#------------------------------------------------------------------------------
#$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002991.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2002991
_journal_name_full     'Acta Crystallographica, Section B'
_journal_year     1999
_journal_volume     B55
_journal_page_first     104
_journal_page_last     113
;
        Carl Henrik G\"orbitz
;
_chemical_name_systematic
;
 L-leucyl-L-valine methanol (1:1)
;
_chemical_formula_sum     'C12 H26 N2 O4'
_chemical_formula_weight     262.35
_symmetry_cell_setting     Monoclinic
_symmetry_space_group_name_H-M     'P 21'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z'
_cell_length_a     5.28900(10)
_cell_length_b     12.68770(10)
_cell_length_c     11.48720(10)
_cell_angle_alpha     90.00
_cell_angle_beta     95.8136(5)
_cell_angle_gamma     90.00
_cell_volume     766.871(14)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     8192
_cell_measurement_theta_min     ?
_cell_measurement_theta_max     ?
_cell_measurement_temperature     150(2)
_exptl_crystal_description     Block
_exptl_crystal_colour     Colourless
_exptl_crystal_size_max     0.50
_exptl_crystal_size_mid     0.40
_exptl_crystal_size_min     0.35
_exptl_crystal_density_diffrn     1.136
_exptl_crystal_density_meas     'not measured'
_exptl_crystal_F_000     288
_exptl_absorpt_coefficient_mu     0.084
_exptl_absorpt_correction_type     'multiscan (SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min     0.959
_exptl_absorpt_correction_T_max     0.971
_diffrn_ambient_temperature     150(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device     'Siemens SMART CCD diffractometer'
_diffrn_measurement_method
                           'Sets of exposures each taken over 0.6\% \w rotation'
_diffrn_reflns_number     17325
_diffrn_reflns_av_R_equivalents     0.0489
_diffrn_reflns_av_sigmaI/netI     0.0827
_diffrn_reflns_theta_min     1.78
_diffrn_reflns_theta_max     49.76
_diffrn_reflns_limit_h_min     -11
_diffrn_reflns_limit_h_max     8
_diffrn_reflns_limit_k_min     -27
_diffrn_reflns_limit_k_max     24
_diffrn_reflns_limit_l_min     -23
_diffrn_reflns_limit_l_max     23
_diffrn_standards_number     'not applicable to area detectors'
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     none
_reflns_number_total     12154
_reflns_number_observed     8119
_reflns_observed_criterion     >2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.1003
_refine_ls_R_factor_obs     0.0656
_refine_ls_wR_factor_all     0.1790
_refine_ls_wR_factor_obs     0.1584
_refine_ls_goodness_of_fit_all     0.985
_refine_ls_goodness_of_fit_obs     1.064
_refine_ls_restrained_S_all     0.989
_refine_ls_restrained_S_obs     1.064
