A new orthorhombic polymorph of 1,1'-selenobis(<i>N</i>,<i>N</i>-diethylsulfanecarbothioamide)
Pöllnitz, Alpar; Varga, Richard A.; Silvestru, Anca; Acta Crystallographica Section E 67 (2011) o411–; doi:10.1107/S1600536811000511

data_2228940
_publ_section_title
;
 A new orthorhombic polymorph of
 1,1'-selenobis(<i>N</i>,<i>N</i>-diethylsulfanecarbothioamide)
;
_journal_coeditor_code           BH2326
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o411
_journal_paper_doi               10.1107/S1600536811000511
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C10 H20 N2 S4 Se'
_chemical_formula_moiety         'C10 H20 N2 S4 Se'
_chemical_formula_sum            'C10 H20 N2 S4 Se'
_chemical_formula_weight         375.52
_chemical_name_common
;
1,1'-selenobis(<i>N</i>,<i>N</i>-diethylsulfanecarbothioamide)
;
_chemical_name_systematic
;
<i>N</i>,<i>N</i>-
diethyl({[(diethylcarbamothioyl)sulfanyl]selanyl}sulfanyl)carbothioamide
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.0338(18)
_cell_length_b                   15.6376(18)
_cell_length_c                   13.5880(15)
_cell_measurement_reflns_used    3414
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      21.48
_cell_measurement_theta_min      2.36
_cell_volume                     3406.9(7)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0737
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17395
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    2.678
_exptl_absorpt_correction_T_max  0.6301
_exptl_absorpt_correction_T_min  0.5317
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.219
_refine_ls_abs_structure_details 'Flack (1983), 2755 Friedel pairs'
_refine_ls_abs_structure_Flack   0.007(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     315
_refine_ls_number_reflns         5896
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0718
_refine_ls_wR_factor_ref         0.0756
_reflns_number_gt                4856
_reflns_number_total             5896
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2326.cif
_cod_data_source_block           I
_cod_database_code               2228940
_cod_database_fobs_code          2228940