#------------------------------------------------------------------------------ #$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $ #$Revision: 176759 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/00/74/2007435.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_2007435 loop_ _publ_author_name 'Dobson, Allison J.' 'Gerkin, Roger E.' _publ_section_title ; DL-3-Aminoisobutyric Acid Monohydrate ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 972 _journal_page_last 974 _journal_paper_doi 10.1107/S0108270198001310 _journal_volume 54 _journal_year 1998 _chemical_formula_moiety 'C4 H9 N O2 .H2 O' _chemical_formula_sum 'C4 H11 N O3' _chemical_formula_weight 121.14 _chemical_name_common 'DL-3-aminoisobutyric acid monohydrate' _chemical_name_systematic ' ?' _space_group_IT_number 61 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_space_group_name_H-M 'P b c a' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 17.964(2) _cell_length_b 8.7160(10) _cell_length_c 8.1720(10) _cell_measurement_reflns_used 25 _cell_measurement_temperature 296 _cell_measurement_theta_max 16.2 _cell_measurement_theta_min 11.5 _cell_volume 1279.5(3) _computing_cell_refinement 'MSC/AFC Diffractometer Control Software' _computing_data_collection ; MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1988) ; _computing_data_reduction 'TEXSAN (Molecular Structure Corporation, 1995)' _computing_molecular_graphics 'ORTEPII (Johnson, 1976)' _computing_publication_material TEXSAN _computing_structure_refinement TEXSAN _computing_structure_solution 'SHELXS86 (Sheldrick, 1985)' _diffrn_ambient_temperature 296 _diffrn_measurement_device_type AFC5S _diffrn_measurement_method '\w-2\q scans ' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.031 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 3259 _diffrn_reflns_theta_max 27.56 _diffrn_reflns_theta_min 2.0 _diffrn_standards_decay_% ' +- 2.4 (average maximum relative intensity)' _diffrn_standards_interval_count 150 _diffrn_standards_number 6 _exptl_absorpt_coefficient_mu 0.106 _exptl_absorpt_correction_type none _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.258 _exptl_crystal_density_meas ? _exptl_crystal_description 'cut chunk' _exptl_crystal_F_000 528 _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.27 _exptl_crystal_size_min 0.23 _refine_diff_density_max 0.36 _refine_diff_density_min -0.27 _refine_ls_extinction_coef '5.4(8) \\times 10^-7^' _refine_ls_extinction_method 'Zachariasen (1963, 1968)' _refine_ls_goodness_of_fit_ref 1.87 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 118 _refine_ls_number_reflns 1482 _refine_ls_R_factor_gt 0.040 _refine_ls_shift/su_max '< 0.01' _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/ \s^2^(F^2^)' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref 0.056 _reflns_number_gt 902 _reflns_number_total 1482 _reflns_threshold_expression I>2\sI _cod_data_source_file fr1106.cif _cod_data_source_block 1 _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic' 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: '_atom_site_adp_type' tag value 'Uij' was replaced with 'Uani' value 8 times. