#------------------------------------------------------------------------------
#$Date: 2016-02-19 15:29:56 +0100 (vie 19 de feb de 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/56/2005696.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2005696
loop_
_publ_author_name
'Mitra, S. N.'
'Govindasamy, L.'
'Subramanian, E.'
_publ_section_title
;
 <small>L</small>-Leucyl-<small>L</small>-alanine Dimethyl Sulfoxide
 Solvate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2871
_journal_page_last               2873
_journal_paper_doi               10.1107/S0108270196007743
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C9 H18 N2 O3 , C2 H6 O S'
_chemical_formula_moiety         'C9 H18 N2 O3 , C2 H6 O S'
_chemical_formula_sum            'C11 H24 N2 O4 S'
_chemical_formula_weight         280.4
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.197(2)
_cell_length_b                   16.097(2)
_cell_length_c                   18.718(2)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    298
_cell_measurement_theta_max      16
_cell_measurement_theta_min      12
_cell_volume                     1565.9(7)
_computing_cell_refinement       SDP
_computing_data_collection       'SDP (Enraf-Nonius, 1979)'
_computing_data_reduction        SDP
_computing_molecular_graphics
'PLUTO (Motherwell & Clegg, 1976); ORTEP (Vickovic, 1994)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       'ω/2θ scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.013
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1786
_diffrn_reflns_theta_max         65
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.88
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type
'empirical \y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.19
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.3
_refine_diff_density_min         -0.3
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.020
_refine_ls_number_parameters     206
_refine_ls_number_reflns         1306
_refine_ls_R_factor_obs          0.075
_refine_ls_shift/esd_max         0.2
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F)+0.012F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.083
_reflns_number_observed          1306
_reflns_number_total             1727
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            vj1038.cif
_cod_data_source_block           vj1038a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' 1/[\s^2^(F)+0.012F^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(F)+0.012F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2005696
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
N1 -.2128(7) .7957(2) .6965(2) 4.11(8)
C1A -.3028(8) .8593(2) .7484(2) 3.70(8)
C1B -.2556(9) .8249(2) .8234(2) 4.7(1)
C1G -.3154(13) .8826(4) .8856(3) 6.7(2)
C1D1 -.5833(19) .9098(8) .8868(4) 11.9(3)
C1D2 -.2366(20) .8377(5) .9536(3) 9.9(3)
C1' -.1541(7) .9386(2) .7356(2) 3.61(8)
O1' .0765(5) .9372(2) .7248(2) 4.51(7)
N2 -.2915(6) 1.0080(2) .7374(2) 4.05(8)
C2A -.1791(8) 1.0911(2) .7326(2) 4.2(1)
C2B -.1516(18) 1.1148(3) .6537(3) 7.9(2)
C2' -.3464(9) 1.1533(2) .7713(2) 4.6(1)
O21' -.2578(7) 1.2251(1) .7785(2) 6.1(1)
O22' -.5644(7) 1.1329(2) .7906(3) 7.1(1)
S1 .0659(6) .1503(2) .0329(1) 7.88(7)
S2 -.0570(9) .0861(2) .0137(2) 6.9(8)
O3 -.2197(12) .1414(4) .0590(2) 9.9(2)
C1 .0199(23) .1416(5) -.0631(4) 11.7(4)
C2 .2067(21) .0541(7) .0562(5) 11.6(3)
H1 -.035(5) .768(4) .696(3) .08(2)
H2 -.252(4) .806(4) .657(4) .08(2)
H3 -.288(3) .762(4) .705(3) .10(2)
H4 -.484(2) .864(4) .749(4) .08(2)
H5 -.225(2) .944(5) .871(5) .15(2)
H6 -.436(2) 1.003(3) .750(3) .04(1)
H7 -.037(1) 1.106(3) .762(3) .06(1)
H8 -.341(9) 1.109(5) .624(4) .16(3)
H9 -.048(21) 1.084(5) .630(5) 2.10(3)
H10 -.083(13) 1.182(3) .641(3) .07(1)
H11 -.374 .769 .829 .06
H12 -.056 .807 .827 .06
H13 -.704 .854 .896 .16
H14 -.634 .935 .835 .16
H15 -.614 .953 .928 .16
H16 -.343 .781 .959 .13
H17 -.266 .878 .999 .13
H18 -.031 .823 .950 .13
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
N1 C1A C1' 108.5(3) no
N1 C1A C1B 107.5(3) no
C1B C1A C1' 111.7(3) no
C1A C1B C1G 116.7(4) no
C1B C1G C1D2 107.2(5) no
C1B C1G C1D1 112.9(5) no
C1D1 C1G C1D2 112.8(6) no
C1A C1' N2 115.6(3) no
C1A C1' O1' 121.0(3) no
O1' C1' N2 123.4(4) no
C1' N2 C2A 123.6(3) no
N2 C2A C2' 110.3(3) no
N2 C2A C2B 108.9(3) no
C2B C2A C2' 110.5(3) no
C2A C2' O22' 119.5(3) no
C2A C2' O21' 116.9(4) no
O21' C2' O22' 123.5(4) no
C1 S1 C2 103.4(4) no
O3 S1 C2 103.6(4) no
O3 S1 C1 100.2(4) no
C1 S2 C2 111.4(6) no
O3 S2 C2 112.3(4) no
O3 S2 C1 107.1(4) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
N1 C1A 1.487(5) no
C1A C1B 1.529(5) no
C1A C1' 1.511(5) no
C1B C1G 1.521(7) no
C1G C1D1 1.460(12) no
C1G C1D2 1.520(9) no
C1' O1' 1.216(5) no
C1' N2 1.326(5) no
C2A C2B 1.532(7) no
C2A C2' 1.511(5) no
N2 C2A 1.462(5) no
C2' O21' 1.251(4) no
C2' O22' 1.234(6) no
S1 S2 1.267(5) no
S1 O3 1.569(7) no
S1 C1 1.818(8) no
S1 C2 1.767(12) no
S2 O3 1.492(7) no
S2 C1 1.739(9) no
S2 C2 1.666(12) no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
N1 C1A C1' N2 137.3(3) no
C1A C1' N2 C2A 174.4(3) no
N1 C1A C1B C1G 175.6(4) no
C1A C1B C1G C1D1 59.1(7) no
C1A C1B C1G C1D2 -176.1(5) no
C1' N2 C2A C2' -151.8(4) no
N2 C2A C2' O21' 171.9(3) no
N2 C2A C2' O22' -11.8(5) no