_refine_ls_number_reflns     12153
_refine_ls_number_parameters     203
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme
                 'calc w=1/[\s^2^(Fo^2^)+(0.0864P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_shift/esd_max     0.083
_refine_ls_shift/esd_mean     0.010
_refine_diff_density_max     0.635
_refine_diff_density_min     -0.282
_refine_ls_extinction_method     none
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0033 0.0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N' 0.0061 0.0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0106 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_thermal_displace_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_group
    _atom_site_type_symbol
    O1A 0.5902(2) 0.13448(7) 0.38070(9) 0.0296(2) Uani d . 1 . O
    O2A 0.53664(15) -0.24568(6) 0.36754(9) 0.0269(2) Uani d . 1 . O
    O3A 0.18301(14) -0.15513(7) 0.38891(9) 0.0280(2) Uani d . 1 . O
    N1A 1.04959(15) 0.19362(6) 0.48622(8) 0.01919(13) Uani d . 1 . N
    H1A 1.189(4)   0.210(2)   0.529(2)   0.046(3) Uiso d . 1 . H
    H2A 0.924(5)   0.229(2)   0.522(2)   0.046(3) Uiso d . 1 . H
    H3A 1.048(5)   0.213(2)   0.409(2)   0.046(3) Uiso d . 1 . H
    N2A 0.72874(13) -0.03377(6) 0.35468(7) 0.01776(12) Uani d . 1 . N
    H4A 0.844(3)   -0.0758(15) 0.3650(15) 0.021 Uiso d . 1 . H
    C1A 0.9823(2) 0.07992(7) 0.48747(8) 0.01674(13) Uani d . 1 . C
    H11A 1.118(3)   0.0394(8) 0.4660(4) 0.020 Uiso calc R 1 . H
    C2A 0.9180(2) 0.04720(9) 0.60998(9) 0.0228(2) Uani d . 1 . C
    H21A 0.8320(13) -0.0211(10) 0.60412(12) 0.027 Uiso calc R 1 . H
    H22A 0.7991(17) 0.0985(7) 0.6371(4) 0.027 Uiso calc R 1 . H
    C3A 1.1505(3) 0.03900(11) 0.70202(11) 0.0344(3) Uani d . 1 . C
    H31A 1.268(3)   0.1002(14) 0.6916(3) 0.041 Uiso calc R 1 . H
    C4A 1.2954(3) -0.0642(2) 0.6887(2) 0.0461(4) Uani d . 1 . C
    H41A 1.443(3)   -0.0661(7) 0.7454(15) 0.074(5) Uiso calc R 1 . H
    H42A 1.348(3)   -0.0683(7) 0.6108(16) 0.074(5) Uiso calc R 1 . H
    H43A 1.186(2)   -0.1231(11) 0.7016(17) 0.074(5) Uiso calc R 1 . H
    C5A 1.0579(6) 0.0453(2) 0.82487(15) 0.0688(8) Uani d . 1 . C
    H51A 1.211(3)   0.043(2)   0.8868(12) 0.098(7) Uiso calc R 1 . H
    H52A 0.942(5)   -0.0172(16) 0.8367(9) 0.098(7) Uiso calc R 1 . H
    H53A 0.960(5)   0.1139(17) 0.8325(8) 0.098(7) Uiso calc R 1 . H
    C6A 0.7484(2) 0.06290(7) 0.39980(8) 0.01746(13) Uani d . 1 . C
    C7A 0.50317(15) -0.07368(7) 0.28394(8) 0.01662(12) Uani d . 1 . C
    H71A 0.385(2)   -0.0219(10) 0.2752(2) 0.020 Uiso calc R 1 . H
    C8A 0.5706(2) -0.10789(10) 0.16254(9) 0.0244(2) Uani d . 1 . C
    H81A 0.704(3)   -0.1588(10) 0.1731(2) 0.029 Uiso calc R 1 . H
