Hydrogen bonding in <i>N</i>,<i>N</i>'-bis[(1<i>S</i>)-2-azido-1-(2-methylpropyl)ethyl]oxalamide: twofold symmetry of <i>R</i>f̱{_2^2}(10) hydrogen-bonded dimers connected into an α-network
Zoran Štefanić; Biserka Kojić-Prodić; Zoran Džolić; Darinka Katalenić; Mladen Žinić; Anton Meden; Acta Crystallographica Section C 59 (2003) o286–o288; doi:10.1107/S0108270103005286

data_2013281
_publ_section_title
;Hydrogen bonding in
 <i>N</i>,<i>N</i>'-bis[(1<i>S</i>)-2-azido-1-(2-methylpropyl)ethyl]oxalamide:
 twofold symmetry of <i>R</i>f&#x0331;{_2^2}(10) hydrogen-bonded dimers
 connected into an \a-network
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o286
_journal_page_last               o288
_journal_paper_doi               10.1107/S0108270103005286
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C14 H26 N8 O2'
_chemical_formula_moiety         'C14 H26 N8 O2'
_chemical_formula_sum            'C14 H26 N8 O2'
_chemical_formula_weight         338.43
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 107.8240(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.0235(5)
_cell_length_b                   7.9361(2)
_cell_length_c                   20.2167(5)
_cell_measurement_reflns_used    4035
_cell_measurement_temperature    150.0(10)
_cell_measurement_theta_max      27.103
_cell_measurement_theta_min      2.91
_cell_volume                     3669.37(15)
_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 (Farrugia, 1999) and PLATON (Spek, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            7645
_diffrn_reflns_theta_full        27.07
_diffrn_reflns_theta_max         27.07
_diffrn_reflns_theta_min         3.27
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.205
_refine_diff_density_min         -0.289
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         7645
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0475P)^2^+3.5690P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1287
_reflns_number_gt                5889
_reflns_number_total             7645
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1245.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2013281
_cod_database_fobs_code          2013281