Redetermination of the solvent-free crystal structure of <small>L</small>-proline
Koenig, Jonas J.; Neudörfl, Jörg-M.; Hansen, Anne; Breugst, Martin; Acta Crystallographica Section E 74 (2018) 1067–1070; doi:10.1107/S2056989018009490

data_2242556
_publ_section_title
;
 Redetermination of the solvent-free crystal structure of
 <small>L</small>-proline
;
_journal_coeditor_code           EB2008
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1067
_journal_page_last               1070
_journal_paper_doi               10.1107/S2056989018009490
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C5 H9 N O2'
_chemical_formula_moiety         'C5 H9 N O2'
_chemical_formula_sum            'C5 H9 N O2'
_chemical_formula_weight         115.13
_chemical_melting_point          486.9
_chemical_name_common            <i>L</i>-Proline
_chemical_name_systematic
;
(<i>S</i>)-Pyrrolidine-2-carboxylic acid
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.2794(4)
_cell_length_b                   8.8686(6)
_cell_length_c                   11.5321(9)
_cell_measurement_reflns_used    4791
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.251
_cell_measurement_theta_min      6.295
_cell_volume                     539.94(7)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX3 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
SCHAKAL99 (Keller  & Pierrard, 1999)
;
_computing_publication_material
;
PLATON (Spek, 2009) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b) and
<i>SHELXLE</i> (H\"ubschle <i>et al.</i>,  2011)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'phi / omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4791
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.251
_diffrn_reflns_theta_min         6.295
_exptl_absorpt_coefficient_mu    0.916
_exptl_absorpt_correction_T_max  0.7535
_exptl_absorpt_correction_T_min  0.5529
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_description       prism
_exptl_crystal_F_000             248
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.193
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 361 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.10(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     81
_refine_ls_number_reflns         1062
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0360P)^2^+0.1571P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0855
_reflns_number_gt                993
_reflns_number_total             1062
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            eb2008sup1.cif
_cod_data_source_block           I
_cod_database_code               2242556
_cod_database_fobs_code          2242556
_shelx_estimated_absorpt_t_min   0.711
_shelx_estimated_absorpt_t_max   0.934
_shelx_hkl_checksum              86169
_shelx_res_checksum              64314