#------------------------------------------------------------------------------
#$Date: 2018-08-11 18:04:49 +0300 (Sat, 11 Aug 2018) $
#$Revision: 209574 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/05/7030587.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7030587
loop_
_publ_author_name
'Shin, Kyong-Soon'
'Son, Kyung-In'
'Kim, Jae Il'
'Hong, Chang Seop'
'Suh, Myungkoo'
'Noh, Dong-Youn'
_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_moiety         'C64 H48 Cl4 O2 P4 Pd2 S4'
_chemical_formula_sum            'C64 H44 Cl4 O0 P4 Pd2 S4'
_chemical_formula_weight         1419.71
_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                 124.389(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.9243(13)
_cell_length_b                   17.0332(13)
_cell_length_c                   17.4498(13)
_cell_measurement_reflns_used    8832
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.292
_cell_measurement_theta_min      2.395
_cell_volume                     6603.9(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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32067
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    0.967
_exptl_absorpt_correction_T_max  0.9716
_exptl_absorpt_correction_T_min  0.8301
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2848
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
;
_refine_diff_density_max         0.789
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         8196
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0447
_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/[σ²(Fo²)+(0.0699P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1268
_reflns_number_gt                5236
_reflns_number_total             8196
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7000687
_cod_data_source_file            b815013c.txt
_cod_data_source_block           squeezed_[Pd(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        6603.9(8)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7030587
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Pd1 Pd 0.651878(10) 0.426645(17) 0.803290(14) 0.05522(11) Uani 1 1 d .
C1 C 0.52271(13) 0.32452(19) 0.7508(2) 0.0550(8) Uani 1 1 d .
C2 C 0.52633(14) 0.5052(2) 0.7780(2) 0.0581(8) Uani 1 1 d .
P2 P 0.60506(3) 0.49728(6) 0.85682(5) 0.0569(2) Uani 1 1 d .
C3 C 0.61384(14) 0.4536(2) 0.9585(2) 0.0606(9) Uani 1 1 d .
C4 C 0.5746(2) 0.4678(3) 0.9830(3) 0.0877(12) Uani 1 1 d .
H4 H 0.5413 0.4997 0.9458 0.105 Uiso 1 1 calc R
C5 C 0.5840(3) 0.4356(3) 1.0613(4) 0.1070(17) Uani 1 1 d .
H5 H 0.5566 0.4456 1.0765 0.128 Uiso 1 1 calc R
C6 C 0.6318(2) 0.3895(3) 1.1174(3) 0.0961(14) Uani 1 1 d .
H6 H 0.6381 0.3694 1.1718 0.115 Uiso 1 1 calc R
C7 C 0.6709(2) 0.3728(4) 1.0939(3) 0.1144(18) Uani 1 1 d .
H7 H 0.7038 0.3403 1.1316 0.137 Uiso 1 1 calc R
C8 C 0.66152(18) 0.4043(3) 1.0135(3) 0.1006(16) Uani 1 1 d .
H8 H 0.6878 0.3919 0.9967 0.121 Uiso 1 1 calc R
C9 C 0.62453(15) 0.5999(2) 0.8857(2) 0.0652(9) Uani 1 1 d .
C10 C 0.67033(18) 0.6224(3) 0.9744(3) 0.0936(14) Uani 1 1 d .
H10 H 0.6912 0.5850 1.0208 0.112 Uiso 1 1 calc R
C11 C 0.6851(2) 0.7015(4) 0.9938(4) 0.1127(18) Uani 1 1 d .
H11 H 0.7157 0.7167 1.0537 0.135 Uiso 1 1 calc R
C12 C 0.6556(3) 0.7562(4) 0.9269(4) 0.1125(18) Uani 1 1 d .
H12 H 0.6663 0.8088 0.9408 0.135 Uiso 1 1 calc R
C13 C 0.6106(3) 0.7353(3) 0.8400(4) 0.1079(16) Uani 1 1 d .
H13 H 0.5898 0.7734 0.7943 0.129 Uiso 1 1 calc R
C14 C 0.5954(2) 0.6561(3) 0.8188(3) 0.0811(12) Uani 1 1 d .
H14 H 0.5652 0.6416 0.7585 0.097 Uiso 1 1 calc R
S2 S 0.71879(4) 0.52794(6) 0.85027(6) 0.0624(2) Uani 1 1 d .
