Ortho-Metalated Benzenethiolate Bridging Dinuclear Palladium(II) Complexes. X-ray Structures of [Sn~2~(μ-C~6~H~4~S)~2~(tBu)~4~] and [Pd~2~(μ-C~6~H~4~S)(μ-dppm)~2~Cl~2~]
Cera, Martin; Cerrada, Elena; Laguna, Mariano; Mata, José A.; Teruel, Helena; Organometallics 21 (2002) 121–126; doi:10.1021/om010538t

data_4060774
_publ_section_title
;
Ortho-Metalated Benzenethiolate Bridging Dinuclear Palladium(II) Complexes. 
X-ray Structures of [Sn~2~(\m-C~6~H~4~S)~2~(tBu)~4~] and 
[Pd~2~(\m-C~6~H~4~S)(\m-dppm)~2~Cl~2~]
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              121
_journal_page_last               126
_journal_paper_doi               10.1021/om010538t
_journal_volume                  21
_journal_year                    2002
_chemical_formula_moiety         'C56 H48 Cl2 N0 P4 Pd2 S'
_chemical_formula_structural     '[(C6 H2 (C H3)3) C3 S5]2'
_chemical_formula_sum            'C56 H48 Cl2 N0 P4 Pd2 S'
_chemical_formula_weight         1160.58
_chemical_name_systematic
;
Bis(mu!2$-bis(diphenylphosphino)methane)-(mu!$-1-benzenethiolate)-
dichloro-dipalladium
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 127.4580(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.9734(19)
_cell_length_b                   14.0392(8)
_cell_length_c                   27.8062(15)
_cell_measurement_temperature    566(2)
_cell_volume                     10837.6(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      566(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1063
_diffrn_reflns_av_sigmaI/netI    0.1061
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            22901
_diffrn_reflns_theta_full        21.97
_diffrn_reflns_theta_max         21.97
_diffrn_reflns_theta_min         1.47
_diffrn_standards_decay_%        'no decay'
_exptl_absorpt_coefficient_mu    0.954
_exptl_absorpt_correction_T_max  1.955358
_exptl_absorpt_correction_T_min  1.446064
_exptl_absorpt_correction_type   'Bruker SADABS'
_exptl_crystal_colour            'Dark red'
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             4688
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.680
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         6623
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0374P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0945
_reflns_number_gt                3820
_reflns_number_total             6623
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4060774