#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:32:37 +0100 (vie 25 de mar de 2016) $
#$Revision: 179795 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/91/7009129.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_7009129
loop_
_publ_author_name
'Su, Weiping'
'Cao, Rong'
'Hong, Maochun'
'Wu, Daxu'
'Lu, Jiaxi'
_publ_section_title
;
 A new access to palladium--phosphine chemistry. Formation of
 polynuclear palladium compounds via the oxidation of ligands in simple
 palladium(II) complexes
;
_journal_issue                   9
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1527
_journal_paper_doi               10.1039/a908788e
_journal_year                    2000
_chemical_formula_sum            'C57 H58 Cl2 P4 Pd2 S2'
_chemical_formula_weight         1214.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 97.9050(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.5683(7)
_cell_length_b                   11.6585(4)
_cell_length_c                   20.5798(5)
_cell_measurement_temperature    293(2)
_cell_volume                     5363.3(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0745
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10133
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    1.005
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_F_000             2472
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.187
_refine_ls_goodness_of_fit_obs   1.306
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4613
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.187
_refine_ls_restrained_S_obs      1.306
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_obs          0.0478
_refine_ls_shift/esd_max         0.035
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0005P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0759
_refine_ls_wR_factor_obs         0.0695
_reflns_number_observed          3276
_reflns_number_total             4613
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a908788e.txt
_cod_data_source_block           swp
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0005P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0005P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               7009129
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Pd Pd 0.930397(14) 0.21147(3) 0.76050(2) 0.03273(11) Uani 1 d . .
S S 0.98074(5) 0.14623(11) 0.67484(5) 0.0396(3) Uani 1 d . .
P1 P 0.84670(5) 0.25987(11) 0.68990(6) 0.0384(3) Uani 1 d . .
P2 P 0.89222(5) 0.29952(10) 0.84509(6) 0.0359(3) Uani 1 d . .
C1 C 0.9848(2) -0.0076(5) 0.6881(3) 0.082(2) Uani 1 d . .
H1A H 1.0232(2) -0.0305(5) 0.6776(3) 0.080 Uiso 1 d R .
H1B H 0.9555(2) -0.0418(5) 0.6556(3) 0.080 Uiso 1 d R .
C2 C 0.9772(7) -0.0551(9) 0.7434(11) 0.089(8) Uani 0.50 d P .
H2A H 0.9816(7) -0.1366(9) 0.7395(11) 0.080 Uiso 0.50 d PR .
H2B H 1.0073(7) -0.0265(9) 0.7770(11) 0.080 Uiso 0.50 d PR .
C01 C 0.7764(2) 0.2534(4) 0.7239(2) 0.0446(13) Uani 1 d . .
H01A H 0.7684(2) 0.1743(4) 0.7321(2) 0.080 Uiso 1 d R .
H01B H 0.7452(2) 0.2804(4) 0.6911(2) 0.080 Uiso 1 d R .
C02 C 0.7725(2) 0.3182(4) 0.7883(2) 0.0468(13) Uani 1 d . .
H02A H 0.7319(2) 0.3195(4) 0.7973(2) 0.080 Uiso 1 d R .
H02B H 0.7846(2) 0.3959(4) 0.7821(2) 0.080 Uiso 1 d R .
C03 C 0.8130(2) 0.2705(4) 0.8473(2) 0.0431(12) Uani 1 d . .
H03A H 0.8017(2) 0.3023(4) 0.8869(2) 0.080 Uiso 1 d R .
H03B H 0.8070(2) 0.1890(4) 0.8484(2) 0.080 Uiso 1 d R .
C11 C 0.8318(2) 0.1587(5) 0.6221(2) 0.0447(12) Uani 1 d . .
C12 C 0.8248(2) 0.0444(5) 0.6359(3) 0.060(2) Uani 1 d . .
H12A H 0.8301(2) 0.0197(5) 0.6809(3) 0.080 Uiso 1 d R .
C13 C 0.8119(2) -0.0337(5) 0.5854(3) 0.075(2) Uani 1 d . .
H13A H 0.8051(2) -0.1125(5) 0.5956(3) 0.080 Uiso 1 d R .
C14 C 0.8074(3) 0.0012(7) 0.5219(3) 0.088(2) Uani 1 d . .
H14A H 0.7986(3) -0.0538(7) 0.4872(3) 0.080 Uiso 1 d R .
C15 C 0.8150(3) 0.1116(7) 0.5075(3) 0.108(3) Uani 1 d . .
H15A H 0.8129(3) 0.1349(7) 0.4625(3) 0.080 Uiso 1 d R .
