#------------------------------------------------------------------------------ #$Date: 2010-01-30 14:59:17 +0100 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2100161.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_2100161 _journal_name_full 'Acta Crystallographica, Section B' _journal_year 2005 _journal_volume 61 _journal_page_first 89 _journal_page_last 95 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'Vijayan, M' _chemical_name_common 'DL-arginine complex' _chemical_formula_moiety 'C6 H15 N4 O2, 0.5(C6 H8 O4), H2 O' _chemical_formula_sum 'C9 H21 N4 O5' _chemical_formula_weight 265.30 _symmetry_cell_setting Monoclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,1/2-z -x,-y,-z x,1/2-y,1/2+z _cell_length_a 13.825(4) _cell_length_b 5.0531(16) _cell_length_c 18.804(6) _cell_angle_alpha 90 _cell_angle_beta 102.900(6) _cell_angle_gamma 90 _cell_volume 1280.5(7) _cell_formula_units_Z 4 _cell_measurement_temperature 298(2) _exptl_crystal_density_diffrn 1.376 _diffrn_ambient_temperature 298(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 N1 0.62752(14) 0.6252(4) 0.51182(10) 0.0281(4) Uani d . 1 . . N O2 0.53502(11) 1.2185(3) 0.41877(8) 0.0346(4) Uani d . 1 . . O O1 0.47059(11) 0.8150(3) 0.41053(10) 0.0468(5) Uani d . 1 . . O C1 0.53967(15) 0.9713(4) 0.42921(10) 0.0253(4) Uani d . 1 . . C C2 0.64106(14) 0.8607(4) 0.46758(10) 0.0243(4) Uani d . 1 . . C C3 0.69967(16) 0.7768(4) 0.41130(11) 0.0278(5) Uani d . 1 . . C C4 0.73618(17) 1.0090(4) 0.37272(12) 0.0300(5) Uani d . 1 . . C C5 0.80091(17) 0.9200(5) 0.32166(12) 0.0322(5) Uani d . 1 . . C N6 0.74420(14) 0.7534(4) 0.26397(10) 0.0345(5) Uani d . 1 . . N C7 0.78389(15) 0.5899(4) 0.22320(11) 0.0298(5) Uani d . 1 . . C N8 0.87995(14) 0.5456(4) 0.23660(12) 0.0350(5) Uani d . 1 . . N N9 0.72569(17) 0.4649(5) 0.16773(12) 0.0453(6) Uani d . 1 . . N O11 0.95427(11) 0.1802(3) 0.14957(8) 0.0365(4) Uani d . 1 . . O O12 0.80437(11) 0.0837(4) 0.08604(10) 0.0509(5) Uani d . 1 . . O C13 0.89578(15) 0.0407(4) 0.10453(11) 0.0294(5) Uani d . 1 . . C C14 0.93856(18) -0.1875(5) 0.06947(13) 0.0348(5) Uani d . 1 . . C C15 1.01776(18) -0.1011(5) 0.02977(13) 0.0365(5) Uani d . 1 . . C O16 0.53048(13) 0.8619(4) 0.22510(11) 0.0437(4) Uani d . 1 . . O H1A 0.689(2) 0.569(5) 0.5375(14) 0.042(7) Uiso d . 1 . . H H1B 0.584(2) 0.671(5) 0.5432(14) 0.045(7) Uiso d . 1 . . H H1C 0.5970(17) 0.484(5) 0.4806(13) 0.035(6) Uiso d . 1 . . H H2 0.6770(15) 0.995(4) 0.5028(12) 0.025(5) Uiso d . 1 . . H H3A 0.6547(18) 0.658(5) 0.3759(13) 0.038(6) Uiso d . 1 . . H H3B 0.7588(18) 0.669(4) 0.4382(12) 0.034(6) Uiso d . 1 . . H H4A 0.6783(18) 1.109(5) 0.3454(12) 0.035(6) Uiso d . 1 . . H H4B 0.7750(19) 1.122(5) 0.4091(14) 0.045(7) Uiso d . 1 . . H H5A 0.8568(17) 0.816(4) 0.3486(12) 0.029(6) Uiso d . 