[PPh~4~]~2~[Pd{Se~2~C~2~(COOCH~3~)~2~}~2~]
McLauchlan, Craig C.; Ibers, James A.; Acta Crystallographica Section C 55 (1999) 30–32; doi:10.1107/S0108270198010543

data_2008045
_publ_section_title
;
 [PPh~4~]~2~[Pd{Se~2~C~2~(COOCH~3~)~2~}~2~]
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              30
_journal_page_last               32
_journal_paper_doi               10.1107/S0108270198010543
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '2(C24 H20 P)[Pd(C6 H6 O4 Se2 )2 ]'
_chemical_formula_moiety         '2(C24 H20 P 1+), C12 H12 O8 Pd Se4 2-'
_chemical_formula_sum            'C60 H52 O8 P2 Pd Se4'
_chemical_formula_weight         1385.20
_chemical_name_systematic
;bis(tetraphenylphosphonium) bis(cis-1,2-dicarbomethoxyethylene-1,2-diseleno)-
 palladate(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                69.430(10)
_cell_angle_beta                 68.450(10)
_cell_angle_gamma                79.330(10)
_cell_formula_units_Z            1
_cell_length_a                   10.273(2)
_cell_length_b                   11.077(2)
_cell_length_c                   13.803(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      15.0
_cell_volume                     1364.9(5)
_computing_cell_refinement       'CELREF (local program)'
_computing_data_collection       'PCPS (local program)'
_computing_data_reduction        'NUPICK (local program)'
_computing_molecular_graphics    SHELXTL97
_computing_publication_material  SHELXTL97
_computing_structure_refinement  'SHELXTL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  Picker
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'standard focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_av_sigmaI/netI    0.0916
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9590
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        '< 2%'
_diffrn_standards_interval_count 100
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    3.121
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(de Meulenaer & Tompa, 1965)'
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             688
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .09
_exptl_crystal_size_min          .08
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.518
_refine_ls_extinction_coef       0.0036(4)
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   0.899
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         4826
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.899
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0414
_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^)+(0.0400Fo^2^)^2^]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0889
_reflns_number_gt                3371
_reflns_number_total             4826
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bk1405.cif
_cod_data_source_block           abs1
_cod_database_code               2008045