C16 C 0.8271(3) 0.1920(5) 0.5575(3) 0.082(2) Uani 1 d . .
H16A H 0.8324(3) 0.2714(5) 0.5474(3) 0.080 Uiso 1 d R .
C21 C 0.8525(2) 0.3981(4) 0.6527(2) 0.0413(12) Uani 1 d . .
C22 C 0.9060(2) 0.4279(5) 0.6316(3) 0.079(2) Uani 1 d . .
H22A H 0.9372(2) 0.3714(5) 0.6349(3) 0.080 Uiso 1 d R .
C23 C 0.9140(3) 0.5331(5) 0.6041(3) 0.095(2) Uani 1 d . .
H23A H 0.9525(3) 0.5533(5) 0.5926(3) 0.080 Uiso 1 d R .
C24 C 0.8682(3) 0.6118(5) 0.5953(3) 0.082(2) Uani 1 d . .
H24A H 0.8723(3) 0.6827(5) 0.5726(3) 0.080 Uiso 1 d R .
C25 C 0.8162(3) 0.5863(5) 0.6169(3) 0.076(2) Uani 1 d . .
H25A H 0.7849(3) 0.6425(5) 0.6135(3) 0.080 Uiso 1 d R .
C26 C 0.8071(2) 0.4804(5) 0.6457(3) 0.0557(14) Uani 1 d . .
H26A H 0.7697(2) 0.4629(5) 0.6605(3) 0.080 Uiso 1 d R .
C31 C 0.8947(2) 0.4547(4) 0.8417(2) 0.0465(13) Uani 1 d . .
C32 C 0.9252(2) 0.5088(5) 0.7969(3) 0.063(2) Uani 1 d . .
H32A H 0.9485(2) 0.4644(5) 0.7704(3) 0.080 Uiso 1 d R .
C33 C 0.9219(3) 0.6267(7) 0.7903(4) 0.099(2) Uani 1 d . .
H33A H 0.9440(3) 0.6651(7) 0.7600(4) 0.080 Uiso 1 d R .
C34 C 0.8892(4) 0.6914(6) 0.8262(4) 0.111(3) Uani 1 d . .
H34A H 0.8843(4) 0.7725(6) 0.8192(4) 0.080 Uiso 1 d R .
C35 C 0.8605(3) 0.6388(6) 0.8718(4) 0.097(3) Uani 1 d . .
H35A H 0.8397(3) 0.6848(6) 0.9001(4) 0.080 Uiso 1 d R .
C36 C 0.8620(2) 0.5220(5) 0.8801(3) 0.068(2) Uani 1 d . .
H36A H 0.8405(2) 0.4856(5) 0.9116(3) 0.080 Uiso 1 d R .
C41 C 0.9311(2) 0.2607(4) 0.9252(2) 0.0370(11) Uani 1 d . .
C42 C 0.9740(2) 0.3331(4) 0.9575(2) 0.0485(13) Uani 1 d . .
H42A H 0.9793(2) 0.4084(4) 0.9402(2) 0.080 Uiso 1 d R .
C43 C 1.0086(2) 0.2968(5) 1.0142(2) 0.064(2) Uani 1 d . .
H43A H 1.0390(2) 0.3464(5) 1.0359(2) 0.080 Uiso 1 d R .
C44 C 0.9997(2) 0.1916(5) 1.0394(3) 0.068(2) Uani 1 d . .
H44A H 1.0240(2) 0.1678(5) 1.0791(3) 0.080 Uiso 1 d R .
C45 C 0.9565(2) 0.1196(5) 1.0087(3) 0.066(2) Uani 1 d . .
H45A H 0.9503(2) 0.0460(5) 1.0276(3) 0.080 Uiso 1 d R .
C46 C 0.9227(2) 0.1533(5) 0.9510(2) 0.0540(14) Uani 1 d . .
H46A H 0.8933(2) 0.1028(5) 0.9283(2) 0.080 Uiso 1 d R .
Cl Cl 0.84500(5) -0.01510(12) 0.81517(7) 0.0665(4) Uani 1 d . .
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'
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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Pd P1 90.47(4) . . ?
P2 Pd S 170.60(4) . . ?
P1 Pd S 92.61(4) . . ?
P2 Pd S 95.44(4) . 2_756 ?
P1 Pd S 173.79(4) . 2_756 ?
S Pd S 81.87(5) . 2_756 ?
P2 Pd Pd 125.22(3) . 2_756 ?
P1 Pd Pd 130.38(3) . 2_756 ?
S Pd Pd 47.18(3) . 2_756 ?
S Pd Pd 46.59(3) 2_756 2_756 ?
C1 S Pd 103.1(2) . . ?
