Bis(μ-di-<i>tert</i>-butylphosphido)bis[(triethylphosphine)palladium(I)](<i>Pd</i>—<i>Pd</i>)
Englert, Ulli; Matern, Eberhard; Olkowska-Oetzel, Jolanta; Pikies, Jerzy; Acta Crystallographica Section E 59 (2003) m376–m377; doi:10.1107/S160053680301081X

data_2202094
_publ_section_title
Bis(\m-di-<i>tert</i>-butylphosphido)bis[(triethylphosphine)palladium(I)](<i>Pd</i>---<i>Pd</i>)
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m376
_journal_page_last               m377
_journal_paper_doi               10.1107/S160053680301081X
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Pd2 (C8 H18 P)2 (C6 H15 P)2]'
_chemical_formula_moiety         'C28 H66 P4 Pd2'
_chemical_formula_sum            'C28 H66 P4 Pd2'
_chemical_formula_weight         739.53
_chemical_name_systematic
;
  [Bis(\m-di-tert-butylphosphido)bis(triethylphosphine)palladium(I)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                114.150(10)
_cell_angle_beta                 103.670(10)
_cell_angle_gamma                101.720(10)
_cell_formula_units_Z            1.00
_cell_length_a                   8.9820(9)
_cell_length_b                   10.935(2)
_cell_length_c                   11.296(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    233.0(10)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      11
_cell_volume                     925.7(3)
_computing_cell_refinement       'CAD-4 Operations Manual'
_computing_data_collection       'CAD-4 Operations Manual (Enraf-Nonius, 1977)'
_computing_data_reduction        'PROCESS MolEN (Fair, 1990)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      233.0(10)
_diffrn_measured_fraction_theta_full .997
_diffrn_measured_fraction_theta_max .997
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4955
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         26.0
_diffrn_reflns_theta_min         3.3
_diffrn_standards_decay_%        0.47
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.158
_exptl_absorpt_correction_T_max  0.749
_exptl_absorpt_correction_T_min  0.695
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'cut fragment'
_exptl_crystal_F_000             386.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.295
_refine_diff_density_min         -.550
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3617
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.04P)^2^+8P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1325
_refine_ls_wR_factor_ref         0.1341
_reflns_number_gt                3266
_reflns_number_total             3623
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na6236.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        925.8(3)
_cod_database_code               2202094