#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/23/2012383.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_2012383 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 1369 _journal_page_last 1370 _publ_section_title ; 4-Ammonio-2,2,6,6-t\'etram\'ethylpip\'eridinium chromate dihydrate ; _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _[local]_cod_cif_authors_sg_H-M 'C 2/c' loop_ _publ_author_name 'Chebbi, Hammouda' 'Driss, Ahmed' _chemical_formula_moiety 'C9 H22 N2 2+ , Cr O4 2- , 2H2 O' _chemical_formula_sum 'C9 H26 Cr N2 O6' _chemical_formula_iupac 'C9 H22 N2 2+ , Cr O4 2- , 2H2 O' _chemical_formula_weight 310.32 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' '-x, -y, -z' '-x, y, -z-1/2' '-x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -z-1/2' _cell_length_a 13.566(9) _cell_length_b 9.617(2) _cell_length_c 22.025(11) _cell_angle_alpha 90 _cell_angle_beta 101.73(4) _cell_angle_gamma 90 _cell_volume 2813(2) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.465 _diffrn_ambient_temperature 293(2) 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 Cr .31062(3) .54178(4) .122497(19) .02853(16) Uani d . 1 . . Cr O1 .3168(2) .6051(3) .05463(10) .0557(7) Uani d . 1 . . O O2 .4179(3) .4720(4) .15596(16) .1002(14) Uani d . 1 . . O O3 .2199(3) .4295(3) .11497(13) .0779(10) Uani d . 1 . . O O4 .2910(2) .6721(3) .16653(13) .0545(7) Uani d . 1 . . O N1 .25733(16) .9187(2) .07077(10) .0224(4) Uani d . 1 . . N N2 .3267(2) 1.1256(3) .24467(12) .0357(6) Uani d . 1 . . N C1 .1156(2) 1.0927(3) .06007(14) .0367(7) Uani d . 1 . . C H11 .1107 1.0768 .0165 .050 Uiso calc R 1 . . H H12 .1546 1.1750 .0723 .050 Uiso calc R 1 . . H H13 .0493 1.1045 .0684 .050 Uiso calc R 1 . . H C2 .35561(18) 1.0008(3) .08380(11) .0234(5) Uani d . 1 . . C C3 .38135(18) 1.0330(3) .15337(11) .0262(5) Uani d . 1 . . C H31 .4002 .9474 .1760 .050 Uiso calc R 1 . . H H32 .4389 1.0950 .1618 .050 Uiso calc R 1 . . H C4 .29413(19) 1.0997(3) .17662(11) .0266(5) Uani d . 1 . . C H4 .2758 1.1879 .1549 .050 Uiso calc R 1 . . H C5 .2036(2) 1.0020(3) .16538(12) .0274(5) Uani d . 1 . . C H51 .1491 1.0448 .1811 .050 Uiso calc R 1 . . H H52 .2217 .9164 .1882 .050 Uiso calc R 1 . . H C6 .16692(18) .9676(3) .09681(12) .0240(5) Uani d . 1 . . C C7 .0937(2) .8452(3) .08804(14) .0331(6) Uani d . 1 . . C H71 .0352 .8691 .1041 .050 Uiso calc R 1 . . H H72 .1259 .7656 .1098 .050 Uiso calc R 1 . . H H73 .0739 .8239 .0447 .050 Uiso calc R 1 . . H C8 .4350(2) .9062(3) .06596(15) .0369(7) Uani d . 1 . . C H81 .4995 .9511 .0758 .050 Uiso calc R 1 . . H H82 .4181 .8875 .0223 .050 Uiso calc R 1 . . H H83 .4376 .8204 .0885 .050 Uiso calc R 1 . . H C9 .3464(2) 1.1318(3) .04422(13) .0349(6) Uani d . 