A phase transition from monoclinic <i>C</i>2 with <i>Z</i>' = 1 to triclinic <i>P</i>1 with <i>Z</i>' = 4 for the quasiracemate <small>L</small>-2-aminobutyric acid‒<small>D</small>-methionine (1/1)
Görbitz, Carl Henrik; Wragg, David S.; Bakke, Ingrid Marie Bergh; Fleischer, Christian; Grønnevik, Gaute; Mykland, Maria; Park, Yoomin; Trovik, Kristian Wiedicke; Serigstad, Halvard; Sundsli, Bård Edgar Vestheim; Acta Crystallographica Section C 72 (2016) 536–543; doi:10.1107/S2053229616008858

data_2020529
_publ_section_title
;
 A phase transition from monoclinic <i>C</i>2 with <i>Z</i>' = 1 to
 triclinic <i>P</i>1 with <i>Z</i>' = 4 for the quasiracemate
 <small>L</small>-2-aminobutyric acid--<small>D</small>-methionine (1/1)
;
_journal_coeditor_code           SK3626
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              536
_journal_page_last               543
_journal_paper_doi               10.1107/S2053229616008858
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C4 H9 N O2, C5 H11 N O2 S'
_chemical_formula_moiety         'C4 H9 N O2, C5 H11 N O2 S'
_chemical_formula_sum            'C9 H20 N2 O4 S'
_chemical_formula_weight         252.33
_chemical_name_common
;
<i>L</i>-2-Aminobutyric acid:<i>D</i>-methionine
<i>L</i>-Abu:<i>D</i>-Met
;
_chemical_name_systematic
'(<i>S</i>)-2-aminobutanoic acid--(<i>R</i>)-2-amino-4-(methylsulfanyl)butanoic acid (1/1)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 103.145(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.1721(18)
_cell_length_b                   4.7784(3)
_cell_length_c                   9.8551(6)
_cell_measurement_reflns_used    3860
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.55
_cell_measurement_theta_min      2.27
_cell_volume                     1337.77(14)
_computing_cell_refinement
;
APEX2 (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
APEX2 (Bruker, 2014)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXT (Sheldrick, 2015a)
;
_computing_structure_solution
;
APEX2 (Bruker, 2014)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
'Bruker D8 Venture with Photon 100 CMOS detector'
_diffrn_measurement_method
'Sets of exposures each taken over 0.5\% \w rotation'
_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  0.0310
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9324
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.138
_diffrn_reflns_theta_min         2.275
_exptl_absorpt_coefficient_mu    0.244
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(TWINABS; Sheldrick, 2012)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_description       plate
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.78
_exptl_crystal_size_mid          0.76
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.136
_refine_diff_density_min         -0.147
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 724 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons & Flack, 2004)
;
_refine_ls_abs_structure_Flack   0.02(5)
_refine_ls_extinction_coef       0.035(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         2924
_refine_ls_number_restraints     271
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0431
_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^)+(0.0605P)^2^+0.2255P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1229
_reflns_number_gt                1938
_reflns_number_total             2924
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sk3626sup1.cif
_cod_data_source_block           293
_cod_depositor_comments
'Adding full bibliography for 2020528--2020529.cif.'
_cod_database_code               2020529
_cod_database_fobs_code          2020529
_shelx_hkl_checksum              90023
_shelx_res_checksum              44669
_shelxl_version_number           20.13