#------------------------------------------------------------------------------ #$Date: 2011-09-10 06:16:28 +0300 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$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.' 'Zea Bermudez, Ver\'onica de' '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_values 1715 2011-07-08 13:25:40Z adriana ; _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 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 _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_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 _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