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_2020528
_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 S4'
_chemical_formula_weight         252.33
_chemical_name_common
;
<i>L</i>-2-Aminobutyric acid--<i>D</i>-methionine (1/1)
<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      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                71.429(4)
_cell_angle_beta                 75.650(4)
_cell_angle_gamma                89.369(4)
_cell_formula_units_Z            4
_cell_length_a                   9.4890(15)
_cell_length_b                   9.8774(15)
_cell_length_c                   15.079(2)
_cell_measurement_reflns_used    6485
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      50.12
_cell_measurement_theta_min      2.95
_cell_volume                     1294.4(3)
_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      103(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.925
_diffrn_measured_fraction_theta_max 0.933
_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  0.069
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4175
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.161
_diffrn_reflns_theta_min         2.199
_exptl_absorpt_coefficient_mu    0.253
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_description       plate
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.69
_exptl_crystal_size_mid          0.65
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.452
_refine_ls_abs_structure_details
;
No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   0.18(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     628
_refine_ls_number_reflns         4175
_refine_ls_number_restraints     461
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0716
_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^)+(0.1022P)^2^+1.2420P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1661
_refine_ls_wR_factor_ref         0.1861
_reflns_number_gt                3442
_reflns_number_total             4175
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sk3626sup1.cif
_cod_data_source_block           103
_cod_depositor_comments
'Adding full bibliography for 2020528--2020529.cif.'
_cod_original_cell_volume        1294.4(4)
_cod_database_code               2020528
_cod_database_fobs_code          2020528
_shelx_hkl_checksum              14977
_shelx_res_checksum              42294
_shelxl_version_number           20.13