#------------------------------------------------------------------------------ #$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $ #$Revision: 176432 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/10/58/2105850.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_2105850 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 5.9823(17) _cell_length_b 7.6367(3) _cell_length_c 7.9823(4) _cell_measurement_reflns_used 1919 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 28.06 _cell_measurement_theta_min 3.69 _cell_volume 364.67(11) _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 0.488 _diffrn_measured_fraction_theta_max 0.488 _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 0.0556 _diffrn_reflns_av_sigmaI/netI 0.0694 _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 1919 _diffrn_reflns_theta_full 28.06 _diffrn_reflns_theta_max 28.06 _diffrn_reflns_theta_min 3.69 _exptl_absorpt_coefficient_mu 0.135 _exptl_absorpt_correction_T_max 0.473 _exptl_absorpt_correction_T_min 0.379 _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 1.623 _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 0.079 _refine_diff_density_min -0.108 _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 0.905 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 56 _refine_ls_number_reflns 406 _refine_ls_number_restraints 12 _refine_ls_restrained_S_all 0.958 _refine_ls_R_factor_all 0.0465 _refine_ls_R_factor_gt 0.0309 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0279P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0520 _refine_ls_wR_factor_ref 0.0542 _reflns_number_gt 300 _reflns_number_total 406 _reflns_threshold_expression >2sigma(I) _cod_data_source_file xk5018sup1.cif _cod_data_source_block Sarcosine-3.35GPa _cod_original_sg_symbol_Hall 'P 2ac ab' _cod_database_code 2105850 _cod_database_fobs_code 2105850 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 0.4082(8) 0.5647(2) 0.5130(2) 0.0196(17) Uani d U 1 1 H H2N 0.3962 0.6436 0.5963 0.024 Uiso calc R 1 1 H H1N 0.4878 0.6139 0.4296 0.024 Uiso calc R 1 1 C C1 0.7059(9) 0.4552(3) 0.6983(2) 0.0205(11) Uani d U 1 1 O O1 0.7940(6) 0.32754(18) 0.77733(16) 0.0268(15) Uani d . 1 1 C C2 0.5270(9) 0.4074(3) 0.5752(2) 0.019(2) Uani d . 1 1 H H1 0.5936 0.3457 0.4814 0.023 Uiso calc R 1 1 H H2 0.4207 0.3292 0.6284 0.023 Uiso calc R 1 1 O O2 0.7578(7) 0.61174(19) 0.71564(16) 0.0319(16) Uani d . 1 1 C C3 0.1870(12) 0.5200(3) 0.4520(3) 0.0259(18) Uani d U 1 1 H H3 0.1988 0.4287 0.3699 0.039 Uiso calc R 1 1 H H4 0.1194 0.6214 0.4021 0.039 Uiso calc R 1 1 H H5 0.0964 0.4804 0.5438 0.039 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 0.021(6) 0.0174(10) 0.0204(9) -0.0019(14) -0.0033(14) -0.0001(8) C1 0.020(3) 0.0233(11) 0.0184(9) 0.0045(16) 0.0046(16) -0.0003(10) O1 0.030(5) 0.0219(8) 0.0285(7) 0.0061(13) -0.0074(15) 0.0033(6) C2 0.020(7) 0.0155(11) 0.0207(11) 0.005(2) -0.0024(19) 0.0015(9) O2 0.037(5) 0.0204(9) 0.0382(8) -0.0044(12) -0.0126(17) -0.0010(7) C3 0.022(6) 0.0213(11) 0.0340(13) 0.0023(17) -0.0035(18) -0.0006(9) 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 111.0(2) O2 C1 O1 125.2(4) O2 C1 C2 119.1(3) O1 C1 C2 115.7(2) N1 C2 C1 111.4(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance N1 C3 1.451(8) N1 C2 1.482(4) C1 O2 1.243(3) C1 O1 1.275(3) C1 C2 1.498(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 1.84 2.718(4) 164.9 N1 H2N O1 4_656 0.90 2.07 2.880(3) 149.1