Bis(μ~2~-phenyltellurolato)bis(phenyltellurolato)tetra-μ~3~-tellurido-hexakis(triphenylphosphine)hexapalladium(II) benzene nonasolvate
Risto, Maarit; Oilunkaniemi, Raija; Laitinen, Risto S.; Ahlgrén, Markku; Acta Crystallographica Section E 66 (2010) m147–; doi:10.1107/S1600536810000206

data_2224979
_publ_section_title
;Bis(\m~2~-phenyltellurolato)bis(phenyltellurolato)tetra-\m~3~-tellurido-hexakis(triphenylphosphine)hexapalladium(II)
 benzene nonasolvate
;
_journal_coeditor_code           HB5293
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m147
_journal_paper_doi               10.1107/S1600536810000206
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Pd6 (C6 H5 Te)4 Te4 (C18 H15 P)6], 9C6 H6'
_chemical_formula_moiety         'C132 H110 P6 Pd6 Te8, 9(C6 H6)'
_chemical_formula_sum            'C186 H164 P6 Pd6 Te8'
_chemical_formula_weight         4244.19
_chemical_name_systematic
;
Bis(\m~2~-benzenetellurolato)bis(benzenetellurolato)tetra-\m~3~-tellurido-
hexakis(triphenylphosphine)hexapalladium(II) benzene nonasolvate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                81.9080(10)
_cell_angle_beta                 62.3850(10)
_cell_angle_gamma                61.4710(10)
_cell_formula_units_Z            1
_cell_length_a                   16.8836(3)
_cell_length_b                   17.2857(3)
_cell_length_c                   18.1216(3)
_cell_measurement_reflns_used    12698
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.75
_cell_volume                     4095.06(14)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Berndt, 1999)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_av_sigmaI/netI    0.0515
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            79007
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    2.152
_exptl_absorpt_correction_T_max  0.738
_exptl_absorpt_correction_T_min  0.615
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(SHELXTL; Sheldrick, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2062
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.664
_refine_diff_density_min         -0.927
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     938
_refine_ls_number_reflns         16088
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0309
_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^)+(0.0232P)^2^+2.3871P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0572
_refine_ls_wR_factor_ref         0.0616
_reflns_number_gt                12698
_reflns_number_total             16088
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5293.cif
_cod_data_source_block           I
_cod_original_cell_volume        4095.06(12)
_cod_database_code               2224979
_cod_database_fobs_code          2224979