#------------------------------------------------------------------------------
#$Date: 2018-09-26 06:29:44 +0300 (Wed, 26 Sep 2018) $
#$Revision: 211175 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/31/8103194.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_8103194
loop_
_publ_author_name
'Li-Na Cui'
'Zhong-Feng Li'
'Jin Wen'
'Yu-Han Jiang'
'Qiong-Hua Jin'
'Hui-Li Gong'
_publ_section_title
;
 Crystal structure of bis(triphenylphospine-?P)-dichloropalladium(II) ---
 acetonitrile (1:1), [PdCl2(C18H15P)2] • CH3CN
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              591
_journal_volume                  226
_journal_year                    2011
_chemical_formula_sum            'C38 H33 Cl2 N P2 Pd'
_chemical_formula_weight         742.89
_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                 92.3720(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0560(11)
_cell_length_b                   14.3931(13)
_cell_length_c                   20.0019(19)
_cell_measurement_reflns_used    3149
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.391
_cell_measurement_theta_min      2.395
_cell_volume                     3467.8(6)
_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_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  0.1069
_diffrn_reflns_av_sigmaI/netI    0.1129
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8090
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    0.809
_exptl_absorpt_correction_T_max  0.7934
_exptl_absorpt_correction_T_min  0.7649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.757
_refine_diff_density_min         -1.087
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         3044
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1030
_refine_ls_R_factor_gt           0.0689
_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)+(0.0482P)²+35.0376P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1527
_refine_ls_wR_factor_ref         0.1812
_reflns_number_gt                2129
_reflns_number_total             3044
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3479.cff
_cod_data_source_block           110118e
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               8103194
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 0.5000 0.25723(5) 0.2500 0.0355(3) Uani 1 2 d S
Cl1 Cl 0.6760(3) 0.25675(17) 0.20048(13) 0.0866(9) Uani 1 1 d .
P1 P 0.40558(14) 0.25503(11) 0.14505(8) 0.0317(4) Uani 1 1 d .
N1 N 0.028(2) 0.067(3) 0.238(8) 0.38(5) Uani 0.50 1 d P
C1 C 0.4824(6) 0.2783(5) 0.0693(3) 0.0384(16) Uani 1 1 d .
C2 C 0.4604(8) 0.3562(6) 0.0306(4) 0.055(2) Uani 1 1 d .
H2 H 0.4081 0.3993 0.0436 0.066 Uiso 1 1 calc R
C3 C 0.5168(9) 0.3701(7) -0.0282(4) 0.071(3) Uani 1 1 d .
H3 H 0.5024 0.4227 -0.0542 0.086 Uiso 1 1 calc R
C4 C 0.5922(8) 0.3069(7) -0.0473(4) 0.068(3) Uani 1 1 d .
H4 H 0.6289 0.3156 -0.0868 0.082 Uiso 1 1 calc R
C5 C 0.6146(8) 0.2305(7) -0.0088(5) 0.070(3) Uani 1 1 d .
H5 H 0.6670 0.1875 -0.0220 0.084 Uiso 1 1 calc R
C6 C 0.5602(7) 0.2163(6) 0.0499(4) 0.055(2) Uani 1 1 d .
H6 H 0.5768 0.1644 0.0762 0.066 Uiso 1 1 calc R
C7 C 0.3460(6) 0.1398(4) 0.1265(3) 0.0360(15) Uani 1 1 d .
C8 C 0.3185(8) 0.1121(5) 0.0626(4) 0.058(2) Uani 1 1 d .
H8 H 0.3313 0.1516 0.0270 0.070 Uiso 1 1 calc R
C9 C 0.2715(9) 0.0255(6) 0.0504(4) 0.064(2) Uani 1 1 d .
H9 H 0.2528 0.0077 0.0067 0.077 Uiso 1 1 calc R
C10 C 0.2525(8) -0.0341(6) 0.1019(4) 0.060(2) Uani 1 1 d .
H10 H 0.2196 -0.0916 0.0937 0.071 Uiso 1 1 calc R
C11 C 0.2828(10) -0.0072(6) 0.1655(4) 0.078(3) Uani 1 1 d .
H11 H 0.2728 -0.0478 0.2009 0.093 Uiso 1 1 calc R
C12 C 0.3284(9) 0.0800(5) 0.1779(4) 0.065(3) Uani 1 1 d .
H12 H 0.3472 0.0977 0.2216 0.078 Uiso 1 1 calc R
C13 C 0.2939(6) 0.3385(5) 0.1418(3) 0.0375(16) Uani 1 1 d .
