1,2-Bis(Diphenylphosphinoselenoyl)ethane
Risto, Maarit; Jahr, Esther M.; Oilunkaniemi, Raija; Laitinen, Risto S.; Acta Crystallographica Section E 63 (2007) o4169–o4169; doi:10.1107/S1600536807046594

data_2215516
_publ_section_title
;
 1,2-Bis(Diphenylphosphinoselenoyl)ethane
;
_journal_coeditor_code           HB2546
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4169
_journal_page_last               o4169
_journal_paper_doi               10.1107/S1600536807046594
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C26 H24 P2 Se2'
_chemical_formula_moiety         'C26 H24 P2 Se2'
_chemical_formula_sum            'C26 H24 P2 Se2'
_chemical_formula_weight         556.31
_chemical_name_common            1,2-bis(diphenylselenophosphinyl)ethane
_chemical_name_systematic
;
1,2-bis(Diphenylphosphinoselenoyl)ethane
;
_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
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.93(3)
_cell_angle_beta                 108.13(3)
_cell_angle_gamma                112.14(3)
_cell_formula_units_Z            2
_cell_length_a                   10.322(2)
_cell_length_b                   10.843(2)
_cell_length_c                   12.285(3)
_cell_measurement_reflns_used    3328
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.27
_cell_volume                     1196.3(6)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Berndt, 1999)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_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  0.0989
_diffrn_reflns_av_sigmaI/netI    0.0767
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14810
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    3.236
_exptl_absorpt_correction_T_max  0.855
_exptl_absorpt_correction_T_min  0.738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(XPREP in SHELXTL; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.583
_refine_diff_density_min         -0.751
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4095
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0518
_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^)+(0.0852P)^2^+2.3976P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1342
_refine_ls_wR_factor_ref         0.1603
_reflns_number_gt                3328
_reflns_number_total             4095
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2546.cif
_cod_data_source_block           I
_cod_original_cell_volume        1196.3(4)
_cod_database_code               2215516
_cod_database_fobs_code          2215516