Glycyl-<small>L</small>-alanine: a multi-temperature neutron study
Capelli, Silvia C.; Bürgi, Hans-Beat; Mason, Sax A.; Jayatilaka, Dylan; Acta Crystallographica Section C 70 (2014) 949–952; doi:10.1107/S2053229614019809

data_2019663
_publ_section_title
;
 Glycyl-<small>L</small>-alanine: a multi-temperature neutron study
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              949
_journal_page_last               952
_journal_paper_doi               10.1107/S2053229614019809
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C5 H10 N2 O3'
_chemical_formula_moiety         'C5 H10 N2 O3'
_chemical_formula_sum            'C5 H10 N2 O3'
_chemical_formula_weight         146.15
_chemical_name_common            Gly-L-Ala
_chemical_name_systematic
;
Glycyl-<i>L</i>-alanine
;
_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   difmap
_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                   7.4541(15)
_cell_length_b                   9.4918(19)
_cell_length_c                   9.7287(19)
_cell_measurement_reflns_used    704
_cell_measurement_temperature    12(2)
_cell_measurement_theta_max      39.87
_cell_measurement_theta_min      3.94
_cell_volume                     688.3(2)
_computing_cell_refinement       'ILL-RAFD9 software'
_computing_data_collection       'ILL-MAD software'
_computing_data_reduction        'RACER (Wilkinson <i>et al.</i>, 1988)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      12(2)
_diffrn_detector_area_resol_mean 0.5
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  '4-circle Eulerian cradle'
_diffrn_measurement_method       'omega-X-theta scans'
_diffrn_radiation_monochromator  Cu(220)
_diffrn_radiation_source         'nuclear reactor'
_diffrn_radiation_wavelength     0.83130
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0734
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2237
_diffrn_reflns_theta_full        40.02
_diffrn_reflns_theta_max         40.02
_diffrn_reflns_theta_min         3.51
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.15
_exptl_absorpt_correction_T_max  0.8081
_exptl_absorpt_correction_T_min  0.7263
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'ILL-DATAP software'
_exptl_crystal_colour            coulourless
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             128
_exptl_crystal_size_max          3
_exptl_crystal_size_mid          3
_exptl_crystal_size_min          1.5
_refine_diff_density_max         1.184
_refine_diff_density_min         -1.276
_refine_ls_abs_structure_details 'Flack (1983), <b>???? Friedel pairs</b>'
_refine_ls_abs_structure_Flack   -10(10)
_refine_ls_extinction_coef       0.0122(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         1960
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0194P)^2^+7.4533P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1064
_reflns_number_gt                1692
_reflns_number_total             1960
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            yf3069sup1.cif
_cod_data_source_block           ga12k
_cod_depositor_comments
'Adding full bibliography for 2019663--2019666.cif.'
_cod_database_code               2019663
_cod_database_fobs_code          2019663