#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200705.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_2200705 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first m488 _journal_page_last m490 _publ_section_title ; catena-Poly[[aqua(benzoato)(N,N'-dimethylformamide)calcium(II)]-\m-benzoato] ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _publ_author_name 'Yano, Shigenobu' 'Numata, Momoko' 'Kato, Masako' 'Motoo, Shiro' 'Nishimura, Toshio' _chemical_formula_moiety 'C17 H19 Ca N O6' _chemical_formula_sum 'C17 H19 Ca N O6' _chemical_formula_iupac '[Ca (C7 H5 O2)2 (C3 H7 N O) (H2 O)]' _chemical_formula_weight 373.42 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2+y,1/2-z -x,-y,-z 1/2+x,1/2-y,1/2+z _cell_length_a 10.8346(6) _cell_length_b 6.7519(3) _cell_length_c 24.3630(10) _cell_angle_alpha 90 _cell_angle_beta 101.781(2) _cell_angle_gamma 90 _cell_volume 1744.7(2) _cell_formula_units_Z 4 _cell_measurement_temperature 143.2 _exptl_crystal_density_diffrn 1.422 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Ca1 .83850(7) .14640(10) .24049(2) .0108(2) Uani d . 1.00 . . Ca O1 .9765(2) .3160(3) .32587(7) .0195(7) Uani d . 1.00 . . O O2 .9639(2) -.0103(3) .32757(8) .0220(8) Uani d . 1.00 . . O O3 .6704(2) -.0174(3) .29188(8) .0178(7) Uani d . 1.00 . . O O4 .6888(2) .3081(3) .28969(7) .0172(7) Uani d . 1.00 . . O O5 1.0314(2) .1238(3) .20991(7) .0203(7) Uani d . 1.00 . . O O6 .6676(2) .1483(3) .16009(6) .0191(6) Uani d . 1.00 . . O N1 1.2400(3) .1273(4) .20691(9) .0234(8) Uani d . 1.00 . . N C1 1.0629(3) .1560(5) .41211(10) .0150(8) Uani d . 1.00 . . C C2 1.1061(4) -.0208(5) .43910(10) .0270(10) Uani d . 1.00 . . C C3 1.1687(4) -.0177(5) .49560(10) .0310(10) Uani d . 1.00 . . C C4 1.1832(3) .1594(6) .52470(10) .0320(10) Uani d . 1.00 . . C C5 1.1396(4) .3348(6) .49790(10) .0280(10) Uani d . 1.00 . . C C6 1.0793(3) .3314(5) .44220(10) .0220(10) Uani d . 1.00 . . C C7 .9961(3) .1491(6) .35170(10) .0186(9) Uani d . 1.00 . . C C8 .5945(3) .1718(5) .36180(10) .0184(10) Uani d . 1.00 . . C C9 .5202(4) .0213(5) .37590(10) .0250(10) Uani d . 1.00 . . C C10 .4601(4) .0447(5) .42030(10) .0310(10) Uani d . 1.00 . . C C11 .4787(4) .2190(5) .45230(10) .0330(10) Uani d . 1.00 . . C C12 .5566(4) .3654(6) .44020(10) .0330(10) Uani d . 1.00 . . C C13 .6162(3) .3430(5) .39430(10) .0200(9) Uani d . 1.00 . . C C14 .6551(3) .1522(5) .31112(10) .0149(9) Uani d . 1.00 . . C C15 1.1439(3) .1456(5) .23220(10) .0197(10) Uani d . 1.00 . . C C16 1.3699(3) .1573(6) .23540(10) .0320(10) Uani d . 1.00 . . C C17 1.2185(4) .0760(5) .14730(10) .0430(10) Uani d . 1.00 . . C H2 1.0941 -.1426 .4192 .0291 Uiso calc . 1.00 . . H H3 1.1994 -.1391 .5135 .0392 Uiso calc . 1.00 . . H H4 1.2238 .1572 .5629 .0403 Uiso calc . 1.00 . . H H5 1.1514 .4542 .5185 .0356 Uiso calc . 1.00 . . H H6 1.0494 .4526 .4243 .0279 Uiso calc . 1.00 . . H H6O .6112 .2391 .1615 .0241 Uiso calc . 1.00 . . H H6O' .6224 .0568 .1611 .0241 Uiso calc . 1.00 . . H H9 .5102 -.0987 .3549 .0286 Uiso calc . 1.00 . . H H10 .4057 -.0564 .4291 .0384 Uiso calc . 