#------------------------------------------------------------------------------
#$Date: 2016-10-08 01:16:13 +0300 (Sat, 08 Oct 2016) $
#$Revision: 187113 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/02/7040243.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_7040243
loop_
_publ_author_name
'Wächtler, Erik'
'Gericke, Robert'
'Brendler, Erica'
'Gerke, Birgit'
'Langer, Thorsten'
'Pöttgen, Rainer'
'Zhechkov, Lyuben'
'Heine, Thomas'
'Wagler, Jörg'
_publ_section_title
;
 Group 10-group 14 metal complexes [E-TM](IV): the role of the group 14
 site as an L, X and Z-type ligand.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14252
_journal_page_last               14264
_journal_paper_doi               10.1039/c6dt01621a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C28 H41 Cl2 N2 P Pd S2 Sn'
_chemical_formula_sum            'C28 H41 Cl2 N2 P Pd S2 Sn'
_chemical_formula_weight         796.71
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-08-03 deposited with the CCDC.
2016-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 109.724(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.2710(6)
_cell_length_b                   16.4657(8)
_cell_length_c                   12.0613(8)
_cell_measurement_reflns_used    11375
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.30
_cell_measurement_theta_min      2.47
_cell_volume                     1546.23(18)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'ORTEP32 (Farugia)'
_computing_publication_material  'Ciftab (Sheldrick)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       '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  0.0617
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14914
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    1.770
_exptl_absorpt_correction_T_max  0.9414
_exptl_absorpt_correction_T_min  0.7810
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   xshape
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       piece
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         3492
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0303
_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)+(0.0330P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0613
_refine_ls_wR_factor_ref         0.0665
_reflns_number_gt                2663
_reflns_number_total             3492
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt01621a2.cif
_cod_data_source_block           9
_cod_depositor_comments
'Adding full bibliography for 7040238--7040250.cif.'
_cod_original_cell_volume        1546.23(17)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7040243
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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
Sn1 Sn 0.71405(4) 0.2500 0.57647(3) 0.02114(9) Uani 1 2 d S
Pd1 Pd 0.61771(4) 0.2500 0.75388(3) 0.01819(9) Uani 1 2 d S
Cl1 Cl 0.97986(14) 0.2500 0.54003(10) 0.0291(3) Uani 1 2 d S
Cl2 Cl 0.52352(16) 0.2500 0.37690(11) 0.0343(3) Uani 1 2 d S
S1 S 0.61889(11) 0.11067(5) 0.75380(7) 0.02609(18) Uani 1 1 d .
P1 P 0.51345(14) 0.2500 0.91550(10) 0.0171(2) Uani 1 2 d S
N1 N 0.7238(3) 0.10916(17) 0.5623(2) 0.0241(6) Uani 1 1 d .
C1 C 0.6784(4) 0.0663(2) 0.6419(3) 0.0235(7) Uani 1 1 d .
C2 C 0.6759(4) -0.0193(2) 0.6373(3) 0.0263(7) Uani 1 1 d .
H2 H 0.6414 -0.0496 0.6925 0.032 Uiso 1 1 calc R
C3 C 0.7237(4) -0.0591(2) 0.5525(3) 0.0310(8) Uani 1 1 d .
H3 H 0.7233 -0.1167 0.5489 0.037 Uiso 1 1 calc R
C4 C 0.7726(5) -0.0131(2) 0.4722(3) 0.0349(8) Uani 1 1 d .
H4 H 0.8069 -0.0391 0.4134 0.042 Uiso 1 1 calc R
C5 C 0.7706(4) 0.0697(2) 0.4789(3) 0.0302(8) Uani 1 1 d .
H5 H 0.8030 0.1008 0.4234 0.036 Uiso 1 1 calc R
C6 C 0.3877(4) 0.15797(18) 0.9200(3) 0.0201(6) Uani 1 1 d .
H6 H 0.4667 0.1117 0.9214 0.024 Uiso 1 1 calc R
C7 C 0.3348(5) 0.1451(2) 1.0294(3) 0.0296(8) Uani 1 1 d .
