 .6786 .0542 H(8) .1484 -0.0283 .4881 .0555 H(9) .2716 -0.0278 .5781 .0555 H(10) .1631 -0.0763 .6006 .0555 H(11) .4648 -0.0292 1.3909 .0324 H(12) .3386 -0.2626 1.0682 .0294 H(13) .1511 -0.0844 1.1934 .0341 H(14) .3324 .2017 1.1748 .0246 H(15) .6353 -0.1557 1.4759 .0486 H(16) .5316 -0.1889 1.5124 .0486 H(17) .5941 -0.0886 1.5303 .0486 H(18) -0.0161 -0.0559 1.1802 .0576 H(19) .0125 .0367 1.2539 .0576 H(20) -0.0446 .0183 1.1086 .0576 H(21) -0.2181 .3189 .3391 .0472 H(22) -0.2913 .2725 .3848 .0472 H(23) .4445 .0655 .9092 .0328 H(24) .303 -0.0277 .8354 .0347 H(25) .3933 -0.0075 .7755 .0328 H(26) .5626 -0.2653 1.3425 .0429 H(27) .4591 -0.3349 1.1985 .0419 H(28) .0551 .1686 1.1142 .0279 H(29) .1661 .2311 1.1485 .0279 H(30) .3016 .7078 .8672 .0577 H(31) .3835 .6673 .9473 .033 H(32) .0991 .567 .8217 .033 H(33) .0623 .584 .9267 .0648 H(34) .1699 .5022 1.1076 .0656 H(35) .2721 .4568 1.1401 .0615 H(36) .3283 .4395 .6953 .0471 H(37) .418 .5414 .732 .0471 H(38) .5447 .3355 .3288 .0629 H(39) .5102 .3717 .4133 .0629 H(40) .8318 .4368 .5247 .0736 H(41) .3238 .4457 1.2496 .1014 H(42) .3845 .3919 1.2762 .1014 H(43) .5282 .4058 .5543 .1062 H(44) .6455 .3924 .6914 .1062