β-Glycine
Tat'yana N. Drebushchak; Elena V. Boldyreva; Elena S. Shutova; Acta Crystallographica Section E 58 (2002) o634–o636; doi:10.1107/S160053680200836X

data_2201044
_publ_section_title
;
 \b-Glycine
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o634
_journal_page_last               o636
_journal_paper_doi               10.1107/S160053680200836X
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C2 H5 N O2'
_chemical_formula_moiety         'C2 H5 N O2'
_chemical_formula_sum            'C2 H5 N O2'
_chemical_formula_weight         75.07
_chemical_name_common            glycine
_chemical_name_systematic        'aminoacetic acid'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'STADI4, X-RED; SHELXL-97'
_cell_angle_alpha                90.00
_cell_angle_beta                 113.19(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.0935(11)
_cell_length_b                   6.274(2)
_cell_length_c                   5.3847(12)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      24.7
_cell_measurement_theta_min      15.1
_cell_volume                     158.17(7)
_computing_cell_refinement       STADI4
_computing_data_collection       'STADI4 (Stoe & Cie, 1997)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1998)'
_computing_molecular_graphics
'X-STEP (Stoe & Cie, 1998) and Pcw (Kraus & Nolze, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device
;
Stoe STADI4 four-circle
;
_diffrn_measurement_method
; Scan width (\w) = 1.42\% - 1.87\%, scan ratio 2\q:\w = 1.00
  I(Net) and sigma(I) calculated according to Blessing (1987)
;
_diffrn_radiation_monochromator  'planar graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0161
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6548
_diffrn_reflns_theta_full        37.52
_diffrn_reflns_theta_max         37.52
_diffrn_reflns_theta_min         3.25
_diffrn_standards_decay_%        4.3
_diffrn_standards_interval_time  180
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.14
_exptl_absorpt_correction_T_max  0.9976
_exptl_absorpt_correction_T_min  0.9094
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(X-RED; Stoe, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             80
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.183
_refine_ls_extinction_coef       0.58(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_reflns         894
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0252
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0501P)^2^+0.0031P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0761
_reflns_number_gt                823
_reflns_number_total             894
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6144.cif
_cod_data_source_block           I
_cod_original_cell_volume        158.18(8)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2201044
_cod_database_fobs_code          2201044