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_2019994
_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 -'
_chemical_formula_moiety         'C6 H14 N O2 +, C4 H3 O4 -'
_chemical_formula_sum            'C10 H17 N O6'
_chemical_formula_weight         247.24
_chemical_name_systematic
;
<i>L</i>-Leucinium hydrogen maleate
;
_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
_atom_sites_solution_primary     iterative
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 98.950(8)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   21.7231(19)
_cell_length_b                   5.6603(4)
_cell_length_c                   32.075(3)
_cell_measurement_reflns_used    1466
_cell_measurement_temperature    298
_cell_measurement_theta_max      18.3460
_cell_measurement_theta_min      1.8960
_cell_volume                     3895.9(6)
_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
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009) and <i>publCIF</i>
(Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
olex2.solve (Bourhis <i>et al.</i>,  2015)
;
_diffrn_ambient_temperature      298.0
_diffrn_detector_area_resol_mean 10.3457
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
;
Agilent Xcalibur Gemini Ultra diffractometer with a Ruby detector
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1824
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            24642
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         1.898
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_description       needle
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          2.5
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.170
_refine_diff_density_min         -0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.940
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         7940
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.940
_refine_ls_R_factor_all          0.2503
_refine_ls_R_factor_gt           0.0868
_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^)+(0.0204P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1624
_reflns_number_gt                2843
_reflns_number_total             7940
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3586sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        3895.8(6)
_cod_database_code               2019994
_cod_database_fobs_code          2019994
_shelx_hkl_checksum              14690
_shelx_res_checksum              22356