A novel trinuclear palladium cluster compound: di-μ~3~-chloro-tris[chloro(triphenylphosphine-<i>P</i>)palladium] acetone solvate
Kunihisa Sugimoto; Takayoshi Kuroda-Sowa; Sheng-Gang Yan; Masahiko Maekawa; Mugumu Munakata; Acta Crystallographica Section C 56 (2000) 414–415; doi:10.1107/S0108270199016509

data_2010809
_publ_section_title
;
 A novel trinuclear palladium cluster compound:
 di-\m~3~-chloro-tris[chloro(triphenylphosphine-<i>P</i>)palladium]
 acetone solvate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              414
_journal_page_last               415
_journal_paper_doi               10.1107/S0108270199016509
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          ' [Pd3 Cl5 (C18 H15 P)3 ] , C3H6O '
_chemical_formula_moiety         ' C54 H45 Cl5 P3 Pd3 , C3 H6 O '
_chemical_formula_sum            'C57 H51 Cl5 O P3 Pd3'
_chemical_formula_weight         1341.42
_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                84.900(10)
_cell_angle_beta                 87.874(9)
_cell_angle_gamma                77.040(10)
_cell_formula_units_Z            2
_cell_length_a                   18.515(2)
_cell_length_b                   14.295(3)
_cell_length_c                   10.9160(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      19.1
_cell_measurement_theta_min      15.1
_cell_volume                     2804.0(7)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation & Rigaku Corporation, 1993)
;
_computing_data_reduction
;
TEXSAN (Molecular Structure Corporation & Rigaku Corporation, 1999)
;
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  'TEXSAN and SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF92 (PATTY) (Beurskens et al., 1992)'
_diffrn_measurement_device_type  ' Rigaku AFC7R '
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           ' Mo K\a '
_diffrn_radiation_wavelength     .7107
_diffrn_reflns_av_R_equivalents  .015
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13420
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         4.00
_diffrn_standards_decay_%        2.4
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.314
_exptl_absorpt_correction_T_max  .877
_exptl_absorpt_correction_T_min  .728
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   ' (North et al., 1968) '
_exptl_crystal_colour            ' red '
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_method    ' not measured '
_exptl_crystal_description       ' plate '
_exptl_crystal_size_max          .200
_exptl_crystal_size_mid          .200
_exptl_crystal_size_min          .100
_refine_diff_density_max         .44
_refine_diff_density_min         -.47
_refine_ls_extinction_coef       .0005
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     625
_refine_ls_number_reflns         9622
_refine_ls_R_factor_gt           .037
_refine_ls_shift/su_max          -.0050
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0451P)^2^+0.6836P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .101
_reflns_number_gt                9622
_reflns_number_total             12899
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fr1241.cif
_cod_data_source_block           I
_cod_original_cell_volume        2803.9(8)
_cod_original_sg_symbol_H-M      ' P -1         '
_cod_original_formula_sum        ' C57 H51 Cl5 O P3 Pd3 '
_cod_database_code               2010809