1 . . H H5B 0.8256(18) 1.084(5) 0.2994(13) 0.039(6) Uiso d . 1 . . H H6 0.683(2) 0.782(5) 0.2507(13) 0.042(7) Uiso d . 1 . . H H8A 0.9202(19) 0.606(5) 0.2703(14) 0.037(7) Uiso d . 1 . . H H8B 0.905(2) 0.431(5) 0.2078(15) 0.050(8) Uiso d . 1 . . H H9A 0.751(2) 0.346(6) 0.1439(15) 0.048(8) Uiso d . 1 . . H H9B 0.662(2) 0.471(5) 0.1588(14) 0.048(8) Uiso d . 1 . . H H14A 0.964(2) -0.308(5) 0.1058(15) 0.048(7) Uiso d . 1 . . H H14B 0.8877(18) -0.285(5) 0.0373(13) 0.037(6) Uiso d . 1 . . H H15A 1.0758(19) -0.026(5) 0.0637(14) 0.044(7) Uiso d . 1 . . H H15B 1.0446(18) -0.262(5) 0.0072(13) 0.047(7) Uiso d . 1 . . H H16A 0.518(2) 1.015(7) 0.2352(18) 0.066(11) Uiso d . 1 . . H H16B 0.510(3) 0.847(7) 0.182(2) 0.076(11) 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 N1 0.0232(9) 0.0310(10) 0.0292(9) 0.0050(8) 0.0041(8) 0.0046(8) O2 0.0404(9) 0.0259(8) 0.0358(8) 0.0079(6) 0.0047(7) 0.0019(6) O1 0.0246(8) 0.0395(9) 0.0678(12) -0.0008(7) -0.0076(8) 0.0086(8) C1 0.0249(11) 0.0302(11) 0.0221(9) 0.0055(8) 0.0081(8) 0.0010(8) C2 0.0214(10) 0.0266(10) 0.0236(9) 0.0017(8) 0.0027(8) 0.0008(8) C3 0.0254(11) 0.0302(11) 0.0286(10) 0.0036(9) 0.0076(9) -0.0006(9) C4 0.0269(11) 0.0319(11) 0.0320(11) -0.0011(9) 0.0086(9) -0.0040(9) C5 0.0305(12) 0.0360(12) 0.0315(11) -0.0036(10) 0.0099(9) -0.0023(10) N6 0.0206(10) 0.0516(12) 0.0308(10) 0.0055(8) 0.0046(8) -0.0073(8) C7 0.0253(11) 0.0396(12) 0.0244(10) 0.0004(9) 0.0052(8) 0.0013(9) N8 0.0208(10) 0.0496(12) 0.0336(10) 0.0019(8) 0.0036(8) -0.0135(9) N9 0.0248(11) 0.0663(15) 0.0419(12) 0.0023(10) 0.0012(9) -0.0222(11) O11 0.0254(8) 0.0448(9) 0.0359(8) 0.0019(7) -0.0005(6) -0.0107(7) O12 0.0220(9) 0.0632(12) 0.0631(12) 0.0012(8) -0.0002(8) -0.0308(9) C13 0.0258(11) 0.0348(11) 0.0282(10) -0.0008(9) 0.0074(9) -0.0004(9) C14 0.0378(13) 0.0293(11) 0.0378(12) 0.0006(10) 0.0097(10) -0.0015(10) C15 0.0368(13) 0.0346(12) 0.0405(13) 0.0063(10) 0.0134(11) -0.0041(10) O16 0.0426(10) 0.0497(12) 0.0347(10) 0.0037(8) -0.0001(8) -0.0018(8) 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 N1 C2 . 1.487(3) ? N1 H1A . 0.92(3) ? N1 H1B . 0.96(3) ? N1 H1C . 0.96(3) ? O2 C1 . 1.264(2) ? O1 C1 . 1.229(3) ? C1 C2 . 1.532(3) ? C2 C3 . 1.529(3) ? C2 H2 . 1.00(2) ? C3 C4 . 1.524(3) ? C3 H3A . 1.00(2) ? C3 H3B . 1.02(2) ? C4 C5 . 1.519(3) ? C4 H4A . 0.99(2) ? C4 H4B . 0.96(3) ? C5 N6 . 1.456(3) ? C5 H5A . 0.98(2) ? C5 H5B . 1.02(3) ? N6 C7 . 1.326(3) ? N6 H6 . 0.83(3) ? C7 N8 . 1.315(3) ? C7 N9 . 1.326(3) ? N8 H8A . 0.81(3) ? N8 H8B . 0.91(3) ? N9 H9A . 0.87(3) ? N9 H9B . 0.87(3) ? O11 C13 . 1.250(3) ? O12 C13 . 1.253(3) ? C13 C14 . 1.513(3) ? C14 C15 . 1.521(3) ? C14 H14A . 0.92(3) ? C14 H14B . 0.96(2) ? C15 C15 3_755 1.514(5) ? C15 H15A . 0.98(3) ? C15 H15B . 1.02(3) ? O16 H16A . 0.83(3) ? O16 H16B . 0.81(4) ? _cod_database_code 2100161