Supramolecular assembling using synthons with NH—CO(S)—CS—NH and NH—CO—CO—NH functionalities: crystal structures of (<i>S</i>,<i>S</i>)-<i>N</i>,<i>N</i>'-monothiooxalyldileucine methyl ester and its dithio analogue
Kojić-Prodić, Biserka; Perić, Berislav; Zoran Štefanić; Anton Meden; Makarević, Janja; Jokić, Milan; Žinić, Mladen; Acta Crystallographica Section B 60 (2004) 90–96; doi:10.1107/S0108768103029173

data_2102240
_publ_section_title
;
 Supramolecular assembling using synthons with NH---CO(S)---CS---NH and
 NH---CO---CO---NH functionalities: crystal structures of
 (<i>S</i>,<i>S</i>)-<i>N</i>,<i>N</i>'-monothiooxalyldileucine methyl
 ester and its dithio analogue
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              90
_journal_page_last               96
_journal_paper_doi               10.1107/S0108768103029173
_journal_volume                  60
_journal_year                    2004
_chemical_formula_moiety         'C16 H28 N2 O4 S2'
_chemical_formula_sum            'C16 H28 N2 O4 S2'
_chemical_formula_weight         376.52
_chemical_name_systematic
;
 N,N'-ditiooxalyl-bis(L-leucine methyl ester)
;
_space_group_IT_number           76
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4w'
_symmetry_space_group_name_H-M   'P 41'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3877(4)
_cell_length_b                   11.3877(4)
_cell_length_c                   15.9829(6)
_cell_measurement_reflns_used    1504
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.986
_cell_measurement_theta_min      2.546
_cell_volume                     2072.66(13)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2866
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    0.270
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.195
_refine_diff_density_min         -0.206
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.33(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2851
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0638P)^2^+0.7469P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1115
_reflns_number_gt                2608
_reflns_number_total             2851
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            sn0036.cif
_cod_data_source_block           II
_cod_original_sg_symbol_Hall     'P 4w '
_cod_database_code               2102240