H7A H 0.4360 0.1524 1.1015 0.036 Uiso 1 1 calc R
H7B H 0.2476 0.1860 1.0304 0.036 Uiso 1 1 calc R
C8 C 0.2615(5) 0.0603(2) 1.0283(3) 0.0295(7) Uani 1 1 d .
H8A H 0.2236 0.0537 1.0974 0.035 Uiso 1 1 calc R
H8B H 0.3522 0.0196 1.0345 0.035 Uiso 1 1 calc R
C9 C 0.1101(4) 0.0452(2) 0.9160(3) 0.0268(7) Uani 1 1 d .
H9A H 0.0145 0.0820 0.9141 0.032 Uiso 1 1 calc R
H9B H 0.0696 -0.0114 0.9157 0.032 Uiso 1 1 calc R
C10 C 0.1599(4) 0.0595(2) 0.8066(3) 0.0262(7) Uani 1 1 d .
H10A H 0.2469 0.0190 0.8041 0.031 Uiso 1 1 calc R
H10B H 0.0576 0.0525 0.7351 0.031 Uiso 1 1 calc R
C11 C 0.2322(4) 0.14470(19) 0.8079(3) 0.0236(7) Uani 1 1 d .
H11A H 0.1423 0.1853 0.8044 0.028 Uiso 1 1 calc R
H11B H 0.2673 0.1523 0.7378 0.028 Uiso 1 1 calc R
C12 C 0.6880(6) 0.2500 1.0603(4) 0.0211(9) Uani 1 2 d S
H12 H 0.6313 0.2500 1.1216 0.025 Uiso 1 2 calc SR
C13 C 0.7981(5) 0.1739(2) 1.0805(3) 0.0356(9) Uani 1 1 d .
H13A H 0.8557 0.1710 1.0208 0.043 Uiso 1 1 calc R
H13B H 0.7242 0.1254 1.0714 0.043 Uiso 1 1 calc R
C14 C 0.9332(5) 0.1744(2) 1.2035(3) 0.0382(9) Uani 1 1 d .
H14A H 0.8750 0.1706 1.2628 0.046 Uiso 1 1 calc R
H14B H 1.0077 0.1261 1.2124 0.046 Uiso 1 1 calc R
C15 C 1.0436(7) 0.2500 1.2270(5) 0.0351(12) Uani 1 2 d S
H15A H 1.1154 0.2500 1.1759 0.042 Uiso 1 2 calc SR
H15B H 1.1211 0.2500 1.3100 0.042 Uiso 1 2 calc SR
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 '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'
Pd Pd -0.9988 1.0072 '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'
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
N1 Sn1 N1 169.55(13) 4_565 .
N1 Sn1 Cl1 85.96(7) 4_565 .
N1 Sn1 Cl1 85.96(7) . .
N1 Sn1 Cl2 87.34(7) 4_565 .
N1 Sn1 Cl2 87.34(7) . .
Cl1 Sn1 Cl2 98.62(4) . .
N1 Sn1 Pd1 95.21(7) 4_565 .
N1 Sn1 Pd1 95.21(7) . .
Cl1 Sn1 Pd1 137.02(3) . .
Cl2 Sn1 Pd1 124.36(3) . .
S1 Pd1 S1 179.49(5) 4_565 .
S1 Pd1 P1 90.18(2) 4_565 .
S1 Pd1 P1 90.18(2) . .
S1 Pd1 Sn1 89.83(2) 4_565 .
S1 Pd1 Sn1 89.83(2) . .
P1 Pd1 Sn1 177.38(3) . .
C1 S1 Pd1 114.95(12) . .
C6 P1 C6 110.1(2) . 4_565
C6 P1 C12 103.83(13) . .
C6 P1 C12 103.83(13) 4_565 .
C6 P1 Pd1 112.75(10) . .
C6 P1 Pd1 112.75(10) 4_565 .
C12 P1 Pd1 112.91(15) . .
C1 N1 C5 119.7(3) . .
C1 N1 Sn1 116.5(2) . .
C5 N1 Sn1 123.8(2) . .
