#------------------------------------------------------------------------------ #$Date: 2011-01-02 22:00:31 +0200 (Sun, 02 Jan 2011) $ #$Revision: 5310 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2222719.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_2222719 loop_ _publ_author_name 'Vilela, S\'ergio M. F.' 'Almeida Paz, Filipe A.' 'Tom\'e, Jo\~ao P. C.' 'de Zea Bermudez, Ver\'onica' 'Cavaleiro, Jos\'e A. S.' 'Rocha, Jo\~ao' _publ_section_title ; Glycine methyl ester hydrochloride ; _journal_coeditor_code HG2539 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1970 _journal_volume 65 _journal_year 2009 _chemical_formula_iupac 'C3 H8 N O2 +, Cl -' _chemical_formula_moiety 'C3 H8 N O2 +, Cl -' _chemical_formula_sum 'C3 H8 Cl N O2' _chemical_formula_weight 125.55 _chemical_name_common 'Glycine methyl ester hydrochloride' _chemical_name_systematic ; (methoxycarbonylmethyl)ammonium chloride ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 90.00 _cell_angle_beta 99.730(9) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 8.352(2) _cell_length_b 12.505(3) _cell_length_c 5.6369(14) _cell_measurement_reflns_used 793 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 24.77 _cell_measurement_theta_min 2.96 _cell_volume 580.3(2) _computing_cell_refinement 'SAINT-Plus (Bruker, 2005)' _computing_data_collection 'APEX2 (Bruker, 2006)' _computing_data_reduction 'SAINT-Plus (Bruker, 2005)' _computing_molecular_graphics 'DIAMOND (Brandenburg, 2009)' _computing_publication_material 'SHELXTL (Sheldrick, 2008)' _computing_structure_refinement 'SHELXTL (Sheldrick, 2008)' _computing_structure_solution 'SHELXTL (Sheldrick, 2008)' _diffrn_ambient_temperature 150(2) _diffrn_measured_fraction_theta_full 0.983 _diffrn_measured_fraction_theta_max 0.983 _diffrn_measurement_device_type 'Bruker X8 Kappa CCD APEXII' _diffrn_measurement_method \f _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0696 _diffrn_reflns_av_sigmaI/netI 0.1100 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_number 5189 _diffrn_reflns_theta_full 29.13 _diffrn_reflns_theta_max 29.13 _diffrn_reflns_theta_min 4.01 _exptl_absorpt_coefficient_mu 0.553 _exptl_absorpt_correction_T_max 0.9890 _exptl_absorpt_correction_T_min 0.9571 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SADABS; Sheldrick, 1997)' _exptl_crystal_colour Colourless _exptl_crystal_density_diffrn 1.437 _exptl_crystal_density_method 'not measured' _exptl_crystal_description Needle _exptl_crystal_F_000 264 _exptl_crystal_size_max 0.08 _exptl_crystal_size_mid 0.02 _exptl_crystal_size_min 0.02 _refine_diff_density_max 1.050 _refine_diff_density_min -0.549 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.084 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 66 _refine_ls_number_reflns 1539 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.084 _refine_ls_R_factor_all 0.1338 _refine_ls_R_factor_gt 0.0692 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0649P)^2^+1.246P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1610 _refine_ls_wR_factor_ref 0.1837 _reflns_number_gt 923 _reflns_number_total 1539 