    C9A 0.6661(3) -0.01418(14) 0.09599(12) 0.0390(3) Uani d . 1 . C
    H91A 0.809(3)   0.0182(9) 0.1423(9) 0.052(4) Uiso calc R 1 . H
    H92A 0.530(2)   0.0370(9) 0.0812(12) 0.052(4) Uiso calc R 1 . H
    H93A 0.720(3)   -0.0382(4) 0.0222(12) 0.052(4) Uiso calc R 1 . H
    C10A 0.3425(3) -0.1595(2) 0.09337(12) 0.0416(3) Uani d . 1 . C
    H04A 0.303(2)   -0.2254(14) 0.1308(11) 0.066(5) Uiso calc R 1 . H
    H05A 0.3820(15) -0.1736(14) 0.0140(15) 0.066(5) Uiso calc R 1 . H
    H06A 0.197(3)   -0.1126(10) 0.0912(14) 0.066(5) Uiso calc R 1 . H
    C11A 0.39812(15) -0.16608(7) 0.35230(8) 0.01668(12) Uani d . 1 . C
    O1B 0.1617(2) 0.1901(2) 0.25127(11) 0.0375(5) Uani d P 0.814(6) 1 O
    H1B 0.292(6)   0.177(3)   0.269(3)   0.056 Uiso d P 0.814(6) 1 H
    O10B 0.2107(11) 0.2438(6) 0.2636(5) 0.0304(14) Uiso d P 0.186(6) 2 O
    H1OB 0.3329(11) 0.2045(6) 0.2876(5) 0.046 Uiso d PR 0.186(6) 2 H
    C1B 0.1502(4) 0.2286(2) 0.13817(15) 0.0476(4) Uani d . 1 . C
    H11B 0.1730(4) 0.1705(2) 0.08402(15) 0.141(13) Uiso calc PR 0.814(6) 1 H
    H12B 0.2852(4) 0.2809(2) 0.13298(15) 0.141(13) Uiso calc PR 0.814(6) 1 H
    H13B -0.0155(4) 0.2619(2) 0.11740(15) 0.141(13) Uiso calc PR 0.814(6) 1 H
    H14B 0.1687(4) 0.1540(2) 0.11895(15) 0.212 Uiso calc PR 0.186(6) 2 H
    H15B 0.2665(4) 0.2707(2) 0.09581(15) 0.212 Uiso calc PR 0.186(6) 2 H
    H16B -0.0251(4) 0.2511(2) 0.11534(15) 0.212 Uiso calc PR 0.186(6) 2 H
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    O1A 0.0255(3) 0.0216(3) 0.0385(4) 0.0097(3) -0.0121(3) -0.0075(3)
    O2A 0.0188(3) 0.0200(3) 0.0414(4) 0.0063(2) 0.0003(3) 0.0045(3)
    O3A 0.0169(3) 0.0245(3) 0.0442(5) 0.0053(2) 0.0109(3) 0.0090(3)
    N1A 0.0170(3) 0.0170(3) 0.0232(3) -0.0020(2) 0.0003(2) -0.0011(2)
    N2A 0.0122(2) 0.0153(3) 0.0249(3) 0.0008(2) -0.0023(2) -0.0022(2)
    C1A 0.0141(3) 0.0156(3) 0.0200(3) -0.0008(2) -0.0012(2) -0.0004(2)
    C2A 0.0217(3) 0.0247(4) 0.0217(4) -0.0017(3) 0.0015(3) 0.0030(3)
    C3A 0.0414(6) 0.0328(5) 0.0260(5) -0.0147(5) -0.0119(4) 0.0081(4)
    C4A 0.0293(6) 0.0648(11) 0.0428(7) 0.0100(6) -0.0029(5) 0.0153(7)
    C5A 0.121(2) 0.0606(12) 0.0222(6) 0.0259(13) -0.0058(9) 0.0002(7)
    C6A 0.0135(3) 0.0169(3) 0.0212(3) 0.0015(2) -0.0015(2) -0.0015(2)
    C7A 0.0120(2) 0.0167(3) 0.0206(3) 0.0000(2) -0.0008(2) -0.0010(2)
    C8A 0.0198(3) 0.0331(5) 0.0204(4) -0.0015(3) 0.0022(3) -0.0040(3)
    C9A 0.0388(6) 0.0511(8) 0.0284(5) -0.0057(6) 0.0093(5) 0.0070(5)
    C10A 0.0339(6) 0.0623(10) 0.0273(5) -0.0131(6) -0.0028(4) -0.0152(6)
    C11A 0.0126(2) 0.0156(3) 0.0214(3) 0.0007(2) -0.0007(2) -0.0001(2)
    O1B 0.0223(5) 0.0625(12) 0.0274(5) 0.0139(6) 0.0007(4) 0.0112(6)
    C1B 0.0570(9) 0.0516(9) 0.0334(6) 0.0141(8) 0.0002(6) 0.0091(6)