Crystal structure and Hirshfeld surface analysis of the new cyclodiphosphazane [EtNP(S)NMe~2~]~2~
Issaoui, Chokri; Chebbi, Hammouda; Alouani, Khaled; Guesmi, Abderrahmen; Acta Crystallographica Section E 73 (2017) 682–686; doi:10.1107/S2056989017005187

data_2242183
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of the new
 cyclodiphosphazane [EtNP(S)NMe~2~]~2~
;
_journal_coeditor_code           PK2598
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              682
_journal_page_last               686
_journal_paper_doi               10.1107/S2056989017005187
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C8 H22 N4 P2 S2'
_chemical_formula_moiety         'C8 H22 N4 P2 S2'
_chemical_formula_sum            'C8 H22 N4 P2 S2'
_chemical_formula_weight         300.35
_chemical_name_common
;
2,4-Bis(dimethylamino)-1,3-diethylcyclodiphosphazane-2,4-dithione
;
_chemical_name_systematic
2,4-Bis(dimethylamino)-1,3-diethyl-1,3,2\l^5^,4\l^5^-diazadiphosphetidine-2,4-dithione
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 96.39(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.1975(10)
_cell_length_b                   11.448(2)
_cell_length_c                   9.645(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     789.8(2)
_computing_cell_refinement
;
CAD-4 EXPRESS (Duisenberg, 1992; Mac\'i\<cek & Yordanov, 1992)
;
_computing_data_collection
;
CAD-4 EXPRESS (Duisenberg, 1992; Mac\'i\<cek & Yordanov, 1992)
;
_computing_data_reduction
;
XCAD4 (Harms & Wocadlo, 1995)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2006)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2014/7</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0158
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3150
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.971
_diffrn_reflns_theta_min         2.772
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.524
_exptl_absorpt_correction_T_max  0.9997
_exptl_absorpt_correction_T_min  0.9994
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(North <i>et al.</i>,1968)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.266
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_reflns         1724
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0779P)^2^+0.1315P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1194
_refine_ls_wR_factor_ref         0.1267
_reflns_number_gt                1463
_reflns_number_total             1724
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pk2598sup1.cif
_cod_data_source_block           I
_cod_database_code               2242183
_cod_database_fobs_code          2242183
_shelx_hkl_checksum              11072
_shelx_res_checksum              2597
_shelxl_version_number           2014/7