1.00 . . H H11 .4363 .2347 .4825 .0396 Uiso calc . 1.00 . . H H12 .5728 .4792 .4632 .0342 Uiso calc . 1.00 . . H H13 .6689 .4436 .3854 .0237 Uiso calc . 1.00 . . H H15 1.1623 .1782 .2711 .0245 Uiso calc . 1.00 . . H H16A 1.4194 .0464 .2327 .0379 Uiso calc . 1.00 . . H H16B 1.4027 .2707 .2196 .0379 Uiso calc . 1.00 . . H H16C 1.3722 .1866 .2745 .0379 Uiso calc . 1.00 . . H H17A 1.2443 .1803 .1279 .0483 Uiso calc . 1.00 . . H H17B 1.1331 .0442 .1349 .0483 Uiso calc . 1.00 . . H H17C 1.2689 -.0406 .1441 .0483 Uiso calc . 1.00 . . 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 Ca1 .0109(4) .0077(3) .0146(3) .0006(5) .0044(3) -.0003(4) O1 .026(2) .012(2) .0190(10) .0010(10) .0010(10) -.0010(10) O2 .029(2) .0160(10) .0200(10) -.0050(10) .0020(10) -.0023(10) O3 .022(2) .0110(10) .0240(10) .0010(10) .0130(10) -.0060(10) O4 .020(2) .019(2) .0160(10) .0000(10) .0100(10) -.0002(9) O5 .0170(10) .0150(10) .0290(10) .0050(10) .0060(10) .0060(10) O6 .0190(10) .0100(10) .0274(10) -.0010(10) .0018(10) -.0030(10) N1 .016(2) .023(2) .0320(10) -.005(2) .0080(10) -.0100(10) C1 .017(2) .013(2) .0140(10) .002(2) .0000(10) .003(2) C2 .026(3) .035(3) .023(2) .010(2) .009(2) .004(2) C3 .032(3) .034(3) .027(2) .011(2) .006(2) .018(2) C4 .022(2) .054(3) .019(2) -.006(3) .001(2) -.006(2) C5 .025(2) .034(2) .024(2) -.004(3) .001(2) -.005(2) C6 .022(2) .023(2) .022(2) -.003(2) .005(2) .003(2) C7 .010(2) .028(2) .0200(10) .003(2) .0090(10) .003(2) C8 .018(2) .024(2) .0130(10) .000(2) .0020(10) .004(2) C9 .036(3) .026(2) .015(2) -.007(2) .010(2) -.0030(10) C10 .035(3) .031(2) .033(2) -.008(2) .019(2) .003(2) C11 .040(3) .045(3) .020(2) -.003(2) .020(2) .002(2) C12 .046(3) .038(2) .020(2) .004(3) .018(2) -.003(2) C13 .028(2) .014(2) .0180(10) -.005(2) .0040(10) .003(2) C14 .012(2) .014(2) .0190(10) .004(2) .0030(10) .003(2) C15 .025(2) .009(2) .027(2) .006(2) .010(2) .001(2) C16 .015(2) .027(2) .054(2) -.007(2) .005(2) -.007(2) C17 .039(3) .066(3) .027(2) .010(3) .016(2) -.002(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Ca1 O1 . . 2.570(2) yes Ca1 O2 . . 2.508(2) yes Ca1 O3 . . 2.654(3) yes Ca1 O3 . 2_655 2.398(2) yes Ca1 O4 . . 2.460(2) yes Ca1 O4 . 2_645 2.400(2) yes Ca1 O5 . . 2.363(3) yes Ca1 O6 . . 2.405(2) yes O1 C7 . . 1.287(4) no O2 C7 . . 1.241(4) no O3 C14 . . 1.261(4) no O4 C14 . . 1.262(4) no O5 C15 . . 1.237(4) no O6 H6O . . .871 no O6 H6O' . . .791 no N1 C15 . . 1.319(5) no N1 C16 . . 1.451(4) no N1 C17 . . 1.466(4) no C1 C2 . . 1.397(4) no C1 C6 . . 1.385(4) no C1 C7 . . 1.503(3) no C2 C3 . . 1.404(4) no C2 H2 . . .950 no C3 C4 . . 1.384(5) no C3 H3 . . .956 no C4 C5 . . 1.388(5) no C4 H4 . . .944 no C5 C6 . . 1.381(4) no C5 H5 . . .945 no C6 H6 . . .952 no C8 C9 . . 1.382(5) no C8 C13 . . 1.393(4) no C8 C14 . . 1.518(4) no C9 C10 . . 1.381(5) no C9 H9 . . .952 no C10 C11 . . 1.404(4) no C10 H10 . . .955 no C11 C12 . . 1.371(5) no C11 H11 . . .950 no C12 C13 . . 1.409(4) no C12 H12 . . .946 no C13 H13 . . .941 no C15 H15 . . .955 no C16 H16A . . .931 no C16 H16B . . .959 no C16 H16C . . .968 no C17 H17A . . .921 no C17 H17B . . .938 no C17 H17C . . .970 no