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana The following automatic conversions were performed: '_exptl_crystal_density_meas' value 'none' was changed to '?' - the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas The following automatic conversions were performed: '_refine_ls_weighting_scheme' value '1/ \s^2^(F^2^)' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 1/ \s^2^(F^2^)'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_database_code 2007435 loop_ _symmetry_equiv_pos_as_xyz x,y,z '1/2+x,1/2-y, -z' ' -x,1/2+y,1/2-z' '1/2-x, -y,1/2+z' ' -x, -y, -z' '1/2-x,1/2+y, +z' ' +x,1/2-y,1/2+z' '1/2+x, +y,1/2-z' 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_calc_attached_atom O1 .59823(7) .54440(10) .62630(10) .0618(4) Uani ? ? O2 .55331(6) .32090(10) .54610(10) .0546(4) Uani ? ? O3 .59149(8) .4723(2) .9522(2) .0646(4) Uani ? ? N1 .56101(8) .6620(2) .2218(2) .0385(4) Uani ? ? C1 .59073(8) .4400(2) .5233(2) .0362(4) Uani ? ? C2 .63246(9) .4547(2) .3623(2) .0381(4) Uani ? ? C3 .63337(10) .6177(2) .2956(2) .0402(5) Uani ? ? C4 .71230(10) .3991(3) .3877(4) .0818(9) Uani ? ? H1N .5520(10) .598(2) .129(2) .086(6) Uiso ? ? H1O .5816(9) .377(2) .971(2) .073(7) Uiso ? ? H2N .5674(9) .774(2) .177(2) .091(6) Uiso ? ? H2 .6093(8) .389(2) .281(2) .043(4) Uiso ? ? H2O .5960(10) .496(2) .845(2) .096(7) Uiso ? ? H3A .6703(7) .631(2) .205(2) .045(4) Uiso ? ? H3N .5202(9) .657(2) .300(2) .072(6) Uiso ? ? H3B .6437(7) .6950(10) .387(2) .051(5) Uiso ? ? H4A .7128(10) .296(2) .433(2) .089(7) Uiso ? ? H4B .7430(10) .396(2) .277(3) .136(9) Uiso ? ? H4C .7390(10) .472(3) .464(3) .160(10) Uiso ? ? 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 O1 .1180(10) .0349(6) .0329(6) .0028(7) .0087(7) -.0060(5) O2 .0710(8) .0405(7) .0525(7) -.0099(6) .0235(6) -.0013(6) O3 .1140(10) .0459(8) .0337(7) -.0052(8) .0067(8) -.0026(6) N1 .0485(9) .0354(8) .0317(8) -.0002(7) .0034(7) .0023(7) C1 .0475(9) .0309(8) .0303(8) .0093(8) .0039(8) .0032(7) C2 .0464(10) .0367(9) .0313(8) .0018(8) .0028(8) .0013(8) C3 .0440(10) .0406(9) .0357(9) -.0081(8) .0051(9) .0039(8) C4 .0580(10) .096(2) .092(2) .0300(10) .0200(10) .039(2) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source H 0 0 'Stewart, Davidson & Simpson (1965)' C .003 .002 'Creagh & McAuley (1992)' N .006 .003 'Creagh & McAuley (1992)' O .011 .006 'Creagh & McAuley (1992)' 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 H1O O3 H2O 114.0(10) yes C3 N1 H1N 108.0(10) no C3 N1 H2N 106.7(9) no C3 N1 H3N 112.6(9) no H1N N1 H2N 106.0(10) no H1N N1 H3N 111.0(10) no H2N N1 H3N 110.0(10) no O1 C1 O2 124.30(10) yes O1 C1 C2 118.00(10) yes O2 C1 C2 117.60(10) yes C1 C2 C3 113.20(10) no C1 C2 C4 108.6(2) no C1 C2 H2 109.4(8) no C3 C2 C4 109.6(2) no C3 C2 H2 108.1(8) no C4 C2 H2 107.9(8) no N1 C3 C2 112.30(10) yes N1 C3 H3A 104.5(7) no N1 C3 H3B 106.5(8) no C2 C3 H3A 112.5(8) no C2 C3 H3B 111.0(8) no H3A C3 H3B 109.0(10) no C2 C4 H4A 110.0(10) no C2 C4 H4B 112.0(10) no C2 C4 H4C 109.0(10) no H4A C4 H4B 107.0(10) no H4A C4 H4C 110.0(10) no H4B C4 H4C 106.0(10) no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O1 C1 ? ? 1.247(2) yes O2 C1 ? ? 1.251(2) yes O3 H1O ? ? .86(2) no O3 H2O ? ? .90(2) no N1 C3 ? ? 1.484(2) yes N1 H1N ? ? .96(2) no N1 H2N ? ? 1.05(2) no N1 H3N ? ? .97(2) no C1 C2 ? ? 1.520(2) yes C2 C3 ? ? 1.522(2) yes C2 C4 ? ? 1.528(3) yes C2 H2 ? ? .980(10) no C3 H3A ? ? 1.000(10) no C3 H3B ? ? 1.020(10) no C4 H4A ? ? .97(2) no C4 H4B ? ? 1.06(2) no C4 H4C ? ? 1.01(2) no 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 _geom_hbond_publ_flag N1 H1N O3 1_554 0.96(2) 1.95(2) 2.809(2) 149(2) yes N1 H2N O1 7_564 1.05(2) 1.73(2) 2.758(2) 166.0(10) yes N1 H3N O2 5_666 0.97(2) 1.83(2) 2.799(2) 171.0(10) yes O3 H1O O2 7_555 0.86(2) 1.90(2) 2.755(2) 170(2) yes O3 H2O O1 ? 0.90(2) 1.84(2) 2.739(2) 175(2) yes