<small>L</small>-Methionine–succinic acid (2/1)
Nageshwari, M.; Kumaresan, S.; Caroline, M. Lydia; Mani, G.; Kumari, C. Rathika Thaya; Sudha, S.; Jayaprakash, P.; IUCrData 1 (2016) x152459–; doi:10.1107/S2414314615024591

data_1542484
_publ_section_title
;
 <small>L</small>-Methionine--succinic acid (2/1)
;
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x152459
_journal_paper_doi               10.1107/S2414314615024591
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          '2C5 H11 N O2 S, C4 H6 O4'
_chemical_formula_moiety         '2(C5 H11 N O2 S), C4 H6 O4'
_chemical_formula_sum            'C14 H28 N2 O8 S2'
_chemical_formula_weight         416.50
_chemical_name_systematic
;
<i>L</i>-Methionine--succinic acid (2/1)
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                86.645(2)
_cell_angle_beta                 83.338(3)
_cell_angle_gamma                68.908(5)
_cell_formula_units_Z            1
_cell_length_a                   5.0283(4)
_cell_length_b                   5.0580(4)
_cell_length_c                   20.8394(18)
_cell_measurement_reflns_used    5997
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.95
_cell_volume                     491.08(7)
_computing_cell_refinement
;
APEX2 and SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT and XPREP (Bruker, 2004)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>,  1994)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f scan'
_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  0.0350
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            8433
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.953
_exptl_absorpt_coefficient_mu    0.314
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_description       block
_exptl_crystal_F_000             222
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.380
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1325 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.06(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3428
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0634
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0480P)^2^+1.4388P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1697
_refine_ls_wR_factor_ref         0.1711
_reflns_number_gt                3251
_reflns_number_total             3428
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su4005sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 1542484.cif.'
_cod_database_code               1542484
_cod_database_fobs_code          1542484
_shelx_estimated_absorpt_t_min   0.898
_shelx_estimated_absorpt_t_max   0.926
_shelx_hkl_checksum              93029
_shelx_res_checksum              87627