<i>N</i>,<i>N</i>'-Diisopentyldithiooxamide
Bruno, Giuseppe; Rotondo, Archimede; Nicoló, Francesco; Lanza, Santo; Acta Crystallographica Section E 63 (2007) o3595–o3596; doi:10.1107/S1600536807035374

data_2214720
_publ_section_title
;
 <i>N</i>,<i>N</i>'-Diisopentyldithiooxamide
;
_journal_coeditor_code           HJ3049
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3595
_journal_page_last               o3596
_journal_paper_doi               10.1107/S1600536807035374
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C12 H24 N2 S2'
_chemical_formula_moiety         'C12 H24 N2 S2'
_chemical_formula_sum            'C12 H24 N2 S2'
_chemical_formula_weight         260.45
_chemical_name_systematic
;
<i>N</i>,<i>N</i>'-Diisopentyldithiooxamide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                83.082(14)
_cell_angle_beta                 85.919(15)
_cell_angle_gamma                70.427(15)
_cell_formula_units_Z            1
_cell_length_a                   4.7658(9)
_cell_length_b                   6.0323(9)
_cell_length_c                   14.470(2)
_cell_measurement_reflns_used    66
_cell_measurement_temperature    571(2)
_cell_measurement_theta_max      22.53
_cell_measurement_theta_min      4.84
_cell_volume                     388.89(11)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1989)'
_computing_data_reduction        'XPREP (Bruker, 1997)'
_computing_molecular_graphics    XPREP
_computing_publication_material
'PARST95 (Nardelli, 1995) and WinGX-PC (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>,  2005)'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0112
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2093
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.84
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.323
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_correction_T_min  0.825
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_description       irregular
_exptl_crystal_F_000             142
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         1523
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0509P)^2^+0.0753P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0983
_reflns_number_gt                1344
_reflns_number_total             1523
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hj3049.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        388.90(11)
_cod_database_code               2214720
_cod_database_fobs_code          2214720