#------------------------------------------------------------------------------ #$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $ #$Revision: 176768 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/10/58/2105842.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_2105842 loop_ _publ_author_name 'Kapustin, Eugene A.' 'Minkov, Vasily S.' 'Boldyreva, Elena V.' _publ_section_title ; Effect of pressure on methylated glycine derivatives: relative roles of hydrogen bonds and steric repulsion of methyl groups ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 517 _journal_page_last 532 _journal_paper_doi 10.1107/S205252061401035X _journal_volume 70 _journal_year 2014 _chemical_formula_moiety 'C3 H7 N O2' _chemical_formula_sum 'C3 H7 N O2' _chemical_formula_weight 89.10 _chemical_name_common N-methylglycine _chemical_name_systematic ; 2-(Methylamino)acetic acid ; _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_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 6.80762(14) _cell_length_b 7.91478(15) _cell_length_c 8.58490(17) _cell_measurement_reflns_used 11337 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 30.50 _cell_measurement_theta_min 3.50 _cell_volume 462.561(16) _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _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 0.0346 _diffrn_reflns_av_sigmaI/netI 0.0173 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 11337 _diffrn_reflns_theta_full 30.50 _diffrn_reflns_theta_max 30.50 _diffrn_reflns_theta_min 3.50 _exptl_absorpt_coefficient_mu 0.107 _exptl_absorpt_correction_T_max 0.9918 _exptl_absorpt_correction_T_min 0.9431 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'CrysAlis RED; Oxford Diffraction, 2008' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.279 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 192 _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.141 _refine_diff_density_min -0.213 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.2(13) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.071 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 76 _refine_ls_number_reflns 1412 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.071 _refine_ls_R_factor_all 0.0388 _refine_ls_R_factor_gt 0.0356 _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^)+(0.0610P)^2^+0.0094P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0921 _refine_ls_wR_factor_ref 0.0953 _reflns_number_gt 1308 _reflns_number_total 1412 _reflns_threshold_expression >2sigma(I) _cod_data_source_file xk5018sup1.cif _cod_data_source_block Sarcosine-1atm _cod_database_code 2105842 _cod_database_fobs_code 2105842 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -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_occupancy _atom_site_symmetry_multiplicity O O1 0.71439(13) 0.31989(10) 0.82901(10) 0.0407(2) Uani d 1 1 N N1 0.48884(13) 0.56261(11) 0.51919(10) 0.02923(19) Uani d 1 1 H H1N 0.590(2) 0.6021(19) 0.4639(17) 0.035 Uiso d 1 1 H H2N 0.447(2) 0.6385(19) 0.5842(17) 0.029 Uiso d 1 1 O O2 0.72863(17) 0.59259(11) 0.76428(12) 0.0525(3) Uani d 1 1 C C1 0.67306(15) 0.44560(13) 0.74393(12) 0.0314(2) Uani d 1 1 C C2 0.54434(17) 0.40688(12) 0.60350(12) 0.0316(2) Uani d 1 1 H H2 0.425(2) 0.353(2) 0.6348(19) 0.038 Uiso d 1 1 H H1 0.603(2) 0.337(2) 0.5299(18) 0.038 Uiso d 1 1 C C3 0.3295(2) 0.53501(17) 0.40488(18) 0.0474(3) Uani d 1 1 H H3 0.368(3) 0.443(3) 0.329(3) 0.071 Uiso d 1 1 H H4 0.306(3) 0.646(3) 0.351(3) 0.071 Uiso d 1 1 H H5 0.208(3) 0.504(3) 0.465(2) 0.071 Uiso d 1 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 O1 0.0493(5) 0.0354(4) 0.0376(4) -0.0053(3) -0.0088(3) 0.0118(3) N1 0.0360(4) 0.0247(3) 0.0270(4) 0.0012(3) -0.0022(3) -0.0006(3) O2 0.0737(7) 0.0302(4) 0.0535(5) -0.0031(4) -0.0268(5) 0.0013(4) C2 0.0359(5) 0.0299(4) 0.0284(4) 0.0014(4) -0.0012(4) 0.0011(3) C1 0.0422(5) 0.0250(4) 0.0275(4) -0.0007(4) -0.0021(4) 0.0017(3) C3 0.0545(7) 0.0388(6) 0.0489(6) 0.0008(5) -0.0222(6) -0.0014(5) 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' O O 0.0106 0.0060 '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' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C1 N1 C3 112.90(9) O2 C2 O1 126.18(10) O2 C2 C1 118.55(9) O1 C2 C1 115.27(9) N1 C1 C2 111.54(8) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance O1 C2 1.2660(13) N1 C1 1.4785(13) N1 C3 1.4792(15) O2 C2 1.2358(14) C2 C1 1.5215(14) 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 O1 2_664 0.895(15) 1.867(16) 2.7590(13) 173.7(13) N1 H1B O1 4_656 0.868(15) 1.956(15) 2.7855(12) 159.6(13) 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 C3 N1 C1 C2 -167.02(10) O2 C2 C1 N1 -5.79(15) O1 C2 C1 N1 174.84(9)