#------------------------------------------------------------------------------ #$Date: 2014-06-01 00:56:11 +0300 (Sun, 01 Jun 2014) $ #$Revision: 115007 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/10/58/2105848.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_2105848 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 5.918(2) _cell_length_b 7.7502(4) _cell_length_c 8.2755(4) _cell_measurement_reflns_used 1982 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 27.93 _cell_measurement_theta_min 3.60 _cell_volume 379.56(13) _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 293(2) _diffrn_detector_area_resol_mean 10.3457 _diffrn_measured_fraction_theta_full 0.482 _diffrn_measured_fraction_theta_max 0.482 _diffrn_measurement_device_type 'Oxford Gemini Ultra R' _diffrn_measurement_method \w _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 0.0557 _diffrn_reflns_av_sigmaI/netI 0.0753 _diffrn_reflns_limit_h_max 3 _diffrn_reflns_limit_h_min -3 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 1982 _diffrn_reflns_theta_full 27.93 _diffrn_reflns_theta_max 27.93 _diffrn_reflns_theta_min 3.60 _exptl_absorpt_coefficient_mu 0.130 _exptl_absorpt_correction_T_max 0.473 _exptl_absorpt_correction_T_min 0.383 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details 'R. J. Angel, J. Appl. Cryst. (2004). 37, 486-492' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.559 _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 0.15 _exptl_crystal_size_min 0.05 _refine_diff_density_max 0.098 _refine_diff_density_min -0.097 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 1(3) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.912 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 56 _refine_ls_number_reflns 412 _refine_ls_number_restraints 12 _refine_ls_restrained_S_all 0.924 _refine_ls_R_factor_all 0.0527 _refine_ls_R_factor_gt 0.0341 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0322P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0586 _refine_ls_wR_factor_ref 0.0609 _reflns_number_gt 295 _reflns_number_total 412 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file xk5018sup1.cif _[local]_cod_data_source_block Sarcosine-2.48GPa _[local]_cod_cif_authors_sg_Hall 'P 2ac ab' _cod_database_code 2105848 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_refinement_flags _atom_site_occupancy _atom_site_symmetry_multiplicity N N1 0.4268(8) 0.5619(2) 0.5161(2) 0.021(2) Uani d . 1 1 H H2N 0.4076 0.6383 0.5968 0.026 Uiso calc R 1 1 H H1N 0.5194 0.6101 0.4425 0.026 Uiso calc R 1 1 C C1 0.7051(9) 0.4472(3) 0.7091(2) 0.0221(16) Uani d U 1 1 O O1 0.7754(6) 0.31968(18) 0.79084(17) 0.0287(15) Uani d . 1 1 C C2 0.5349(9) 0.4044(3) 0.5815(3) 0.0216(16) Uani d U 1 1 H H1 0.6088 0.3425 0.4944 0.026 Uiso calc R 1 1 H H2 0.4199 0.3296 0.6269 0.026 Uiso calc R 1 1 O O2 0.7654(8) 0.59950(19) 0.72665(16) 0.0340(16) Uani d . 1 1 C C3 0.2058(13) 0.5271(3) 0.4399(3) 0.0329(8) Uani d U 1 1 H H3 0.2227 0.4385 0.3597 0.049 Uiso calc R 1 1 H H4 0.1507 0.6305 0.3896 0.049 Uiso calc R 1 1 H H5 0.1003 0.4897 0.5207 0.049 Uiso calc R 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 N1 0.027(8) 0.0173(11) 0.0196(10) 0.0010(16) -0.0082(15) -0.0011(8) C1 0.026(5) 0.0210(10) 0.0191(8) 0.0069(14) 0.0033(15) -0.0003(8) O1 0.035(5) 0.0230(9) 0.0283(7) 0.0047(16) -0.0048(18) 0.0037(7) C2 0.027(5) 0.0189(9) 0.0195(8) 0.0055(14) 0.0023(15) 0.0011(8) O2 0.039(5) 0.0221(8) 0.0403(9) -0.0104(14) -0.0149(18) 0.0011(7) C3 0.0330(14) 0.0306(9) 0.0353(10) 0.0009(10) -0.0017(10) -0.0009(8) 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 C3 N1 C2 112.9(2) O2 C1 O1 125.8(3) O2 C1 C2 119.1(2) O1 C1 C2 115.1(2) N1 C2 C1 111.46(19) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance N1 C3 1.477(9) N1 C2 1.481(4) C1 O2 1.242(3) C1 O1 1.268(3) C1 C2 1.496(5) 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 H1N O1 2_664 0.90 1.83 2.725(4) 172.6 N1 H2N O1 4_656 0.90 2.00 2.824(3) 151.0 _cod_database_fobs_code 2105848