<small>L</small>-Leucyl-<small>L</small>-alanine Dimethyl Sulfoxide Solvate
Mitra, S. N.; Govindasamy, L.; Subramanian, E.; Acta Crystallographica Section C 52 (1996) 2871–2873; doi:10.1107/S0108270196007743

data_2005696
_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       '\w/2\q 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/[\s^2^(F)+0.012F^2^]'
_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