#------------------------------------------------------------------------------
#$Date: 2017-07-06 05:16:44 +0300 (Thu, 06 Jul 2017) $
#$Revision: 198500 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/35/7043523.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_7043523
loop_
_publ_author_name
'Singh, Poornima'
'Singh, Ajai kumar'
_publ_section_title
;
 Palladium(II) complexes of N, N-diphenylacetamide based thio/selenoethers
 and flower shaped Pd16S7 and prismatic Pd17Se15 nano-particles tailored
 from them as catalysts for C−C and C−O coupling
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01279A
_journal_year                    2017
_chemical_formula_moiety         'C56 H48 Cl2 N4 O4 Pd S2, 2(C H Cl3)'
_chemical_formula_sum            'C58 H50 Cl8 N4 O4 Pd S2'
_chemical_formula_weight         1321.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc1n5d5d
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-12-26 deposited with the CCDC.
2017-07-05 downloaded from the CCDC.
;
_cell_angle_alpha                96.477(7)
_cell_angle_beta                 114.035(6)
_cell_angle_gamma                106.735(6)
_cell_formula_units_Z            1
_cell_length_a                   11.700(4)
_cell_length_b                   12.284(4)
_cell_length_c                   12.639(4)
_cell_measurement_reflns_used    4380
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.42
_cell_measurement_theta_min      2.28
_cell_volume                     1532.8(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0583
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14795
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.767
_exptl_absorpt_correction_T_max  0.810
_exptl_absorpt_correction_T_min  0.791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_meas      1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         5395
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0655
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0755P)²+2.5403P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1624
_refine_ls_wR_factor_ref         0.1689
_reflns_number_gt                4590
_reflns_number_total             5395
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt01279a2.cif
_cod_data_source_block           sn812m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               7043523
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.5000 0.0000 0.5000 0.0355(2) Uani 1 2 d S
S1 S 0.45320(12) 0.13509(11) 0.39033(12) 0.0421(3) Uani 1 1 d .
Cl1 Cl 0.71934(13) 0.09910(13) 0.54543(15) 0.0599(4) Uani 1 1 d .
O2 O 0.4291(4) 0.3828(3) 0.3722(4) 0.0561(10) Uani 1 1 d .
N2 N 0.6571(4) 0.4431(3) 0.4589(4) 0.0429(10) Uani 1 1 d .
O1 O 0.2426(4) -0.0340(4) 0.1768(4) 0.0573(10) Uani 1 1 d .
N1 N 0.0580(4) -0.0233(4) 0.1907(4) 0.0435(10) Uani 1 1 d .
C15 C 0.5289(5) 0.2753(4) 0.5043(5) 0.0470(12) Uani 1 1 d .
H15A H 0.4758 0.2765 0.5463 0.056 Uiso 1 1 calc R
H15B H 0.6193 0.2859 0.5624 0.056 Uiso 1 1 calc R
C16 C 0.5329(5) 0.3733(4) 0.4405(5) 0.0428(12) Uani 1 1 d .
Cl2 Cl 0.5247(4) 0.8926(4) 0.2188(4) 0.222(2) Uani 1 1 d .
C6 C 0.0013(5) 0.0398(5) 0.2457(5) 0.0456(12) Uani 1 1 d .
C23 C 0.7809(5) 0.4493(4) 0.5554(5) 0.0440(12) Uani 1 1 d .
C14 C 0.2775(5) 0.1183(4) 0.3346(5) 0.0444(12) Uani 1 1 d .
H14A H 0.2503 0.1072 0.3969 0.053 Uiso 1 1 calc R
H14B H 0.2652 0.1885 0.3120 0.053 Uiso 1 1 calc R
C7 C -0.0361(5) -0.1305(5) 0.0981(4) 0.0461(12) Uani 1 1 d .
C13 C 0.1923(5) 0.0121(4) 0.2265(5) 0.0453(12) Uani 1 1 d .
C17 C 0.6663(5) 0.5220(5) 0.3842(5) 0.0483(13) Uani 1 1 d .
C24 C 0.8135(6) 0.4961(5) 0.6726(6) 0.0598(15) Uani 1 1 d .
H24 H 0.7557 0.5240 0.6905 0.072 Uiso 1 1 calc R
C5 C -0.0458(6) -0.0070(5) 0.3198(5) 0.0566(14) Uani 1 1 d .
