#------------------------------------------------------------------------------ #$Date: 2015-04-02 14:22:18 +0300 (Thu, 02 Apr 2015) $ #$Revision: 134621 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/10/16/2101609.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2101609 loop_ _publ_author_name 'Suresh, S.' 'Vijayan, M.' _publ_section_title ; X-ray studies on crystalline complexes involving amino acids and peptides. XXX. Structural invariance and optical resolution through interactions with an achiral molecule in the histidine complexes of glycolic acid ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 876 _journal_page_last 881 _journal_paper_doi 10.1107/S0108768196005368 _journal_volume 52 _journal_year 1996 _chemical_formula_moiety 'C6 H10 N3 O2 1+, C2 H3 O3 1-' _chemical_formula_sum 'C8 H13 N3 O5' _chemical_formula_weight 231.21 _space_group_IT_number 19 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _atom_type_scat_source IntTabC _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_formula_units_Z 4 _cell_length_a 5.0840(10) _cell_length_b 11.0120(10) _cell_length_c 17.899(3) _cell_measurement_temperature 295 _cell_volume 1002.1(3) _diffrn_measurement_device CAD-4 _diffrn_measurement_method \w/2\q _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 1432 _diffrn_reflns_theta_max 28 _diffrn_standards_decay_% 3.1 _diffrn_standards_interval_time 60 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.128 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.532 _exptl_crystal_density_meas 1.54(2) _exptl_crystal_density_method 'flotation in benzene and carbon tetrachloride' _exptl_crystal_description needle _exptl_crystal_size_max 0.58 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.13 _refine_diff_density_max 0.198 _refine_diff_density_min -0.194 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_obs 1.078 _refine_ls_hydrogen_treatment refall _refine_ls_number_parameters 197 _refine_ls_number_reflns 1432 _refine_ls_R_factor_obs 0.0313 _refine_ls_shift/esd_max 0.060 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_scheme ;w = 1/[\s^2^(F~o~^2^) + (0.0561P)^2^ + 0.1344P] where P = (F~o~^2^ + 2F~c~^2^)/3 ; _refine_ls_wR_factor_obs 0.0851 _reflns_number_observed 1358 _reflns_number_total 1432 _reflns_observed_criterion F>4\s(F) _[local]_cod_data_source_file li0226.cif _[local]_cod_data_source_block li0226b _cod_original_cell_volume 1002.2(3) _cod_database_code 2101609 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,-y,1/2+z -x,1/2+y,1/2-z 1/2+x,1/2-y,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv N1 .0045(3) .30580(10) .42210(10) .0250(10) O1 .3135(3) .1663(2) .33210(10) .0470(10) O2 .2438(3) .28990(10) .23570(10) .0340(10) C1 .1954(3) .2490(2) .29940(10) .0240(10) C2 -.0454(3) .30200(10) .33970(10) .0210(10) C3 -.1381(3) .4257(2) .31150(10) .0230(10) C4 .0463(3) .52820(10) .32570(10) .0210(10) N5 .0200(3) .60580(10) .38650(10) .0250(10) C6 .2068(4) .69000(10) .38260(10) .0280(10) N7 .3531(3) .67000(10) .32250(10) .0270(10) C8 .2557(3) .5694(2) .28640(10) .0240(10) O11 .5386(3) .41030(10) .47330(10) .0370(10) O12 .6590(3) .60150(10) .49740(10) .0370(10) O13 .1503(3) .41330(10) .56400(10) .0440(10) C11 .5176(4) .51000(10) .50750(10) .0250(10) C12 .2987(4) .5205(2) .56520(10) .0310(10) H1N1 .175(6) .342(3) .4317(15) .056(8) H2N1 -.113(5) .349(2) .4486(12) .036(6) H3N1 .008(5) .228(2) .4415(13) .044(6) HC2 -.178(5) .2464(19) .3338(11) .029(5) H1C3 -.159(5) .4123(19) .2580(11) .030(5) H2C3 -.300(6) .443(2) .3344(12) .041(6) HN5 -.117(6) .606(2) .4248(13) .050(7) HC6 .220(5) .752(2) .4188(12) .040(6) HN7 .503(6) .715(3) .3048(16) .059(8) HC8 .330(5) .540(2) .2411(11) .032(6) H1C12 .379(6) .535(2) .6120(13) .046(6) H2C12 .189(6) .595(2) .5539(12) .041(6) HO13 .043(7) .414(3) .6012(7) .065(9)