4,5-Dicyano-3,6-diethylbenzo-1,2-diselenete, a Highly Stable 1,2-Diselenete: Its Preparation, Structural Characterization, Calculated Molecular Orbitals, and Complexation with Tetrakis(triphenylphosphine)palladium.
Kimura, Takeshi; Nakahodo, Tsukasa; Fujihara, Hisashi; Suzuki, Eiichi; Inorganic chemistry 53 (2014) 4411–4417; doi:10.1021/ic5000765

data_4338117
_publ_section_title
;
 4,5-Dicyano-3,6-diethylbenzo-1,2-diselenete, a Highly Stable
 1,2-Diselenete: Its Preparation, Structural Characterization, Calculated
 Molecular Orbitals, and Complexation with
 Tetrakis(triphenylphosphine)palladium.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4411
_journal_page_last               4417
_journal_paper_doi               10.1021/ic5000765
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C12 H10 N2 Se2'
_chemical_formula_weight         340.14
_space_group_IT_number           1
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.190(7)
_cell_angle_beta                 91.612(6)
_cell_angle_gamma                103.098(5)
_cell_formula_units_Z            1
_cell_length_a                   5.205(3)
_cell_length_b                   6.871(4)
_cell_length_c                   8.804(5)
_cell_measurement_temperature    100(2)
_cell_volume                     293.1(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2253
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         4.49
_exptl_absorpt_coefficient_mu    6.279
_exptl_absorpt_correction_T_max  0.4735
_exptl_absorpt_correction_T_min  0.3665
_exptl_crystal_density_diffrn    1.927
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             164
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         1737
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0291
_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^)+(0.0461P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0726
_refine_ls_wR_factor_ref         0.0732
_reflns_number_gt                1699
_reflns_number_total             1737
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            shelxlSe2CN2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

 Adding full bibliography for 4338116--4338117.cif.
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_cod_database_code               4338117