H5 H -0.0360 -0.0763 0.3373 0.068 Uiso 1 1 calc R
C8 C -0.0105(7) -0.2334(5) 0.0991(6) 0.0632(16) Uani 1 1 d .
H8 H 0.0697 -0.2343 0.1570 0.076 Uiso 1 1 calc R
C28 C 0.8670(6) 0.4115(5) 0.5281(6) 0.0612(15) Uani 1 1 d .
H28 H 0.8453 0.3818 0.4485 0.073 Uiso 1 1 calc R
C12 C -0.1561(6) -0.1307(5) 0.0128(5) 0.0580(15) Uani 1 1 d .
H12 H -0.1732 -0.0613 0.0125 0.070 Uiso 1 1 calc R
C10 C -0.2272(7) -0.3360(6) -0.0734(6) 0.075(2) Uani 1 1 d .
H10 H -0.2916 -0.4049 -0.1314 0.090 Uiso 1 1 calc R
C18 C 0.7308(6) 0.6416(5) 0.4352(7) 0.0632(16) Uani 1 1 d .
H18 H 0.7638 0.6712 0.5172 0.076 Uiso 1 1 calc R
C22 C 0.6184(7) 0.4796(7) 0.2643(6) 0.0741(19) Uani 1 1 d .
H22 H 0.5741 0.3990 0.2290 0.089 Uiso 1 1 calc R
C9 C -0.1078(8) -0.3358(6) 0.0114(6) 0.077(2) Uani 1 1 d .
H9 H -0.0914 -0.4055 0.0103 0.092 Uiso 1 1 calc R
C1 C -0.0097(6) 0.1437(5) 0.2211(6) 0.0632(16) Uani 1 1 d .
H1 H 0.0225 0.1764 0.1712 0.076 Uiso 1 1 calc R
C26 C 1.0205(6) 0.4637(7) 0.7372(7) 0.077(2) Uani 1 1 d .
H26 H 1.1021 0.4695 0.7987 0.093 Uiso 1 1 calc R
C11 C -0.2496(7) -0.2323(7) -0.0708(6) 0.075(2) Uani 1 1 d .
H11 H -0.3305 -0.2316 -0.1276 0.091 Uiso 1 1 calc R
C27 C 0.9880(7) 0.4181(7) 0.6213(8) 0.077(2) Uani 1 1 d .
H27 H 1.0465 0.3912 0.6038 0.093 Uiso 1 1 calc R
C4 C -0.1066(7) 0.0466(6) 0.3681(7) 0.0740(19) Uani 1 1 d .
H4 H -0.1395 0.0133 0.4174 0.089 Uiso 1 1 calc R
C19 C 0.7470(8) 0.7172(7) 0.3664(9) 0.084(2) Uani 1 1 d .
H19 H 0.7914 0.7978 0.4016 0.101 Uiso 1 1 calc R
C3 C -0.1194(7) 0.1485(7) 0.3444(8) 0.083(2) Uani 1 1 d .
H3 H -0.1618 0.1846 0.3770 0.100 Uiso 1 1 calc R
C25 C 0.9334(7) 0.5011(7) 0.7636(6) 0.079(2) Uani 1 1 d .
H25 H 0.9550 0.5302 0.8433 0.095 Uiso 1 1 calc R
C2 C -0.0704(8) 0.1986(6) 0.2730(8) 0.087(2) Uani 1 1 d .
H2 H -0.0775 0.2696 0.2589 0.105 Uiso 1 1 calc R
Cl4 Cl 0.3168(7) 0.6858(5) 0.1381(8) 0.299(4) Uani 1 1 d .
C20 C 0.6976(8) 0.6736(8) 0.2459(9) 0.091(3) Uani 1 1 d .
H20 H 0.7067 0.7251 0.1987 0.109 Uiso 1 1 calc R
C21 C 0.6353(8) 0.5559(10) 0.1942(7) 0.099(3) Uani 1 1 d .
H21 H 0.6041 0.5266 0.1124 0.118 Uiso 1 1 calc R
Cl3 Cl 0.3837(9) 0.7689(9) -0.0224(5) 0.382(6) Uani 1 1 d .
C36 C 0.3767(10) 0.8133(9) 0.1012(10) 0.124(4) Uani 1 1 d .
H36 H 0.3150 0.8559 0.0870 0.148 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'
N N 0.0061 0.0033 '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'
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
Cl1 Pd1 Cl1 180.000(1) 2_656 .
