1,4-Butylenebis(diphenylphosphine selenide)
Hundal, Rajbir; Lobana, Tarlok S.; Turner, Peter; Acta Crystallographica Section E 57 (2001) o30–o31; doi:10.1107/S1600536800018754

data_2200074
_publ_section_title
;
 1,4-Butylenebis(diphenylphosphine selenide)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o30
_journal_page_last               o31
_journal_paper_doi               10.1107/S1600536800018754
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C28 H28 P2 Se2'
_chemical_formula_moiety         'C28 H28 P2 Se2'
_chemical_formula_sum            'C28 H28 P2 Se2'
_chemical_formula_weight         584.36
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.380(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.8206(7)
_cell_length_b                   23.154(3)
_cell_length_c                   8.7018(9)
_cell_measurement_reflns_used    918
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.695
_cell_measurement_theta_min      2.639
_cell_volume                     1325.0(3)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT and XPREP (Siemens, 1995)'
_computing_molecular_graphics
'TEXSAN for Windows (Molecular Structure Corporation, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full .938
_diffrn_measured_fraction_theta_max .938
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .017
_diffrn_reflns_av_sigmaI/netI    .0112
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11599
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        .000
_diffrn_standards_number         182
_exptl_absorpt_coefficient_mu    2.925
_exptl_absorpt_correction_T_max  .570
_exptl_absorpt_correction_T_min  .382
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             588
_exptl_crystal_size_max          .600
_exptl_crystal_size_mid          .247
_exptl_crystal_size_min          .192
_refine_diff_density_max         .466
_refine_diff_density_min         -.406
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         3080
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          .031
_refine_ls_R_factor_gt           .026
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0425P)^2^+0.4738P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .075
_reflns_number_gt                2741
_reflns_number_total             3080
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6003.cif
_cod_data_source_block           I
_cod_original_cell_volume        1325.0(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2200074