N1 C1 C2 120.1(3) . .
N1 C1 S1 123.5(2) . .
C2 C1 S1 116.4(3) . .
C3 C2 C1 119.9(3) . .
C3 C2 H2 120.0 . .
C1 C2 H2 120.0 . .
C2 C3 C4 118.8(3) . .
C2 C3 H3 120.6 . .
C4 C3 H3 120.6 . .
C5 C4 C3 119.3(3) . .
C5 C4 H4 120.4 . .
C3 C4 H4 120.4 . .
N1 C5 C4 122.2(3) . .
N1 C5 H5 118.9 . .
C4 C5 H5 118.9 . .
C11 C6 C7 109.9(3) . .
C11 C6 P1 113.8(2) . .
C7 C6 P1 117.6(2) . .
C11 C6 H6 104.7 . .
C7 C6 H6 104.7 . .
P1 C6 H6 104.7 . .
C8 C7 C6 110.3(3) . .
C8 C7 H7A 109.6 . .
C6 C7 H7A 109.6 . .
C8 C7 H7B 109.6 . .
C6 C7 H7B 109.6 . .
H7A C7 H7B 108.1 . .
C7 C8 C9 111.3(3) . .
C7 C8 H8A 109.4 . .
C9 C8 H8A 109.4 . .
C7 C8 H8B 109.4 . .
C9 C8 H8B 109.4 . .
H8A C8 H8B 108.0 . .
C8 C9 C10 111.3(3) . .
C8 C9 H9A 109.4 . .
C10 C9 H9A 109.4 . .
C8 C9 H9B 109.4 . .
C10 C9 H9B 109.4 . .
H9A C9 H9B 108.0 . .
C11 C10 C9 110.7(3) . .
C11 C10 H10A 109.5 . .
C9 C10 H10A 109.5 . .
C11 C10 H10B 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 108.1 . .
C10 C11 C6 110.4(3) . .
C10 C11 H11A 109.6 . .
C6 C11 H11A 109.6 . .
C10 C11 H11B 109.6 . .
C6 C11 H11B 109.6 . .
H11A C11 H11B 108.1 . .
C13 C12 C13 111.0(4) 4_565 .
C13 C12 P1 112.7(2) 4_565 .
C13 C12 P1 112.7(2) . .
C13 C12 H12 106.7 4_565 .
C13 C12 H12 106.7 . .
P1 C12 H12 106.7 . .
C12 C13 C14 110.8(3) . .
C12 C13 H13A 109.5 . .
C14 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
C14 C13 H13B 109.5 . .
H13A C13 H13B 108.1 . .
C15 C14 C13 112.6(3) . .
C15 C14 H14A 109.1 . .
C13 C14 H14A 109.1 . .
C15 C14 H14B 109.1 . .
C13 C14 H14B 109.1 . .
H14A C14 H14B 107.8 . .
C14 C15 C14 110.7(4) . 4_565
C14 C15 H15A 109.5 . .
C14 C15 H15A 109.5 4_565 .
C14 C15 H15B 109.5 . .
C14 C15 H15B 109.5 4_565 .
H15A C15 H15B 108.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 N1 2.329(3) 4_565
Sn1 N1 2.329(3) .
Sn1 Cl1 2.3831(12) .
Sn1 Cl2 2.3911(12) .
Sn1 Pd1 2.5228(5) .
Pd1 S1 2.2941(8) 4_565
Pd1 S1 2.2941(8) .
Pd1 P1 2.3829(12) .
S1 C1 1.745(3) .
P1 C6 1.849(3) .
P1 C6 1.849(3) 4_565
P1 C12 1.853(4) .
N1 C1 1.344(4) .
N1 C5 1.359(4) .
C1 C2 1.410(5) .
C2 C3 1.380(5) .
C2 H2 0.9500 .
C3 C4 1.392(5) .
C3 H3 0.9500 .
C4 C5 1.367(5) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C6 C11 1.536(4) .
C6 C7 1.539(4) .
C6 H6 1.0000 .