Cl1 Pd1 S1 94.79(5) 2_656 .
Cl1 Pd1 S1 85.21(5) . .
Cl1 Pd1 S1 85.21(5) 2_656 2_656
Cl1 Pd1 S1 94.79(5) . 2_656
S1 Pd1 S1 180.00(6) . 2_656
C14 S1 C15 98.4(2) . .
C14 S1 Pd1 110.65(18) . .
C15 S1 Pd1 104.24(18) . .
C16 N2 C23 123.6(4) . .
C16 N2 C17 118.9(4) . .
C23 N2 C17 117.3(4) . .
C13 N1 C6 122.6(4) . .
C13 N1 C7 121.4(4) . .
C6 N1 C7 115.9(4) . .
C16 C15 S1 107.7(4) . .
O2 C16 N2 123.1(5) . .
O2 C16 C15 120.6(4) . .
N2 C16 C15 116.2(4) . .
C5 C6 C1 120.3(5) . .
C5 C6 N1 119.0(5) . .
C1 C6 N1 120.6(5) . .
C28 C23 C24 120.9(5) . .
C28 C23 N2 118.7(5) . .
C24 C23 N2 120.4(5) . .
C13 C14 S1 108.6(4) . .
C12 C7 C8 120.2(5) . .
C12 C7 N1 119.0(5) . .
C8 C7 N1 120.6(5) . .
O1 C13 N1 124.3(5) . .
O1 C13 C14 121.5(5) . .
N1 C13 C14 114.2(5) . .
C22 C17 C18 119.2(6) . .
C22 C17 N2 120.7(5) . .
C18 C17 N2 119.9(5) . .
C23 C24 C25 119.1(6) . .
C4 C5 C6 120.8(6) . .
C7 C8 C9 118.4(6) . .
C23 C28 C27 119.1(6) . .
C11 C12 C7 120.0(6) . .
C9 C10 C11 118.6(6) . .
C19 C18 C17 120.7(7) . .
C17 C22 C21 120.3(7) . .
C10 C9 C8 121.4(7) . .
C6 C1 C2 118.2(6) . .
C27 C26 C25 120.1(6) . .
C12 C11 C10 121.4(6) . .
C26 C27 C28 120.4(6) . .
C3 C4 C5 119.9(7) . .
C20 C19 C18 119.6(7) . .
C4 C3 C2 120.5(7) . .
C26 C25 C24 120.4(7) . .
C3 C2 C1 120.3(6) . .
C21 C20 C19 120.6(7) . .
C20 C21 C22 119.5(8) . .
Cl3 C36 Cl2 114.9(7) . .
Cl3 C36 Cl4 104.7(7) . .
Cl2 C36 Cl4 105.4(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 Cl1 2.2892(15) 2_656
Pd1 Cl1 2.2892(15) .
Pd1 S1 2.3235(14) .
Pd1 S1 2.3235(14) 2_656
S1 C14 1.819(5) .
S1 C15 1.830(5) .
O2 C16 1.218(6) .
N2 C16 1.365(6) .
N2 C23 1.438(6) .
N2 C17 1.439(7) .
O1 C13 1.213(6) .
N1 C13 1.359(7) .
N1 C6 1.441(7) .
N1 C7 1.443(6) .
C15 C16 1.523(7) .
Cl2 C36 1.662(10) .
C6 C5 1.367(8) .
C6 C1 1.376(8) .
C23 C28 1.366(8) .
C23 C24 1.376(8) .
C14 C13 1.517(7) .
C7 C12 1.378(8) .
C7 C8 1.380(8) .
C17 C22 1.357(9) .
C17 C18 1.377(8) .
C24 C25 1.384(9) .
C5 C4 1.359(9) .
C8 C9 1.393(8) .
C28 C27 1.397(9) .
C12 C11 1.359(9) .
C10 C9 1.370(10) .
C10 C11 1.372(10) .
C18 C19 1.367(9) .
C22 C21 1.389(10) .
C1 C2 1.394(9) .
C26 C27 1.357(10) .
C26 C25 1.369(10) .
C4 C3 1.354(10) .
C19 C20 1.365(12) .
C3 C2 1.366(11) .
Cl4 C36 1.722(13) .
C20 C21 1.357(12) .
Cl3 C36 1.638(11) .