C15 C 0.77390(14) 0.4923(2) 0.8348(2) 0.0631(9) Uani 1 1 d .
C16 C 0.82310(19) 0.5387(3) 0.8575(3) 0.0879(12) Uani 1 1 d .
Cl2 Cl 0.82742(7) 0.63423(9) 0.89503(13) 0.1342(6) Uani 1 1 d .
C17 C 0.8673(2) 0.5118(4) 0.8490(4) 0.1029(15) Uani 1 1 d .
H17 H 0.8997 0.5440 0.8649 0.123 Uiso 1 1 calc R
C18 C 0.8642(2) 0.4377(4) 0.8171(4) 0.0979(15) Uani 1 1 d .
H18 H 0.8946 0.4190 0.8119 0.117 Uiso 1 1 calc R
C19 C 0.81605(17) 0.3910(3) 0.7928(3) 0.0748(10) Uani 1 1 d .
Cl1 Cl 0.81357(6) 0.29792(8) 0.75387(10) 0.1104(4) Uani 1 1 d .
C20 C 0.77024(14) 0.4174(2) 0.8015(2) 0.0620(9) Uani 1 1 d .
S1 S 0.71033(4) 0.35529(7) 0.77152(7) 0.0778(3) Uani 1 1 d .
P1 P 0.58809(3) 0.31946(6) 0.75111(5) 0.0541(2) Uani 1 1 d .
C21 C 0.55525(13) 0.2879(2) 0.63166(19) 0.0543(8) Uani 1 1 d .
C22 C 0.56786(16) 0.3253(2) 0.5754(2) 0.0687(10) Uani 1 1 d .
H22 H 0.5940 0.3679 0.5975 0.082 Uiso 1 1 calc R
C23 C 0.5414(2) 0.2991(3) 0.4848(3) 0.0870(13) Uani 1 1 d .
H23 H 0.5504 0.3239 0.4466 0.104 Uiso 1 1 calc R
C24 C 0.5024(2) 0.2376(3) 0.4515(3) 0.0926(14) Uani 1 1 d .
H24 H 0.4845 0.2210 0.3905 0.111 Uiso 1 1 calc R
C25 C 0.4900(2) 0.2009(3) 0.5069(3) 0.0981(14) Uani 1 1 d .
H25 H 0.4634 0.1588 0.4839 0.118 Uiso 1 1 calc R
C26 C 0.51644(18) 0.2251(3) 0.5979(2) 0.0810(11) Uani 1 1 d .
H26 H 0.5079 0.1990 0.6360 0.097 Uiso 1 1 calc R
C27 C 0.62302(14) 0.2329(2) 0.8228(2) 0.0659(9) Uani 1 1 d .
C28 C 0.65062(17) 0.1778(3) 0.8004(3) 0.0830(12) Uani 1 1 d .
H28 H 0.6508 0.1836 0.7476 0.100 Uiso 1 1 calc R
C29 C 0.6785(2) 0.1122(3) 0.8597(4) 0.1045(15) Uani 1 1 d .
H29 H 0.6962 0.0738 0.8447 0.125 Uiso 1 1 calc R
C30 C 0.6796(2) 0.1048(4) 0.9374(4) 0.123(2) Uani 1 1 d .
H30 H 0.6989 0.0620 0.9762 0.148 Uiso 1 1 calc R
C31 C 0.6531(3) 0.1588(5) 0.9598(4) 0.140(2) Uani 1 1 d .
H31 H 0.6541 0.1527 1.0136 0.167 Uiso 1 1 calc R
C32 C 0.62432(19) 0.2233(3) 0.9027(3) 0.0999(15) Uani 1 1 d .
H32 H 0.6059 0.2602 0.9182 0.120 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
S2 Pd1 P2 87.76(3) .
S2 Pd1 S1 88.70(4) .
P2 Pd1 S1 171.76(3) .
S2 Pd1 P1 175.45(3) .
P2 Pd1 P1 96.78(3) .
S1 Pd1 P1 86.84(3) .
C1 C1 P1 177.01(17) 2_656
C2 C2 P2 174.8(2) 2_656
C2 P2 C3 103.30(16) .
C2 P2 C9 100.03(17) .
C3 P2 C9 105.46(16) .