C14 C 0.1853(7) 0.3163(6) 0.1209(4) 0.059(2) Uani 1 1 d .
H14 H 0.1670 0.2560 0.1080 0.071 Uiso 1 1 calc R
C15 C 0.1047(9) 0.3856(8) 0.1195(5) 0.079(3) Uani 1 1 d .
H15 H 0.0325 0.3708 0.1052 0.095 Uiso 1 1 calc R
C16 C 0.1286(11) 0.4741(8) 0.1387(5) 0.082(3) Uani 1 1 d .
H16 H 0.0729 0.5187 0.1383 0.099 Uiso 1 1 calc R
C17 C 0.2356(10) 0.4976(6) 0.1587(4) 0.068(3) Uani 1 1 d .
H17 H 0.2524 0.5588 0.1703 0.081 Uiso 1 1 calc R
C18 C 0.3192(8) 0.4299(5) 0.1618(4) 0.0497(19) Uani 1 1 d .
H18 H 0.3909 0.4454 0.1769 0.060 Uiso 1 1 calc R
C20 C 0.0000 0.2435(19) 0.2500 0.154(10) Uani 1 2 d S
H20A H -0.0550 0.2658 0.2178 0.231 Uiso 0.50 1 calc PR
H20B H 0.0718 0.2658 0.2385 0.231 Uiso 0.50 1 calc PR
H20C H -0.0168 0.2658 0.2937 0.231 Uiso 0.50 1 calc PR
C19 C 0.0000 0.141(2) 0.2500 0.158(11) Uani 1 2 d S
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'
P P 0.1023 0.0942 '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
P1 Pd1 P1 178.45(8) 2_655 .
P1 Pd1 Cl1 92.04(7) 2_655 2_655
P1 Pd1 Cl1 87.96(7) . 2_655
P1 Pd1 Cl1 87.96(7) 2_655 .
P1 Pd1 Cl1 92.04(7) . .
Cl1 Pd1 Cl1 179.66(12) 2_655 .
C13 P1 C7 108.0(3) . .
C13 P1 C1 104.5(3) . .
C7 P1 C1 101.8(3) . .
C13 P1 Pd1 110.9(2) . .
C7 P1 Pd1 111.3(2) . .
C1 P1 Pd1 119.5(2) . .
N1 N1 C19 68(5) 2 .
C6 C1 C2 119.3(7) . .
C6 C1 P1 119.4(5) . .
C2 C1 P1 121.2(6) . .
C1 C2 C3 120.0(8) . .
C1 C2 H2 120.0 . .
C3 C2 H2 120.0 . .
C4 C3 C2 119.9(8) . .
C4 C3 H3 120.1 . .
C2 C3 H3 120.1 . .
C3 C4 C5 120.1(9) . .
C3 C4 H4 119.9 . .
C5 C4 H4 119.9 . .
C4 C5 C6 120.6(9) . .
C4 C5 H5 119.7 . .
C6 C5 H5 119.7 . .
C1 C6 C5 120.1(8) . .
C1 C6 H6 120.0 . .
C5 C6 H6 120.0 . .
C12 C7 C8 118.7(7) . .
C12 C7 P1 119.3(5) . .
C8 C7 P1 122.0(5) . .
C7 C8 C9 120.6(7) . .
C7 C8 H8 119.7 . .
C9 C8 H8 119.7 . .
C10 C9 C8 120.7(7) . .
C10 C9 H9 119.6 . .
C8 C9 H9 119.6 . .
C11 C10 C9 118.6(8) . .
C11 C10 H10 120.7 . .
C9 C10 H10 120.7 . .
C10 C11 C12 120.7(8) . .
C10 C11 H11 119.6 . .
C12 C11 H11 119.6 . .
C7 C12 C11 120.6(7) . .
C7 C12 H12 119.7 . .
C11 C12 H12 119.7 . .
C14 C13 C18 119.3(7) . .
C14 C13 P1 123.3(6) . .
C18 C13 P1 117.4(6) . .
C15 C14 C13 119.2(9) . .
C15 C14 H14 120.4 . .
C13 C14 H14 120.4 . .
C16 C15 C14 121.8(11) . .
C16 C15 H15 119.1 . .
C14 C15 H15 119.1 . .
C15 C16 C17 119.9(10) . .
C15 C16 H16 120.0 . .
C17 C16 H16 120.0 . .
C16 C17 C18 120.3(9) . .
