Crystal structure of <small>L</small>-leucyl-<small>L</small>-isoleucine 2,2,2-trifluoroethanol monosolvate
Görbitz, Carl Henrik; Acta Crystallographica Section E 72 (2016) 635–638; doi:10.1107/S2056989016005302

data_2241631
_publ_section_title
;
 Crystal structure of <small>L</small>-leucyl-<small>L</small>-isoleucine
 2,2,2-trifluoroethanol monosolvate
;
_journal_coeditor_code           HB7570
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              635
_journal_page_last               638
_journal_paper_doi               10.1107/S2056989016005302
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C12 H24 N2 O3, C2 H3 F3 O'
_chemical_formula_moiety         'C12 H24 N2 O3, C2 H3 F3 O'
_chemical_formula_sum            'C14 H27 F3 N2 O4'
_chemical_formula_weight         344.37
_chemical_name_systematic
;
<i>L</i>-Leucyl-<i>L</i>-isoleucine 2,2,2-trifluoroethanol
monosolvate
;
_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   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 101.833(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.947(3)
_cell_length_b                   12.999(4)
_cell_length_c                   12.440(4)
_cell_measurement_reflns_used    4820
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      24.98
_cell_measurement_theta_min      2.30
_cell_volume                     1732.6(9)
_computing_cell_refinement
;
SAINT-Plus (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT-Plus (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
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker D8 Advance single crystal CCD'
_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  0.0393
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10435
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.131
_diffrn_reflns_theta_min         1.672
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_description       plate
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.77
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         5594
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0408
_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^)+(0.0401P)^2^+0.0691P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0947
_reflns_number_gt                4796
_reflns_number_total             5594
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7570sup1.cif
_cod_data_source_block           I
_cod_database_code               2241631
_cod_database_fobs_code          2241631
_shelx_hkl_checksum              1968
_shelx_res_checksum              43905
_shelxl_version_number           20.13