1 . . C H91 .4121 1.1706 .0458 .050 Uiso calc R 1 . . H H92 .3050 1.1984 .0598 .050 Uiso calc R 1 . . H H93 .3164 1.1089 .0021 .050 Uiso calc R 1 . . H O5 .5000 .3046(4) .2500 .0405(8) Uani d S 1 . . O O6 .5000 .6913(5) .2500 .0648(12) Uani d S 1 . . O O7 .1342(3) .3619(4) .20900(16) .0817(11) Uani d . 1 . . O H1N1 .270(2) .839(3) .0830(12) .015(6) Uiso d . 1 . . H H2N1 .241(3) .916(4) .0297(18) .048(10) Uiso d . 1 . . H H1N2 .370(3) 1.184(4) .2506(16) .038(9) Uiso d . 1 . . H H2N2 .280(3) 1.158(5) .2639(19) .066(13) Uiso d . 1 . . H H3N2 .349(3) 1.047(5) .2596(19) .055(12) Uiso d . 1 . . H HO5 .519(3) .346(4) .2744(17) .049(12) Uiso d . 1 . . H HO6 .523(4) .642(5) .273(2) .086(18) Uiso d . 1 . . H H1O7 .089(3) .323(5) .208(2) .053(14) Uiso d . 1 . . H H2O7 .144(4) .377(5) .170(2) .085(16) Uiso 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 Cr .0380(3) .0252(2) .0227(2) .00546(18) .00688(17) .00261(17) O1 .0771(17) .0600(16) .0255(11) -.0299(14) .0000(11) .0087(11) O2 .095(3) .140(3) .071(2) .084(3) .0297(18) .047(2) O3 .123(3) .0606(17) .0565(17) -.0537(18) .0327(17) -.0128(14) O4 .0642(16) .0407(13) .0648(16) -.0044(11) .0276(13) -.0210(12) N1 .0239(10) .0184(10) .0236(11) -.0021(8) .0018(8) .0001(8) N2 .0394(14) .0391(15) .0286(13) -.0068(13) .0067(11) -.0128(11) C1 .0323(14) .0315(14) .0418(16) .0078(12) -.0026(12) .0043(13) C2 .0242(12) .0238(12) .0226(12) -.0034(9) .0053(9) -.0008(9) C3 .0239(12) .0295(13) .0242(12) -.0007(10) .0023(10) -.0004(10) C4 .0302(13) .0246(12) .0236(12) -.0013(10) .0022(10) -.0045(10) C5 .0265(12) .0279(12) .0284(13) -.0021(10) .0068(10) -.0028(10) C6 .0203(11) .0233(12) .0280(12) .0000(9) .0037(9) -.0009(10) C7 .0261(13) .0336(14) .0390(15) -.0077(11) .0051(11) -.0029(12) C8 .0316(14) .0394(16) .0429(16) -.0031(12) .0150(12) -.0121(13) C9 .0426(16) .0315(14) .0298(14) -.0105(12) .0052(12) .0062(11) O5 .0495(19) .0297(16) .0365(18) .000 -.0052(15) .000 O6 .058(2) .065(3) .060(3) .000 -.016(2) .000 O7 .099(3) .097(3) .056(2) -.034(2) .0333(19) -.0314(18) 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 Cr O3 . 1.620(3) n Cr O1 . 1.632(2) n Cr O2 . 1.635(3) n Cr O4 . 1.640(2) n N1 C2 . 1.526(3) y N1 C6 . 1.530(3) y N1 H1N1 . .82(3) n N1 H2N1 . .89(4) n N2 C4 . 1.495(3) y N2 H1N2 . .80(4) n N2 H2N2 . .89(5) n N2 H3N2 . .86(4) n C1 C6 . 1.536(4) y C1 H11 . .9600 n C1 H12 . .9600 n C1 H13 . .9600 n C2 C8 . 1.521(4) y C2 C9 . 1.522(4) y C2 C3 . 1.532(3) n C3 C4 . 1.523(4) y C3 H31 . .9700 n C3 H32 . .9700 n C4 C5 . 1.527(4) y C4 H4 . .9800 n C5 C6 . 1.527(4) y C5 H51 . .9700 n C5 H52 . .9700 n C6 C7 . 1.527(3) y C7 H71 . .9600 n C7 H72 . .9600 n C7 H73 . .9600 n C8 H81 . .9600 n C8 H82 . .9600 n C8 H83 . .9600 n C9 H91 . .9600 n C9 H92 . .9600 n C9 H93 . .9600 n O5 HO5 . .68(3) n O6 HO6 . .72(5) n O7 H1O7 . .72(4) n O7 H2O7 . .92(5) n _cod_database_code 2012383