Semi-maleate salts of <small>L</small>- and <small>DL</small>-serinium: the first example of chiral and racemic serinium salts with the same composition and stoichiometry
Arkhipov, Sergey G.; Zakharov, Boris A.; Boldyreva, Elena V.; Acta Crystallographica Section C 69 (2013) 517–521; doi:10.1107/S0108270113006720

data_2018981
_publ_section_title
;
 Semi-maleate salts of <small>L</small>- and <small>DL</small>-serinium:
 the first example of chiral and racemic serinium salts with the same
 composition and stoichiometry
;
_journal_coeditor_code           OV3025
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              517
_journal_page_last               521
_journal_paper_doi               10.1107/S0108270113006720
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C3 H8 N O3 + , C4 H3 O4 -'
_chemical_formula_moiety         'C3 H8 N O3 +, C4 H3 O4 -'
_chemical_formula_sum            'C7 H11 N O7'
_chemical_formula_weight         221.17
_chemical_name_common            '<i>DL</i>-Serinium semi-maleate'
_chemical_name_systematic
;
<i>DL</i>-Serinium semi-maleate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                79.239(3)
_cell_angle_beta                 75.528(3)
_cell_angle_gamma                86.771(4)
_cell_formula_units_Z            2
_cell_length_a                   5.9406(3)
_cell_length_b                   8.9527(4)
_cell_length_c                   9.3796(3)
_cell_measurement_reflns_used    2552
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      28.0739
_cell_measurement_theta_min      2.2745
_cell_volume                     474.50(4)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2012)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material
;
Mercury (Macrae <i>et al.</i>, 2008), PLATON (Spek, 2009) and
publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      297(2)
_diffrn_detector_area_resol_mean 10.3457
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Agilent Xcalibur (Ruby, Gemini Ultra)'
_diffrn_measurement_method       'rotation method'
_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  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5841
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    0.141
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96417
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2012)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             232
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         1943
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0487P)^2^+0.2145P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1153
_reflns_number_gt                1597
_reflns_number_total             1943
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ov3025.cif
_cod_data_source_block           II
_cod_original_cell_volume        474.50(3)
_cod_database_code               2018981
_cod_database_fobs_code          2018981