#------------------------------------------------------------------------------ #$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2010541.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_2010541 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 110 _journal_page_last 112 _publ_section_title ; Ammonium hydrogen squarate--water (3/2) ; _space_group_IT_number 13 _symmetry_space_group_name_Hall '-P 2yc' _symmetry_space_group_name_H-M 'P 1 2/c 1' _[local]_cod_cif_authors_sg_H-M 'P 2/c' loop_ _publ_author_name 'Kolev, Tsonko' 'Glavcheva, Zornitza' 'Petrova, Rosica' 'Angelova, Olyana' _chemical_formula_moiety 'H4 N 1+,C4 H O4 1-,2/3H2 O' _chemical_formula_sum 'C4 H6.33 N O4.67' _chemical_formula_weight 143.10 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' '-x, -y, -z' '-x, y, -z-1/2' _cell_length_a 10.031(3) _cell_length_b 8.2799(17) _cell_length_c 10.968(2) _cell_angle_alpha 90.000 _cell_angle_beta 99.274(2) _cell_angle_gamma 90.000 _cell_volume 899.02(16) _cell_formula_units_Z 6 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.586 _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 C12 -.00262(16) .43584(17) .18491(12) .0311(4) Uani d . 1 . . C C11 -.00284(17) .25896(18) .18118(12) .0330(4) Uani d . 1 . . C C21 .30642(17) .26129(18) -.00869(12) .0327(4) Uani d . 1 . . C C22 .32240(17) .43500(18) -.00426(12) .0330(4) Uani d . 1 . . C C23 .32758(16) .43854(18) .12603(11) .0318(4) Uani d . 1 . . C C24 .31840(17) .26017(18) .12985(12) .0325(4) Uani d . 1 . . C O11 -.00637(15) .15556(14) .10095(10) .0478(4) Uani d . 1 . . O O12 -.00473(13) .54942(14) .10518(9) .0400(3) Uani d . 1 . . O H1 -.014(8) .508(12) .023(7) .10(2) Uiso d P .50 . . H O21 .28971(14) .15910(13) -.09197(9) .0435(4) Uani d . 1 . . O O22 .32956(15) .54604(14) -.08491(9) .0468(4) Uani d . 1 . . O O23 .33528(14) .55179(14) .20507(8) .0429(4) Uani d . 1 . . O O24 .31969(14) .15811(14) .21039(9) .0452(4) Uani d . 1 . . O H2 .330(3) .498(5) -.181(3) .126(12) Uiso d . 1 . . H N1 .13389(18) .8576(2) .15585(13) .0420(4) Uani d . 1 . . N H11 .088(2) .954(3) .1419(19) .061(6) Uiso d . 1 . . H H12 .174(2) .850(2) .236(2) .052(6) Uiso d . 1 . . H H13 .201(3) .860(3) .098(2) .084(9) Uiso d . 1 . . H H14 .080(3) .774(3) .1339(18) .057(6) Uiso d . 1 . . H N2 .5000 .8703(3) .2500 .0416(5) Uani d S 1 . . N H21 .445(4) .980(6) .227(4) .060(13) Uiso d P .50 . . H H22 .532(5) .875(5) .334(4) .041(10) Uiso d P .50 . . H H23 .462(5) .776(6) .226(5) .070(16) Uiso d P .50 . . H H24 .566(6) .879(6) .200(5) .064(14) Uiso d P .50 . . H OW .34403(17) -.14189(17) .01083(11) .0499(4) Uani d . 1 . . O HW1 .337(3) -.214(3) -.038(2) .064(7) Uiso d . 1 . . H HW2 .325(3) -.059(3) -.035(2) .076(8) 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 C12 .0406(8) .0299(7) .0230(6) .0000(7) .0060(6) -.0011(5) C11 .0409(8) .0300(7) .0269(7) .0020(7) .0016(6) -.0001(5) C21 .0460(9) .0295(7) .0232(6) .0009(7) .0073(6) .0007(5) C22 .0488(9) .0283(7) .0227(6) .0000(7) .0085(6) -.0007(5) C23 .0433(8) .0312(7) .0217(6) -.0011(7) .0077(6) .0007(5) C24 .0430(8) .0308(7) .0241(6) .0006(7) .0069(6) -.0005(5) O11 .0710(9) .0358(7) .0340(6) .0057(6) .0004(6) -.0092(4) O12 .0658(8) .0312(6) .0234(5) -.0029(6) .0082(5) .0036(4) O21 .0720(9) .0318(6) .0268(5) -.0016(6) .0086(5) -.0041(4) O22 .0899(10) .0302(6) .0223(5) -.0058(6) .0156(6) .0010(4) O23 .0760(9) .0322(6) .0216(5) -.0053(6) .0113(5) -.0035(4) O24 .0730(9) .0344(7) .0294(6) .0028(6) .0115(6) .0083(4) N1 .0558(10) .0359(8) .0325(7) -.0021(8) .0013(7) -.0023(6) N2 .0492(13) .0432(13) .0327(11) .000 .0072(10) .000 OW .0795(11) .0350(7) .0335(6) .0008(7) .0038(6) -.0024(5) 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 C12 O12 . 1.2820(17) yes C12 C12 4_556 1.420(2) yes C12 C11 . 1.465(2) yes C11 O11 . 1.2241(17) yes C11 C11 4_556 1.501(3) yes C21 O21 . 1.2365(18) yes C21 C22 . 1.447(2) yes C21 C24 . 1.5048(17) yes C22 O22 . 1.2859(17) yes C22 C23 . 1.4217(17) yes C23 O23 . 1.2710(17) yes C23 C24 . 1.481(2) yes C24 O24 . 1.2210(17) yes O12 H1 . .96(8) no O22 H2 . 1.12(3) no N1 H11 . .92(2) no N1 H12 . .91(2) no N1 H13 . 1.00(3) no N1 H14 . .89(3) no N2 H21 . 1.07(5) no N2 H22 . .92(4) no N2 H23 . .89(5) no N2 H24 . .92(6) no OW HW1 . .79(3) no OW HW2 . .86(3) no