C7 C8 1.521(5) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.523(5) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.527(5) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C11 1.522(4) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C13 1.519(4) 4_565
C12 C13 1.519(4) .
C12 H12 1.0000 .
C13 C14 1.526(5) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.513(5) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C14 1.513(5) 4_565
C15 H15A 0.9900 .
C15 H15B 0.9900 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 Sn1 Pd1 S1 0.15(7) 4_565 4_565
N1 Sn1 Pd1 S1 179.48(7) . 4_565
Cl1 Sn1 Pd1 S1 89.81(2) . 4_565
Cl2 Sn1 Pd1 S1 -90.19(2) . 4_565
N1 Sn1 Pd1 S1 -179.48(7) 4_565 .
N1 Sn1 Pd1 S1 -0.15(7) . .
Cl1 Sn1 Pd1 S1 -89.81(2) . .
Cl2 Sn1 Pd1 S1 90.19(2) . .
P1 Pd1 S1 C1 176.99(12) . .
Sn1 Pd1 S1 C1 -0.39(12) . .
S1 Pd1 P1 C6 152.88(11) 4_565 .
S1 Pd1 P1 C6 -27.48(12) . .
S1 Pd1 P1 C6 27.48(12) 4_565 4_565
S1 Pd1 P1 C6 -152.88(12) . 4_565
S1 Pd1 P1 C12 -89.82(2) 4_565 .
S1 Pd1 P1 C12 89.82(2) . .
N1 Sn1 N1 C1 177.2(6) 4_565 .
Cl1 Sn1 N1 C1 137.8(2) . .
Cl2 Sn1 N1 C1 -123.4(2) . .
Pd1 Sn1 N1 C1 0.9(2) . .
N1 Sn1 N1 C5 -3.4(9) 4_565 .
Cl1 Sn1 N1 C5 -42.8(3) . .
Cl2 Sn1 N1 C5 56.0(3) . .
Pd1 Sn1 N1 C5 -179.7(3) . .
C5 N1 C1 C2 -1.3(5) . .
Sn1 N1 C1 C2 178.1(2) . .
C5 N1 C1 S1 179.1(3) . .
Sn1 N1 C1 S1 -1.4(3) . .
Pd1 S1 C1 N1 1.3(3) . .
Pd1 S1 C1 C2 -178.3(2) . .
N1 C1 C2 C3 1.4(5) . .
S1 C1 C2 C3 -179.0(3) . .
C1 C2 C3 C4 -0.4(5) . .
C2 C3 C4 C5 -0.5(5) . .
C1 N1 C5 C4 0.3(5) . .
Sn1 N1 C5 C4 -179.1(3) . .
C3 C4 C5 N1 0.6(6) . .
C6 P1 C6 C11 69.0(3) 4_565 .
C12 P1 C6 C11 179.6(2) . .
Pd1 P1 C6 C11 -57.8(2) . .
C6 P1 C6 C7 -61.5(3) 4_565 .
C12 P1 C6 C7 49.1(3) . .
Pd1 P1 C6 C7 171.7(2) . .
C11 C6 C7 C8 57.9(4) . .
P1 C6 C7 C8 -169.9(2) . .
C6 C7 C8 C9 -56.7(4) . .
C7 C8 C9 C10 55.8(4) . .
C8 C9 C10 C11 -55.9(4) . .
C9 C10 C11 C6 57.4(3) . .
C7 C6 C11 C10 -58.4(3) . .
P1 C6 C11 C10 167.3(2) . .
C6 P1 C12 C13 -174.3(3) . 4_565
C6 P1 C12 C13 -59.1(3) 4_565 4_565
Pd1 P1 C12 C13 63.3(3) . 4_565
C6 P1 C12 C13 59.1(3) . .
C6 P1 C12 C13 174.3(3) 4_565 .
Pd1 P1 C12 C13 -63.3(3) . .
C13 C12 C13 C14 55.9(5) 4_565 .
P1 C12 C13 C14 -176.7(3) . .
C12 C13 C14 C15 -55.2(5) . .
C13 C14 C15 C14 53.6(6) . 4_565
