Effect of pressure on methylated glycine derivatives: relative roles of hydrogen bonds and steric repulsion of methyl groups
Kapustin, Eugene A.; Minkov, Vasily S.; Boldyreva, Elena V.; Acta Crystallographica Section B 70 (2014) 517–532; doi:10.1107/S205252061401035X

data_2105849
_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                   5.9522(17)
_cell_length_b                   7.6818(3)
_cell_length_c                   8.1087(4)
_cell_measurement_reflns_used    1980
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.07
_cell_measurement_theta_min      3.65
_cell_volume                     370.76(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 0.484
_diffrn_measured_fraction_theta_max 0.484
_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  0.0596
_diffrn_reflns_av_sigmaI/netI    0.0621
_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            1980
_diffrn_reflns_theta_full        28.07
_diffrn_reflns_theta_max         28.07
_diffrn_reflns_theta_min         3.65
_exptl_absorpt_coefficient_mu    0.133
_exptl_absorpt_correction_T_max  0.474
_exptl_absorpt_correction_T_min  0.386
_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    1.596
_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         0.119
_refine_diff_density_min         -0.112
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   2(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.910
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         405
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.928
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0322
_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^)+(0.0311P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0547
_refine_ls_wR_factor_ref         0.0573
_reflns_number_gt                311
_reflns_number_total             405
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            xk5018sup1.cif
_cod_data_source_block           Sarcosine-2.90GPa
_cod_original_sg_symbol_Hall     'P 2ac ab'
_cod_database_code               2105849
_cod_database_fobs_code          2105849