Bis(<i>N</i>,<i>N</i>-diethyl-1,1-diselenocarbamato-<i>Se</i>)selenium, [(Se~2~CNEt~2~)~2~Se]
Bao, Mutai; Hong, Maochun; Su, Weiping; Cao, Rong; Acta Crystallographica Section C 56 (2000) e219–e220; doi:10.1107/S0108270100005497

data_2010973
_publ_section_title
;
 Bis(<i>N</i>,<i>N</i>-diethyl-1,1-diselenocarbamato-<i>Se</i>)selenium,
 [(Se~2~CNEt~2~)~2~Se]
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e219
_journal_page_last               e220
_journal_paper_doi               10.1107/S0108270100005497
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C10 H20 N2 Se5'
_chemical_formula_sum            'C10 H20 N2 Se5'
_chemical_formula_weight         563.08
_chemical_name_systematic
;
Bis(N,N-diethyl-1,1-diselenocarbamate)selenium
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.65(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.7190(10)
_cell_length_b                   10.029(2)
_cell_length_c                   25.615(5)
_cell_measurement_reflns_used    456
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.6
_cell_measurement_theta_min      8.34
_cell_volume                     1726.0(5)
_computing_cell_refinement       'SMART CCD Software'
_computing_data_collection       'SMART CCD Software (Siemens, 1994)'
_computing_data_reduction        'SMART CCD Software'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .955
_diffrn_measured_fraction_theta_max .955
_diffrn_measurement_device_type  'Smart CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .040
_diffrn_reflns_av_sigmaI/netI    .0645
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5262
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.59
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    10.595
_exptl_absorpt_correction_T_max  .0974
_exptl_absorpt_correction_T_min  .0651
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
empirical from equivalent reflections (XEMP in SHELXTL; Siemens, 1994)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.167
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          .28
_exptl_crystal_size_mid          .24
_exptl_crystal_size_min          .22
_refine_diff_density_max         .74
_refine_diff_density_min         -.99
_refine_ls_extinction_coef       .0076(5)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   .996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2901
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .996
_refine_ls_R_factor_all          .067
_refine_ls_R_factor_gt           .048
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0564P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .113
_reflns_number_gt                2205
_reflns_number_total             2901
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qb0208.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2010973
_cod_database_fobs_code          2010973