Bis(1-ethyl-3-methylimidazolium) 3,6-diselanylidene-1,2,4,5-tetraselena-3,6-diphosphacyclohexane-3,6-diselenolate
Cody, Jason A.; Alexander, Grant C. B.; Guillot-Deudon, Catherine; Acta Crystallographica Section E 69 (2013) o1359–o1360; doi:10.1107/S1600536813020308

data_2238403
_publ_section_title
;
 Bis(1-ethyl-3-methylimidazolium)
 3,6-diselanylidene-1,2,4,5-tetraselena-3,6-diphosphacyclohexane-3,6-diselenolate
;
_journal_coeditor_code           NC2314
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1359
_journal_page_last               o1360
_journal_paper_doi               10.1107/S1600536813020308
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '2C6 H11 N2 +, P2 Se8 2-'
_chemical_formula_moiety         '2(C6 H11 N2 +), P2 Se8 2-'
_chemical_formula_sum            'C12 H22 N4 P2 Se8'
_chemical_formula_weight         915.96
_chemical_name_common            '[EMIM]~2~P~2~Se~8~'
_chemical_name_systematic
'Bis(1-ethyl-3-methylimidazolium) 3,6-diselanylidene-1,2,4,5-tetraselena-3,6-diphosphacyclohexane-3,6-diselenolate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                110.390(3)
_cell_angle_beta                 96.395(4)
_cell_angle_gamma                102.992(5)
_cell_formula_units_Z            1
_cell_length_a                   7.8885(4)
_cell_length_b                   9.3783(4)
_cell_length_c                   9.8039(5)
_cell_measurement_reflns_used    3719
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.95
_cell_measurement_theta_min      6.54
_cell_volume                     648.00(6)
_computing_cell_refinement       'COLLECT (Hooft, 2009)'
_computing_data_collection       'COLLECT (Hooft, 2009)'
_computing_data_reduction        'COLLECT (Hooft, 2009)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2012)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  unknown
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            22118
_diffrn_reflns_theta_full        29.95
_diffrn_reflns_theta_max         29.95
_diffrn_reflns_theta_min         6.54
_exptl_absorpt_coefficient_mu    11.409
_exptl_absorpt_correction_T_max  0.754
_exptl_absorpt_correction_T_min  0.204
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
[JANA2006 (Pet\<r\'i\<cek <i>et al.</i>, 2006) and
<i>X-SHAPE</i> (Stoe & Cie, 1998)]
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.192
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.027
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.547
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         3719
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0294
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0252P)^2^+0.2292P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0566
_refine_ls_wR_factor_ref         0.0626
_reflns_number_gt                2622
_reflns_number_total             3719
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            nc2314.cif
_cod_data_source_block           I
_cod_original_cell_volume        648.00(5)
_cod_database_code               2238403
_cod_database_fobs_code          2238403