Bis(diethoxyselenophosphinoyl) triselenide and bis(diisopropoxyselenophosphinoyl) diselenide
Béreau, Virginie; Ibers, James A.; Acta Crystallographica Section C 56 (2000) 584–586; doi:10.1107/S0108270100001608

data_2010901
_publ_section_title
;
 Bis(diethoxyselenophosphinoyl) triselenide and
 bis(diisopropoxyselenophosphinoyl) diselenide
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              584
_journal_page_last               586
_journal_paper_doi               10.1107/S0108270100001608
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[(C2 H5 O)4 P2 Se5]'
_chemical_formula_moiety         'C8 H20 O4 P2 Se5'
_chemical_formula_sum            'C8 H20 O4 P2 Se5'
_chemical_formula_weight         636.98
_chemical_name_systematic
;
bis(diethoxyselenophosphinoyl) triselenide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                115.317(4)
_cell_angle_beta                 107.351(4)
_cell_angle_gamma                92.688(4)
_cell_formula_units_Z            2
_cell_length_a                   8.320(2)
_cell_length_b                   11.222(3)
_cell_length_c                   12.409(3)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.05
_cell_volume                     979.0(4)
_computing_cell_refinement       'SMART (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL97 (Sheldrick, 1997a)'
_computing_publication_material  SHELXTL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full .990
_diffrn_measured_fraction_theta_max .990
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'standard-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .017
_diffrn_reflns_av_sigmaI/netI    .022
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6938
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        <2
_exptl_absorpt_coefficient_mu    9.521
_exptl_absorpt_correction_T_max  .921
_exptl_absorpt_correction_T_min  .434
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face-indexed (SHELXTL; Sheldrick, 1997a)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.161
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             600
_exptl_crystal_size_max          .31
_exptl_crystal_size_mid          .07
_exptl_crystal_size_min          .03
_refine_diff_density_max         .54
_refine_diff_density_min         -.46
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .902
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3398
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .902
_refine_ls_R_factor_all          .029
_refine_ls_R_factor_gt           .021
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'calc w = 1/[\s^2^(Fo^2^) + (0.04Fo^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .054
_reflns_number_gt                2893
_reflns_number_total             3398
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            da1125.cif
_cod_data_source_block           I
_cod_original_cell_volume        979.0(5)
_cod_database_code               2010901
_cod_database_fobs_code          2010901