Heteroleptic binuclear palladium(II) and platinum(II) complexes containing 1,2-bis(diphenylphosphino)acetylene and 1,2-benzenedithiolates: syntheses, crystal structures, electrochemistry and photoluminescence properties
Shin, Kyong-Soon; Son, Kyung-In; Kim, Jae Il; Hong, Chang Seop; Suh, Myungkoo; Noh, Dong-Youn; Dalton Transactions  (2009) 1767–1775; doi:10.1039/b815013c

data_7030589
_publ_section_title
;
 Heteroleptic binuclear palladium(II) and platinum(II) complexes
 containing 1,2-bis(diphenylphosphino)acetylene and
 1,2-benzenedithiolates: syntheses, crystal structures,
 electrochemistry and photoluminescence properties
;
_journal_coden_ASTM              DTARAF
_journal_issue                   10
_journal_name_full               'Dalton Transactions'
_journal_page_first              1767
_journal_page_last               1775
_journal_paper_doi               10.1039/b815013c
_journal_year                    2009
_chemical_formula_sum            'C64 H46 Cl4 O P4 Pt2 S4'
_chemical_formula_weight         1615.11
_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                 118.554(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   42.3763(16)
_cell_length_b                   11.0230(4)
_cell_length_c                   31.0144(12)
_cell_measurement_temperature    293(2)
_cell_volume                     12725.1(9)
_computing_cell_refinement       'Bruker SMART APEXll'
_computing_data_collection       'Bruker SMART APEXll'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    WingX
_computing_publication_material  WingX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega & phi scan'
_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  0.0665
_diffrn_reflns_av_sigmaI/netI    0.0961
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            59345
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.09
_exptl_absorpt_coefficient_mu    4.833
_exptl_absorpt_correction_T_max  0.7537
_exptl_absorpt_correction_T_min  0.6017
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6288
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.192
_refine_diff_density_min         -1.591
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     764
_refine_ls_number_reflns         15807
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1235
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0454P)^2^+25.8902P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1187
_reflns_number_gt                8828
_reflns_number_total             15807
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7000689
_cod_data_source_file            b815013c.txt
_cod_data_source_block           pt_cdt_[Pt(Cl2bdt)]2(u-dppa)2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        12725.1(8)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7030589