Intermolecular contacts in the crystal packing of 2,2'-(<i>N</i>,<i>N</i>'-oxalyldiimino)bis(3-phenylpropanamide) dimethyl sulfoxide solvate
Perić, Berislav; Makarević, Janja; Jokić, Milan; Kojić-Prodić, Biserka; Žinić, Mladen; Acta Crystallographica Section C 57 (2001) 865–867; doi:10.1107/S0108270101007041

data_2012109
_publ_section_title
;
 Intermolecular contacts in the crystal packing of
 2,2'-(<i>N</i>,<i>N</i>'-oxalyldiimino)bis(3-phenylpropanamide)
 dimethyl sulfoxide solvate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              865
_journal_page_last               867
_journal_paper_doi               10.1107/S0108270101007041
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C20 H22 N4 O4, C2 H6 O S'
_chemical_formula_sum            'C22 H28 N4 O5 S'
_chemical_formula_weight         460.54
_chemical_name_systematic
;
 N,N'-oxalyl-bis(L-phenylalanine amide) dymethylsuphoxide solvate
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.1830(5)
_cell_length_b                   15.220(3)
_cell_length_c                   29.630(10)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    295(3)
_cell_measurement_theta_max      18.9
_cell_measurement_theta_min      9.1
_cell_volume                     2337.4(9)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf Nonius, 1992)'
_computing_data_reduction        'HELENA (Spek, 1997)'
_computing_molecular_graphics    PLATON
_computing_publication_material  PLATON
_computing_structure_refinement
'SHELXL97 (Sheldrick, 1997) and PLATON (Spek, 1999)'
_computing_structure_solution    'SIR97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      295(3)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius CAD4 diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  .0000
_diffrn_reflns_av_sigmaI/netI    .0582
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2786
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_full        74.21
_diffrn_reflns_theta_max         74.21
_diffrn_reflns_theta_min         2.98
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.57
_exptl_absorpt_correction_T_max  .94317
_exptl_absorpt_correction_T_min  .74399
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(PLATON; Spek, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             976
_exptl_crystal_size_max          .32
_exptl_crystal_size_mid          .14
_exptl_crystal_size_min          .04
_refine_diff_density_max         .153
_refine_diff_density_min         -.186
_refine_ls_abs_structure_Flack   -.1(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         2786
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          .0828
_refine_ls_R_factor_gt           .0431
_refine_ls_shift/su_max          .000
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0722P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1200
_reflns_number_gt                1888
_reflns_number_total             2786
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1478.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'Not Measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               2012109
_cod_database_fobs_code          2012109