#------------------------------------------------------------------------------ #$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $ #$Revision: 176432 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/10/58/2105843.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_2105843 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 6.651(3) _cell_length_b 7.9179(4) _cell_length_c 8.6122(5) _cell_measurement_reflns_used 2516 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 28.23 _cell_measurement_theta_min 3.50 _cell_volume 453.5(2) _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 0.453 _diffrn_measured_fraction_theta_max 0.453 _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 0.0654 _diffrn_reflns_av_sigmaI/netI 0.0745 _diffrn_reflns_limit_h_max 3 _diffrn_reflns_limit_h_min -3 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 2516 _diffrn_reflns_theta_full 28.23 _diffrn_reflns_theta_max 28.23 _diffrn_reflns_theta_min 3.50 _exptl_absorpt_coefficient_mu 0.109 _exptl_absorpt_correction_T_max 0.474 _exptl_absorpt_correction_T_min 0.385 _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 1.305 _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 0.107 _refine_diff_density_min -0.095 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -3(4) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.916 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 56 _refine_ls_number_reflns 470 _refine_ls_number_restraints 18 _refine_ls_restrained_S_all 0.986 _refine_ls_R_factor_all 0.0692 _refine_ls_R_factor_gt 0.0379 _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^)+(0.0461P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0743 _refine_ls_wR_factor_ref 0.0783 _reflns_number_gt 299 _reflns_number_total 470 _reflns_threshold_expression >2sigma(I) _cod_data_source_file xk5018sup1.cif _cod_data_source_block Sarcosine-0.19GPa _cod_original_sg_symbol_Hall 'P 2ac ab' _cod_database_code 2105843 _cod_database_fobs_code 2105843 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 0.4825(9) 0.5612(2) 0.5193(2) 0.029(2) Uani d U 1 1 H H2N 0.4443 0.6394 0.5891 0.034 Uiso calc R 1 1 H H1N 0.5898 0.6022 0.4679 0.034 Uiso calc R 1 1 C C1 0.6761(9) 0.4445(3) 0.7413(3) 0.0306(8) Uani d U 1 1 O O1 0.7189(8) 0.3197(2) 0.82601(19) 0.044(2) Uani d . 1 1 C C2 0.5419(11) 0.4070(3) 0.6018(3) 0.0260(9) Uani d U 1 1 H H1 0.6131 0.3331 0.5308 0.031 Uiso calc R 1 1 H H2 0.4222 0.3483 0.6368 0.031 Uiso calc R 1 1 O O2 0.7331(8) 0.5909(2) 0.7617(2) 0.054(2) Uani d . 1 1 C C3 0.3191(14) 0.5342(3) 0.4094(4) 0.042(2) Uani d U 1 1 H H3 0.3552 0.4456 0.3386 0.062 Uiso calc R 1 1 H H4 0.2950 0.6364 0.3524 0.062 Uiso calc R 1 1 H H5 0.1996 0.5028 0.4647 0.062 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 0.037(7) 0.0252(11) 0.0242(12) 0.0009(19) -0.0008(19) -0.0014(9) C1 0.0309(15) 0.0309(10) 0.0299(10) 0.0010(10) 0.0013(11) -0.0010(9) O1 0.064(7) 0.0333(10) 0.0357(10) -0.005(2) -0.008(2) 0.0120(8) C2 0.0264(15) 0.0249(10) 0.0267(10) 0.0005(10) -0.0003(10) 0.0023(8) O2 0.083(7) 0.0270(10) 0.0531(12) -0.0045(18) -0.026(3) 0.0019(9) C3 0.040(7) 0.0410(14) 0.0436(16) -0.001(2) -0.013(2) 0.0004(13) 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 113.2(3) O2 C1 O1 125.8(4) O2 C1 C2 118.3(3) O1 C1 C2 115.8(3) N1 C2 C1 112.2(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance N1 C3 1.457(8) N1 C2 1.467(4) C1 O2 1.232(4) C1 O1 1.260(3) C1 C2 1.526(6) 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 1.87 2.757(6) 168.6 N1 H2N O1 4_656 0.90 1.94 2.786(5) 156.6