Monoclinic modification of 1,2-bis(diphenylselenophosphinoyl)ethane
Nemati Kharat, Ali; Ahmadian, Maryam; Bakhoda, Ghasem; Abbasi, Alireza; Acta Crystallographica Section E 64 (2008) o2246–; doi:10.1107/S1600536808035010

data_2219952
_publ_section_title
;
 Monoclinic modification of 1,2-bis(diphenylselenophosphinoyl)ethane
;
_journal_coeditor_code           NG2502
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2246
_journal_paper_doi               10.1107/S1600536808035010
_journal_volume                  64
_journal_year                    2008
_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_systematic
;
1,2-bis(diphenylselenophosphinoyl)ethane
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 121.654(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.828(2)
_cell_length_b                   9.2057(19)
_cell_length_c                   19.697(3)
_cell_measurement_reflns_used    8656
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.5
_cell_measurement_theta_min      2.45
_cell_volume                     2443.0(7)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2007)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2007)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Stoe IPDS-II'
_diffrn_measurement_method       '\f oscillation'
_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  0.0724
_diffrn_reflns_av_sigmaI/netI    0.0491
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8656
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    3.169
_exptl_absorpt_correction_T_max  0.7013
_exptl_absorpt_correction_T_min  0.5251
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(XSHAPE; Stoe & Cie, 2007)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.409
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2361
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0166P)^2^+3.9345P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0606
_refine_ls_wR_factor_ref         0.0679
_reflns_number_gt                1835
_reflns_number_total             2361
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2502.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2219952
_cod_database_fobs_code          2219952