C1 S Pd 102.2(2) . 2_756 ?
Pd S Pd 86.23(4) . 2_756 ?
C21 P1 C01 108.6(2) . . ?
C21 P1 C11 105.7(2) . . ?
C01 P1 C11 100.9(2) . . ?
C21 P1 Pd 112.95(15) . . ?
C01 P1 Pd 115.6(2) . . ?
C11 P1 Pd 112.1(2) . . ?
C31 P2 C41 105.7(2) . . ?
C31 P2 C03 102.8(2) . . ?
C41 P2 C03 106.4(2) . . ?
C31 P2 Pd 113.7(2) . . ?
C41 P2 Pd 113.16(13) . . ?
C03 P2 Pd 114.11(15) . . ?
C2 C1 C2 38.7(13) . 2_756 ?
C2 C1 S 123.0(8) . . ?
C2 C1 S 118.2(5) 2_756 . ?
C2 C2 C1 89.1(27) 2_756 . ?
C2 C2 C1 52.1(19) 2_756 2_756 ?
C1 C2 C1 119.5(10) . 2_756 ?
C02 C01 P1 117.8(3) . . ?
C03 C02 C01 114.2(4) . . ?
C02 C03 P2 113.2(3) . . ?
C16 C11 C12 118.6(5) . . ?
C16 C11 P1 122.6(4) . . ?
C12 C11 P1 118.8(4) . . ?
C11 C12 C13 120.0(6) . . ?
C14 C13 C12 120.5(6) . . ?
C15 C14 C13 120.4(7) . . ?
C14 C15 C16 120.2(7) . . ?
C11 C16 C15 120.4(6) . . ?
C22 C21 C26 117.1(5) . . ?
C22 C21 P1 118.4(4) . . ?
C26 C21 P1 124.4(4) . . ?
C23 C22 C21 121.6(5) . . ?
C22 C23 C24 120.7(5) . . ?
C25 C24 C23 118.9(6) . . ?
C24 C25 C26 121.5(5) . . ?
C21 C26 C25 120.2(5) . . ?
C32 C31 C36 118.3(5) . . ?
C32 C31 P2 120.2(4) . . ?
C36 C31 P2 121.2(4) . . ?
C31 C32 C33 119.8(6) . . ?
C34 C33 C32 121.9(7) . . ?
C33 C34 C35 118.5(8) . . ?
C34 C35 C36 121.9(7) . . ?
C35 C36 C31 119.6(6) . . ?
C46 C41 C42 119.4(5) . . ?
C46 C41 P2 120.0(4) . . ?
C42 C41 P2 120.2(4) . . ?
C43 C42 C41 119.8(5) . . ?
C44 C43 C42 120.4(5) . . ?
C43 C44 C45 120.6(5) . . ?
C44 C45 C46 119.8(5) . . ?
C45 C46 C41 120.0(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd P2 2.2889(11) . ?
Pd P1 2.2897(12) . ?
Pd S 2.3512(11) . ?
Pd S 2.3741(12) 2_756 ?
Pd Pd 3.2296(6) 2_756 ?
S C1 1.814(6) . ?
S Pd 2.3741(12) 2_756 ?
P1 C21 1.797(5) . ?
P1 C01 1.821(4) . ?
P1 C11 1.823(5) . ?
P2 C31 1.812(5) . ?
P2 C41 1.815(5) . ?
P2 C03 1.826(4) . ?
C1 C2 1.30(2) . ?
C1 C2 1.64(2) 2_756 ?
C2 C2 1.03(3) 2_756 ?
C2 C1 1.64(2) 2_756 ?
C01 C02 1.539(6) . ?
C02 C03 1.521(6) . ?
C11 C16 1.375(6) . ?
C11 C12 1.377(6) . ?
C12 C13 1.382(7) . ?
C13 C14 1.361(8) . ?
C14 C15 1.336(8) . ?
C15 C16 1.391(8) . ?
C21 C22 1.382(6) . ?
C21 C26 1.395(6) . ?
C22 C23 1.374(7) . ?
C23 C24 1.376(7) . ?
C24 C25 1.343(6) . ?
C25 C26 1.396(7) . ?
C31 C32 1.377(6) . ?
C31 C36 1.393(6) . ?
C32 C33 1.383(8) . ?
C33 C34 1.346(9) . ?
C34 C35 1.357(9) . ?
C35 C36 1.373(8) . ?
C41 C46 1.383(6) . ?
C41 C42 1.385(6) . ?
C42 C43 1.378(6) . ?
C43 C44 1.357(7) . ?
C44 C45 1.373(7) . ?
C45 C46 1.377(6) . ?
