#------------------------------------------------------------------------------ #$Date: 2025-08-19 11:01:59 +0100 (Tue, 19 Aug 2025) $ #$Revision: 301802 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/19/2101955.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_2101955 loop_ _publ_author_name 'Benabicha, Farid' 'Pichon-Pesme, Virginie' 'Jelsch, Christian' 'Lecomte, Claude' 'Khmou, Ahmed' _publ_section_title ; Experimental charge density and electrostatic potential of glycyl-L-threonine dihydrate ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 155 _journal_page_last 165 _journal_paper_doi 10.1107/S0108768199014251 _journal_volume 56 _journal_year 2000 _chemical_formula_moiety 'C6 H12 N2 O4, 2(H2 O)' _chemical_formula_sum 'C6 H16 N2 O6' _chemical_formula_weight 212.21 _chemical_name_common 'Glycyl-L-Threonine Dihydrate' _chemical_name_systematic ; Glycyl-L-Threonine Dihydrate ; _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' _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 9.572(3) _cell_length_b 10.039(3) _cell_length_c 10.548(3) _cell_measurement_reflns_used 25 _cell_measurement_temperature 110(5) _cell_measurement_theta_max 20 _cell_measurement_theta_min 11 _cell_volume 1013.6(5) _computing_cell_refinement 'CAD4 Software (Enraf-Nonius, 1989)' _computing_data_collection 'CAD4 Software (Enraf-Nonius, 1989)' _computing_data_reduction 'DREAR (Blessing, 1987, 1989)' _computing_molecular_graphics 'ORTEP (Johnson, 1970)' _computing_structure_refinement 'MOLLY (Hansen & Coppens, 1978)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 110(5) _diffrn_measured_fraction_theta_full .763 _diffrn_measured_fraction_theta_max .763 _diffrn_measurement_device_type 'ENRAF-NONIUS CAD4 ' _diffrn_measurement_method \w/2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .71068 _diffrn_reflns_av_R_equivalents .0233 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 15903 _diffrn_reflns_theta_full 54.91 _diffrn_reflns_theta_max 54.91 _diffrn_reflns_theta_min 2.80 _diffrn_standards_decay_% 3 _diffrn_standards_interval_time 120 _diffrn_standards_number 4 _exptl_absorpt_coefficient_mu .124 _exptl_absorpt_correction_type none _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.390 _exptl_crystal_density_meas ? _exptl_crystal_density_method . _exptl_crystal_description 'rectangular prism' _exptl_crystal_F_000 456 _exptl_crystal_size_max .30 _exptl_crystal_size_mid .30 _exptl_crystal_size_min .15 _refine_diff_density_max .10 _refine_diff_density_min -.10 _refine_ls_extinction_method none _refine_ls_hydrogen_treatment refU _refine_ls_matrix_type full _refine_ls_number_parameters 405 _refine_ls_number_reflns 3978 _refine_ls_number_restraints 0 _refine_ls_R_factor_gt .0247 _refine_ls_shift/su_max .05 _refine_ls_structure_factor_coef F _refine_ls_weighting_details w=1/[\s^2^(F~o~^2^)] _refine_ls_weighting_scheme calc _reflns_number_gt 3978 _reflns_number_total 5417 _reflns_threshold_expression I>3\s(I) _cod_data_source_file an0564.cif _cod_data_source_block 1 _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_absorpt_correction_type' value 'None' changed to 'none' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius The following automatic conversions were performed: '_exptl_absorpt_correction_type' value 'None' changed to 'none' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_original_cell_volume 1013.7(5) _cod_database_code 2101955 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x+1/2, -y, z+1/2' 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 C1A .0102(2) .0104(2) .0163(3) -.00140(10) -.0026(2) .0020(2) C1 .0079(2) .00990(10) .0116(2) .0002(2) -.00040(10) .00090(10) C2A .0088(2) .0103(2) .0123(2) -.0006(2) .0000(2) .0012(2) C2B .0153(2) .0151(2) .0116(2) -.0029(2) .0019(2) .0007(2) C2G .0178(3) .0326(4) .0216(3) .0010(3) .0066(3) -.0082(3) C2 .0093(2) .0097(2) .0131(2) -.00040(10) -.0012(2) .00080(10) O1 .0088(2) .0149(2) .0223(3) -.0016(2) -.0025(2) .0055(2) O2G .0157(2) .0144(2) .0147(2) .0011(2) -.0030(2) -.0019(2) O21 .01150(10) .0136(2) .0155(2) -.00020(10) .0024(2) -.00080(10) O22 .0145(2) .0095(2) .0260(2) -.0004(2) .0009(3) .0040(2) N1 .0112(2) .0119(2) .0143(2) .0001(2) -.0011(2) .0028(2) N2 .0083(2) .0099(2) .0153(2) .0001(2) -.0010(2) .0027(2) OW1 .0157(2) .0179(2) .0162(2) .0026(2) .0003(2) -.0023(2) OW2 .0422(4) .0389(4) .0202(3) -.0268(4) .0134(3) -.0091(3) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_type_symbol C1A .11292(5) -.38015(5) .53973(5) .0123(2) Uani C C1 .17857(5) -.24934(5) .49970(4) .0098(2) Uani C C2A .13187(5) -.04093(5) .38561(4) .0105(2) Uani C C2B .11723(6) -.04410(6) .24045(5) .0140(2) Uani C C2G .21530(7) -.14443(7) .18052(6) .0240(3) Uani C C2 .04583(5) .07540(5) .43915(5) .0107(2) Uani C O1 .30234(4) -.22458(4) .52137(4) .0153(2) Uani O O2G -.02571(4) -.07192(4) .21065(4) .0149(2) Uani O O21 -.05779(4) .04844(4) .50909(3) .0135(2) Uani O O22 .08373(4) .18971(4) .40860(4) .0167(2) Uani O N1 .20802(5) -.45253(4) .62489(4) .0124(2) Uani N N2 .09031(4) -.16725(4) .43985(4) .0112(2) Uani N OW1 -.16550(4) .23049(4) .67630(4) .0166(2) Uani O OW2 .04059(6) .39211(5) .76544(5) .0338(4) Uani O HN11 .29923 -.48326 .58126 .017(3) Uiso H HN12 .14652 -.51721 .67651 .019(3) Uiso H HN13 .23880 -.39164 .69861 .017(3) Uiso H H2A .23901 -.01902 .41133 .015(2) Uiso H H2G1 .19334 -.24265 .22270 .033(3) Uiso H H2G2 .32464 -.12909 .20171 .033(3) Uiso H H2G3 .19853 -.13968 .07895 .033(3) Uiso H H1A1 .09721 -.44392 .45777 .016(2) Uiso H H1A2 .01796 -.34659 .58629 .017(2) Uiso H HN2 -.01183 -.19992 .44081 .015(2) Uiso H H2B .14321 .05730 .21284 .019(3) Uiso H H2G -.04333 -.15493 .16731 .016(3) Uiso H HW11 -.12677 .18846 .60235 .023(2) Uiso H HW12 -.24300 .27697 .63945 .028(2) Uiso H HW21 -.03766 .34145 .73715 .041(3) Uiso H HW22 .02516 .43039 .84732 .033(3) Uiso H loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C .0020 .0020 'Clementi & Raimondi (1963)' O O .0080 .0060 'Clementi & Raimondi (1963)' N N .0040 .0030 'Clementi & Raimondi (1963)' H H .0000 .0000 'Clementi & Raimondi (1963)' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag N1 C1A C1 109.97(4) yes O1 C1 N2 124.77(4) yes O1 C1 C1A 121.46(4) yes N2 C1 C1A 113.78(4) yes N2 C2A C2 111.92(4) yes N2 C2A C2B 110.52(4) yes C2 C2A C2B 109.44(4) yes O2G C2B C2G 111.77(4) yes O2G C2B C2A 108.05(4) yes C2G C2B C2A 111.89(5) yes O22 C2 O21 125.17(5) yes O22 C2 C2A 116.67(4) yes O21 C2 C2A 118.15(4) yes C1 N2 C2A 123.55(4) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag C1A N1 1.4709(6) yes C1A C1 1.5159(7) yes C1 O1 1.2319(6) yes C1 N2 1.3385(6) yes C2A N2 1.4470(6) yes C2A C2 1.5366(7) yes C2A C2B 1.5381(7) yes C2B O2G 1.4314(6) yes C2B C2G 1.5151(8) yes C2 O22 1.2459(6) yes C2 O21 1.2655(6) yes loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA N1 HN11 O21 2_546 1.0338(7) 1.7915(4) 2.8195(6) 172.20(3) N1 HN12 OW2 1_545 1.0321(6) 1.6544(5) 2.6832(6) 174.39(3) N1 HN13 OW1 3_546 1.0325(7) 1.9331(4) 2.8178(6) 141.85(3) N2 HN2 O1 2_446 1.0312(6) 1.9742(3) 2.9907(5) 168.03(2) O2G H2G O22 3_545 .9662(8) 1.7954(4) 2.7600(5) 177.17(4) OW1 HW11 O21 . .9591(7) 1.8384(4) 2.7413(5) 155.29(3) OW1 HW12 O22 2_456 .9613(7) 1.7662(4) 2.6843(6) 159.25(2) OW2 HW21 OW1 . .9537(8) 1.7749(4) 2.7219(7) 171.79(4) OW2 HW22 O21 3_556 .9568(8) 1.9489(4) 2.8544(6) 157.09(3) loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag N1 C1A C1 O1 11.01(6) yes N1 C1A C1 N2 -169.30(4) yes N2 C2A C2B O2G 59.23(5) yes C2 C2A C2B O2G -64.45(4) ? N2 C2A C2B C2G -64.23(5) yes C2 C2A C2B C2G 172.08(4) ? N2 C2A C2 O22 172.52(4) yes C2B C2A C2 O22 -64.61(6) ? N2 C2A C2 O21 -8.15(6) yes C2B C2A C2 O21 114.72(5) ? O1 C1 N2 C2A 3.95(9) ? C1A C1 N2 C2A -175.72(5) yes C2 C2A N2 C1 -123.48(5) yes C2B C2A N2 C1 114.26(5) yes loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139063379