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file hg2539.cif _[local]_cod_data_source_block I _[local]_cod_cif_authors_sg_H-M 'P 21/c' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. '_exptl_absorpt_correction_type' value 'Multi-scan' changed to 'multi-scan' 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 ; _cod_database_code 2222719 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_type_symbol _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 Cl Cl1 0.47434(13) 0.11638(8) 0.24634(19) 0.0210(3) Uani d . 1 . . C C1 0.7947(5) 0.0942(3) 0.8596(8) 0.0200(10) Uani d . 1 . . H H1D 0.7834 0.0155 0.8502 0.024 Uiso calc R 1 . . H H1E 0.8397 0.1135 1.0280 0.024 Uiso calc R 1 . . C C2 0.9087(5) 0.1308(3) 0.6967(8) 0.0190(9) Uani d . 1 . . C C3 1.1805(6) 0.1209(5) 0.6290(10) 0.0348(12) Uani d . 1 . . H H3A 1.1348 0.1161 0.4573 0.052 Uiso calc R 1 . . H H3B 1.2733 0.0723 0.6660 0.052 Uiso calc R 1 . . H H3C 1.2163 0.1944 0.6682 0.052 Uiso calc R 1 . . N N1 0.6341(4) 0.1443(3) 0.7897(6) 0.0178(8) Uani d . 1 . . H H1A 0.6452 0.2167 0.7915 0.027 Uiso calc R 1 . . H H1B 0.5683 0.1246 0.8954 0.027 Uiso calc R 1 . . H H1C 0.5895 0.1225 0.6390 0.027 Uiso calc R 1 . . O O1 1.0566(4) 0.0911(3) 0.7714(6) 0.0295(8) Uani d . 1 . . O O2 0.8701(4) 0.1866(3) 0.5246(6) 0.0251(8) Uani d . 1 . . 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 Cl1 0.0258(6) 0.0195(5) 0.0182(6) -0.0065(5) 0.0049(4) -0.0014(5) C1 0.016(2) 0.014(2) 0.030(3) -0.0018(17) 0.0031(17) 0.0025(17) C2 0.021(2) 0.0111(19) 0.026(3) -0.0028(16) 0.0058(17) -0.0028(18) C3 0.020(2) 0.040(3) 0.047(3) 0.000(2) 0.013(2) 0.003(3) N1 0.0204(19) 0.0166(18) 0.017(2) 0.0018(14) 0.0050(14) -0.0001(14) O1 0.0223(18) 0.0313(18) 0.036(2) 0.0042(15) 0.0086(14) 0.0102(16) O2 0.0268(18) 0.0239(17) 0.0253(19) 0.0024(14) 0.0065(14) 0.0065(14) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag N1 C1 C2 . . 110.5(4) no N1 C1 H1D . . 109.6 no C2 C1 H1D . . 109.6 no N1 C1 H1E . . 109.6 no C2 C1 H1E . . 109.6 no H1D C1 H1E . . 108.1 no O2 C2 O1 . . 125.7(4) no O2 C2 C1 . . 124.2(4) no O1 C2 C1 . . 110.1(4) no O1 C3 H3A . . 109.5 no O1 C3 H3B . . 109.5 no H3A C3 H3B . . 109.5 no O1 C3 H3C . . 109.5 no H3A C3 H3C . . 109.5 no H3B C3 H3C . . 109.5 no C1 N1 H1A . . 109.5 no C1 N1 H1B . . 109.5 no H1A N1 H1B . . 109.5 no C1 N1 H1C . . 109.5 no H1A N1 H1C . . 109.5 no H1B N1 H1C . . 109.5 no C2 O1 C3 . . 115.9(4) no 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 C1 N1 . 1.472(5) no C1 C2 . 1.502(6) no C1 H1D . 0.9900 no C1 H1E . 0.9900 no C2 O2 . 1.194(5) no C2 O1 . 1.332(5) no C3 O1 . 1.461(5) no C3 H3A . 0.9800 no C3 H3B . 0.9800 no C3 H3C . 0.9800 no N1 H1A . 0.9100 no N1 H1B . 0.9100 no N1 H1C . 0.9100 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 N1 H1A Cl1 4_566 0.91 2.52 3.269(4) 140.3 N1 H1B Cl1 1_556 0.91 2.25 3.112(4) 157.9 N1 H1C Cl1 . 0.91 2.26 3.147(4) 164.5 C1 H1D Cl1 3_656 0.99 2.69 3.448(4) 133 C1 H1E O2 4_566 0.99 2.51 2.928(4) 105 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag N1 C1 C2 O2 . . . . -5.0(6) no N1 C1 C2 O1 . . . . 175.7(3) no O2 C2 O1 C3 . . . . 0.9(7) no C1 C2 O1 C3 . . . . -179.7(4) no