<small>L</small>-Leucyl-<small>L</small>-isoleucine 0.75 hydrate
Görbitz, Carl Henrik; Acta Crystallographica Section E 60 (2004) o647–o650; doi:10.1107/S1600536804006518

data_2203517
_publ_section_title
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 <small>L</small>-Leucyl-<small>L</small>-isoleucine 0.75 hydrate
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_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o647
_journal_page_last               o650
_journal_paper_doi               10.1107/S1600536804006518
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C12 H24 N2 O3, 0.75H2 O'
_chemical_formula_moiety         'C12 H24 N2 O3, 0.75H2 O'
_chemical_formula_sum            'C12 H25.5 N2 O3.76'
_chemical_formula_weight         258.01
_chemical_name_systematic
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 L-Leucyl-L-isoleucine 0.75-hydrate
;
_space_group_IT_number           171
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 62'
_symmetry_space_group_name_H-M   'P 62'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            24
_cell_length_a                   29.633(7)
_cell_length_b                   29.633(7)
_cell_length_c                   12.035(3)
_cell_measurement_reflns_used    8248
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      1.37
_cell_volume                     9152(4)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      105(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method
'Sets of exposures each taken over 0.3\% \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  0.0841
_diffrn_reflns_av_sigmaI/netI    0.0550
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            54361
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.37
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.9917
_exptl_absorpt_correction_T_min  0.8224
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       'flat needle'
_exptl_crystal_F_000             3398
_exptl_crystal_size_max          0.950
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.330
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     678
_refine_ls_number_reflns         7027
_refine_ls_number_restraints     306
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.065P)^2^+3.8347P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1389
_reflns_number_gt                5101
_reflns_number_total             7027
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn6230.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C12 H25.50 N2 O3.76'
_cod_database_code               2203517
_cod_database_fobs_code          2203517
_cod_depositor_comments
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 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-21
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