C16 C17 H17 119.8 . .
C18 C17 H17 119.8 . .
C17 C18 C13 119.4(8) . .
C17 C18 H18 120.3 . .
C13 C18 H18 120.3 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
N1 C19 N1 43(9) 2 .
N1 C19 C20 158(5) 2 .
N1 C19 C20 158(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 P1 2.3463(15) 2_655
Pd1 P1 2.3463(15) .
Pd1 Cl1 2.379(4) 2_655
Pd1 Cl1 2.379(4) .
P1 C13 1.804(7) .
P1 C7 1.839(6) .
P1 C1 1.839(7) .
N1 N1 0.9(2) 2
N1 C19 1.15(5) .
C1 C6 1.362(10) .
C1 C2 1.382(10) .
C2 C3 1.396(12) .
C2 H2 0.9300 .
C3 C4 1.352(13) .
C3 H3 0.9300 .
C4 C5 1.364(13) .
C4 H4 0.9300 .
C5 C6 1.383(12) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 C12 1.364(10) .
C7 C8 1.367(9) .
C8 C9 1.386(11) .
C8 H8 0.9300 .
C9 C10 1.366(12) .
C9 H9 0.9300 .
C10 C11 1.366(11) .
C10 H10 0.9300 .
C11 C12 1.389(11) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C14 1.395(11) .
C13 C18 1.406(10) .
C14 C15 1.392(12) .
C14 H14 0.9300 .
C15 C16 1.357(15) .
C15 H15 0.9300 .
C16 C17 1.377(15) .
C16 H16 0.9300 .
C17 C18 1.402(12) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C20 C19 1.47(3) .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C19 N1 1.15(5) 2
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
P1 Pd1 P1 C13 135.9(3) 2_655
Cl1 Pd1 P1 C13 46.0(3) 2_655
Cl1 Pd1 P1 C13 -134.3(3) .
P1 Pd1 P1 C7 15.7(2) 2_655
Cl1 Pd1 P1 C7 -74.2(3) 2_655
Cl1 Pd1 P1 C7 105.5(3) .
P1 Pd1 P1 C1 -102.5(3) 2_655
Cl1 Pd1 P1 C1 167.6(3) 2_655
Cl1 Pd1 P1 C1 -12.7(3) .
C13 P1 C1 C6 -168.0(6) .
C7 P1 C1 C6 -55.7(7) .
Pd1 P1 C1 C6 67.3(6) .
C13 P1 C1 C2 10.1(7) .
C7 P1 C1 C2 122.4(6) .
Pd1 P1 C1 C2 -114.6(6) .
C6 C1 C2 C3 0.8(12) .
P1 C1 C2 C3 -177.3(7) .
C1 C2 C3 C4 0.5(14) .
C2 C3 C4 C5 -1.0(15) .
C3 C4 C5 C6 0.4(15) .
C2 C1 C6 C5 -1.4(12) .
P1 C1 C6 C5 176.7(7) .
C4 C5 C6 C1 0.8(14) .
C13 P1 C7 C12 -100.9(7) .
C1 P1 C7 C12 149.4(7) .
Pd1 P1 C7 C12 21.0(8) .
C13 P1 C7 C8 79.0(7) .
C1 P1 C7 C8 -30.7(8) .
Pd1 P1 C7 C8 -159.1(6) .
C12 C7 C8 C9 1.3(14) .
P1 C7 C8 C9 -178.6(7) .
C7 C8 C9 C10 -0.4(15) .
C8 C9 C10 C11 -1.3(15) .
C9 C10 C11 C12 2.2(16) .
C8 C7 C12 C11 -0.4(15) .
P1 C7 C12 C11 179.5(8) .
C10 C11 C12 C7 -1.4(17) .
C7 P1 C13 C14 -6.7(7) .
C1 P1 C13 C14 101.1(7) .
Pd1 P1 C13 C14 -128.9(6) .
C7 P1 C13 C18 173.1(5) .
C1 P1 C13 C18 -79.1(6) .
Pd1 P1 C13 C18 50.9(6) .
C18 C13 C14 C15 0.7(12) .
P1 C13 C14 C15 -179.5(7) .
C13 C14 C15 C16 -0.6(14) .
C14 C15 C16 C17 1.4(15) .
C15 C16 C17 C18 -2.3(14) .
C16 C17 C18 C13 2.4(12) .
C14 C13 C18 C17 -1.5(11) .
P1 C13 C18 C17 178.6(6) .
N1 N1 C19 C20 180.00(4) 2
