#------------------------------------------------------------------------------ #$Date: 2014-06-01 00:56:11 +0300 (Sun, 01 Jun 2014) $ #$Revision: 115007 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/10/58/2105844.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_2105844 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 6.192(3) _cell_length_b 7.8972(4) _cell_length_c 8.6249(5) _cell_measurement_temperature 293(2) _cell_measurement_theta_max 27.95 _cell_measurement_theta_min 3.50 _cell_volume 421.8(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 0.405 _diffrn_measured_fraction_theta_max 0.405 _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 0.0484 _diffrn_reflns_av_sigmaI/netI 0.0763 _diffrn_reflns_limit_h_max 3 _diffrn_reflns_limit_h_min -3 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 1150 _diffrn_reflns_theta_full 27.95 _diffrn_reflns_theta_max 27.95 _diffrn_reflns_theta_min 3.50 _exptl_absorpt_coefficient_mu 0.117 _exptl_absorpt_correction_T_max 0.474 _exptl_absorpt_correction_T_min 0.387 _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 1.403 _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 0.091 _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 0.922 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 56 _refine_ls_number_reflns 355 _refine_ls_number_restraints 12 _refine_ls_restrained_S_all 0.975 _refine_ls_R_factor_all 0.0521 _refine_ls_R_factor_gt 0.0309 _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^)+(0.0305P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0566 _refine_ls_wR_factor_ref 0.0587 _reflns_number_gt 247 _reflns_number_total 355 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file xk5018sup1.cif _[local]_cod_data_source_block Sarcosine-0.77GPa _[local]_cod_cif_authors_sg_Hall 'P 2ac ab' _cod_database_code 2105844 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 0.4607(10) 0.5601(2) 0.5205(2) 0.0218(18) Uani d U 1 1 H H1N 0.5668 0.6026 0.4608 0.026 Uiso calc R 1 1 H H2N 0.4295 0.6374 0.5938 0.026 Uiso calc R 1 1 C C1 0.6899(10) 0.4438(3) 0.7302(3) 0.026(2) Uani d U 1 1 O O1 0.7419(8) 0.3187(2) 0.81418(19) 0.032(2) Uani d . 1 1 C C2 0.5379(9) 0.4054(3) 0.5954(3) 0.025(2) Uani d U 1 1 H H1 0.6129 0.3362 0.5197 0.030 Uiso calc R 1 1 H H2 0.4152 0.3412 0.6334 0.030 Uiso calc R 1 1 O O2 0.7523(10) 0.5900(2) 0.74887(19) 0.0463(18) Uani d . 1 1 C C3 0.2683(18) 0.5319(3) 0.4243(3) 0.0312(19) Uani d U 1 1 H H3 0.2964 0.4424 0.3517 0.047 Uiso calc R 1 1 H H4 0.2340 0.6339 0.3690 0.047 Uiso calc R 1 1 H H5 0.1489 0.5010 0.4894 0.047 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 0.023(6) 0.0205(11) 0.0221(16) 0.003(2) -0.0075(18) -0.0014(10) C1 0.033(6) 0.0237(11) 0.0225(13) 0.001(2) 0.001(2) -0.0012(11) O1 0.038(7) 0.0282(10) 0.0288(11) -0.003(2) -0.004(2) 0.0099(7) C2 0.033(6) 0.0198(10) 0.0227(13) 0.001(2) -0.001(2) 0.0003(11) O2 0.061(6) 0.0235(9) 0.0538(13) -0.006(2) -0.027(3) 0.0029(9) C3 0.025(6) 0.0300(12) 0.0389(19) 0.003(3) -0.015(3) 0.0014(12) 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 C2 N1 C3 112.8(3) O2 C1 O1 125.3(4) O2 C1 C2 118.7(3) O1 C1 C2 115.9(3) N1 C2 C1 111.8(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance N1 C2 1.463(4) N1 C3 1.468(10) C1 O2 1.228(4) C1 O1 1.267(3) C1 C2 1.527(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 2.734(6) 171.5 N1 H2N O1 4_656 0.90 1.95 2.789(4) 154.2 _cod_database_fobs_code 2105844