New hydrophobic <small>L</small>-amino acid salts: maleates of <small>L</small>-leucine, <small>L</small>-isoleucine and <small>L</small>-norvaline
Arkhipov, Sergey G.; Rychkov, Denis A.; Pugachev, Alexey M.; Boldyreva, Elena V.; Acta Crystallographica Section C 71 (2015) –; doi:10.1107/S2053229615010888

data_2019995
_publ_section_title
;
 New hydrophobic <small>L</small>-amino acid salts: maleates of
 <small>L</small>-leucine, <small>L</small>-isoleucine and
 <small>L</small>-norvaline
;
_journal_coeditor_code           SK3586
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229615010888
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C6 H14 N O2 +, C4 H3 O4 -, 0.5H2 O'
_chemical_formula_moiety         'C6 H14 N O2 +, C4 H3 O4 -, 0.5(H2 O)'
_chemical_formula_sum            'C10 H18 N O6.5'
_chemical_formula_weight         256.26
_chemical_name_systematic
;
<i>L</i>-Lisinium hydrogen maleate hemihydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
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_cell_length_b                   5.9974(3)
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_cell_measurement_temperature    298
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_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2006)
;
_computing_publication_material
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009) and <i>publCIF</i>
(Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
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;
Agilent Xcalibur Gemini Ultra diffractometer with Ruby detector
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
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_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         1.777
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_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            'clear light colourless'
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_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
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_refine_diff_density_min         -0.137
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         5459
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.038
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_refine_ls_R_factor_gt           0.0643
_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^)+(0.0337P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1182
_reflns_number_gt                3452
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_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3586sup1.cif
_cod_data_source_block           II
_cod_original_formula_sum        'C10 H18 N1 O6.5'
_cod_database_code               2019995
_cod_database_fobs_code          2019995
_shelx_hkl_checksum              35049
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