5-Benzylidene-2,3-diphenyl-1,2-selenaphosphole-2-selenide
Li, Yang; Hua, Guoxiong; Slawin, Alexandra M. Z.; Woollins, J. Derek; Acta Crystallographica Section E 64 (2008) o4–o4; doi:10.1107/S1600536807062228

data_2217291
_publ_section_title
;
 5-Benzylidene-2,3-diphenyl-1,2-selenaphosphole-2-selenide
;
_journal_coeditor_code           SI2054
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4
_journal_page_last               o4
_journal_paper_doi               10.1107/S1600536807062228
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C23 H19 P Se2'
_chemical_formula_moiety         'C23 H19 P Se2'
_chemical_formula_sum            'C23 H19 P Se2'
_chemical_formula_weight         484.27
_chemical_name_systematic
;
5-Benzylidene-2,3-diphenyl-1,2-selenaphosphole-2-selenide
;
_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                 94.847(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.385(2)
_cell_length_b                   14.4348(14)
_cell_length_c                   12.4433(12)
_cell_measurement_reflns_used    8628
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      25.34
_cell_measurement_theta_min      1.59
_cell_volume                     4006.3(7)
_computing_cell_refinement       'CrystalClear (Rigaku, 2004)'
_computing_data_collection       'CrystalClear (Rigaku, 2004)'
_computing_data_reduction        'CrystalClear (Rigaku, 2004)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick,2003)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick,2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11508
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.54
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    3.775
_exptl_absorpt_correction_T_max  0.692
_exptl_absorpt_correction_T_min  0.515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku,2004)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.949
_refine_diff_density_min         -0.411
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3667
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0347
_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^)+(0.0320P)^2^+14.4806P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0768
_reflns_number_gt                3125
_reflns_number_total             3667
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            si2054.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4006.4(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2217291
_cod_database_fobs_code          2217291