C2 P2 Pd1 114.73(11) .
C3 P2 Pd1 112.74(12) .
C9 P2 Pd1 118.73(11) .
C4 C3 C8 118.2(4) .
C4 C3 P2 122.5(3) .
C8 C3 P2 119.3(3) .
C5 C4 C3 120.4(4) .
C6 C5 C4 121.7(4) .
C5 C6 C7 119.3(4) .
C6 C7 C8 119.7(5) .
C3 C8 C7 120.5(4) .
C14 C9 C10 118.8(4) .
C14 C9 P2 120.2(3) .
C10 C9 P2 120.9(3) .
C9 C10 C11 119.5(5) .
C12 C11 C10 120.8(5) .
C11 C12 C13 120.4(5) .
C12 C13 C14 119.7(5) .
C9 C14 C13 120.7(4) .
C15 S2 Pd1 104.27(14) .
C20 C15 C16 118.3(4) .
C20 C15 S2 121.1(3) .
C16 C15 S2 120.6(3) .
C17 C16 C15 121.9(5) .
C17 C16 Cl2 118.8(4) .
C15 C16 Cl2 119.3(3) .
C16 C17 C18 120.0(5) .
C17 C18 C19 119.7(4) .
C18 C19 C20 121.2(4) .
C18 C19 Cl1 118.7(3) .
C20 C19 Cl1 120.1(3) .
C15 C20 C19 119.0(3) .
C15 C20 S1 121.4(3) .
C19 C20 S1 119.7(3) .
C20 S1 Pd1 104.54(13) .
C1 P1 C27 99.78(16) .
C1 P1 C21 99.94(14) .
C27 P1 C21 105.98(16) .
C1 P1 Pd1 118.80(11) .
C27 P1 Pd1 112.94(11) .
C21 P1 Pd1 117.09(12) .
C22 C21 C26 119.6(3) .
C22 C21 P1 121.8(3) .
C26 C21 P1 118.6(2) .
C21 C22 C23 119.5(4) .
C24 C23 C22 120.7(4) .
C25 C24 C23 119.8(4) .
C24 C25 C26 120.7(4) .
C21 C26 C25 119.8(4) .
C28 C27 C32 119.5(4) .
C28 C27 P1 120.6(3) .
C32 C27 P1 119.8(3) .
C27 C28 C29 118.5(4) .
C30 C29 C28 120.7(5) .
C29 C30 C31 120.9(5) .
C30 C31 C32 120.2(5) .
C27 C32 C31 120.1(5) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 S2 2.2861(10) .
Pd1 P2 2.2889(9) .
Pd1 S1 2.2906(10) .
Pd1 P1 2.3120(9) .
C1 C1 1.206(6) 2_656
C1 P1 1.760(3) .
C2 C2 1.183(6) 2_656
C2 P2 1.764(3) .
P2 C3 1.812(3) .
P2 C9 1.813(4) .
C3 C4 1.366(5) .
C3 C8 1.372(5) .
C4 C5 1.357(6) .
C5 C6 1.345(7) .
C6 C7 1.357(6) .
C7 C8 1.386(6) .
C9 C14 1.363(5) .
C9 C10 1.381(5) .
C10 C11 1.390(7) .
C11 C12 1.348(7) .
C12 C13 1.350(7) .
C13 C14 1.397(6) .
S2 C15 1.760(4) .
C15 C20 1.382(5) .
C15 C16 1.394(5) .
C16 C17 1.360(6) .
C16 Cl2 1.733(5) .
C17 C18 1.362(7) .
C18 C19 1.369(6) .
C19 C20 1.400(5) .
C19 Cl1 1.710(5) .
C20 S1 1.744(4) .
P1 C27 1.815(4) .
P1 C21 1.826(3) .
C21 C22 1.364(4) .
C21 C26 1.373(5) .
C22 C23 1.390(5) .
C23 C24 1.358(6) .
C24 C25 1.342(6) .
C25 C26 1.387(5) .
C27 C28 1.383(5) .
C27 C32 1.385(5) .
C28 C29 1.416(6) .
C29 C30 1.345(7) .
C30 C31 1.350(8) .
C31 C32 1.389(7) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.500 0.000 0.063 424.6 30.5
2 0.000 0.500 0.740 424.5 30.5
