#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:28:39 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179724 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/24/7002408.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_7002408
loop_
_publ_author_name
'Salas, Gorka'
'Casares, Juan A.'
'Espinet, Pablo'
_publ_section_title
;
 Enthalpy of ligand substitution in cis organopalladium complexes with
 monodentate ligands
;
_journal_issue                   39
_journal_name_full               'Dalton Transactions'
_journal_page_first              8413
_journal_page_last               8420
_journal_paper_doi               10.1039/b910055e
_journal_year                    2009
_chemical_formula_sum            'C38 H24 Cl4 F6 P2 Pd'
_chemical_formula_weight         904.71
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 93.943(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1928(11)
_cell_length_b                   19.654(2)
_cell_length_c                   18.569(2)
_cell_measurement_reflns_used    544
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      36.893
_cell_measurement_theta_min      4.435
_cell_volume                     3711.1(7)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1449
_diffrn_reflns_av_sigmaI/netI    0.1644
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17548
_diffrn_reflns_theta_full        23.27
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.933
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.541294
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.129
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.036
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         5347
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.1559
_refine_ls_R_factor_gt           0.0544
_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)+(0.0361P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.1193
_reflns_number_gt                2636
_reflns_number_total             5347
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b910055e.txt
_cod_data_source_block           go414m
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3711.0(7)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7002408
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.25326(6) 0.84691(3) 0.17492(4) 0.0360(2) Uani 1 1 d . . .
P1 P 0.1617(2) 0.93169(11) 0.24101(13) 0.0362(6) Uani 1 1 d . . .
P2 P 0.0434(2) 0.80021(11) 0.16852(14) 0.0373(6) Uani 1 1 d . . .
C1 C 0.4333(8) 0.8890(4) 0.1906(5) 0.038(2) Uani 1 1 d . . .
C2 C 0.4973(9) 0.9258(4) 0.1394(5) 0.044(3) Uani 1 1 d . . .
C3 C 0.6152(8) 0.9624(4) 0.1511(6) 0.042(3) Uani 1 1 d . . .
C4 C 0.6681(9) 0.9636(4) 0.2212(7) 0.054(3) Uani 1 1 d . . .
C5 C 0.6161(8) 0.9287(4) 0.2770(6) 0.050(3) Uani 1 1 d . . .
C6 C 0.5007(9) 0.8923(4) 0.2582(6) 0.045(3) Uani 1 1 d . . .
C7 C 0.3345(8) 0.7768(4) 0.1088(5) 0.040(2) Uani 1 1 d . . .
C8 C 0.3053(9) 0.7775(4) 0.0360(6) 0.048(3) Uani 1 1 d . . .
C9 C 0.3555(11) 0.7321(5) -0.0133(6) 0.067(3) Uani 1 1 d . . .
C10 C 0.4393(12) 0.6840(5) 0.0147(7) 0.068(4) Uani 1 1 d . . .
C11 C 0.4752(10) 0.6786(4) 0.0858(7) 0.064(3) Uani 1 1 d . . .
C12 C 0.4201(10) 0.7257(5) 0.1331(6) 0.052(3) Uani 1 1 d . . .
C13 C 0.2396(7) 0.9716(4) 0.3200(5) 0.032(2) Uani 1 1 d . . .
C14 C 0.2142(9) 0.9568(5) 0.3899(6) 0.060(3) Uani 1 1 d . . .
H14 H 0.1519 0.9237 0.3981 0.072 Uiso 1 1 calc R . .
C15 C 0.2769(12) 0.9889(6) 0.4480(6) 0.088(4) Uani 1 1 d . . .
H15 H 0.2563 0.9775 0.4945 0.106 Uiso 1 1 calc R . .
C16 C 0.3681(11) 1.0368(5) 0.4382(6) 0.078(4) Uani 1 1 d . . .
H16 H 0.4106 1.0586 0.4776 0.094 Uiso 1 1 calc R . .
C17 C 0.3976(10) 1.0530(5) 0.3699(7) 0.068(3) Uani 1 1 d . . .
H17 H 0.4601 1.0864 0.3628 0.082 Uiso 1 1 calc R . .
C18 C 0.3358(9) 1.0206(4) 0.3113(5) 0.047(3) Uani 1 1 d . . .
H18 H 0.3587 1.0317 0.2651 0.056 Uiso 1 1 calc R . .
C19 C 0.1096(7) 1.0015(4) 0.1822(5) 0.036(2) Uani 1 1 d . . .
C20 C 0.1304(8) 0.9992(4) 0.1089(6) 0.052(3) Uani 1 1 d . . .
H20 H 0.1735 0.9622 0.0900 0.063 Uiso 1 1 calc R . .
C21 C 0.0868(9) 1.0522(5) 0.0642(6) 0.062(3) Uani 1 1 d . . .
H21 H 0.1000 1.0505 0.0151 0.075 Uiso 1 1 calc R . .
C22 C 0.0248(9) 1.1068(5) 0.0915(6) 0.061(3) Uani 1 1 d . . .
H22 H -0.0028 1.1425 0.0613 0.073 Uiso 1 1 calc R . .
C23 C 0.0030(9) 1.1092(5) 0.1634(7) 0.060(3) Uani 1 1 d . . .
H23 H -0.0421 1.1459 0.1816 0.072 Uiso 1 1 calc R . .
C24 C 0.0472(7) 1.0579(4) 0.2087(5) 0.043(2) Uani 1 1 d . . .
H24 H 0.0351 1.0609 0.2578 0.051 Uiso 1 1 calc R . .
C25 C 0.0395(8) 0.7291(4) 0.2314(5) 0.039(2) Uani 1 1 d . . .
C26 C 0.1470(8) 0.7128(4) 0.2744(5) 0.045(3) Uani 1 1 d . . .
H26 H 0.2254 0.7360 0.2696 0.054 Uiso 1 1 calc R . .
C27 C 0.1421(9) 0.6625(4) 0.3249(5) 0.053(3) Uani 1 1 d . . .
H27 H 0.2160 0.6523 0.3551 0.064 Uiso 1 1 calc R . .
C28 C 0.0251(11) 0.6265(4) 0.3309(6) 0.058(3) Uani 1 1 d . . .
H28 H 0.0214 0.5920 0.3649 0.070 Uiso 1 1 calc R . .
C29 C -0.0823(10) 0.6418(5) 0.2875(6) 0.059(3) Uani 1 1 d . . .
H29 H -0.1602 0.6182 0.2926 0.070 Uiso 1 1 calc R . .
C30 C -0.0784(8) 0.6919(4) 0.2356(5) 0.050(3) Uani 1 1 d . . .
H30 H -0.1514 0.7009 0.2042 0.060 Uiso 1 1 calc R . .
C31 C -0.0496(9) 0.7716(4) 0.0878(5) 0.044(2) Uani 1 1 d . . .
C32 C 0.0035(10) 0.7204(5) 0.0472(6) 0.059(3) Uani 1 1 d . . .
H32 H 0.0857 0.7025 0.0613 0.070 Uiso 1 1 calc R . .
C33 C -0.0645(12) 0.6966(5) -0.0131(7) 0.075(3) Uani 1 1 d . . .
H33 H -0.0276 0.6621 -0.0395 0.090 Uiso 1 1 calc R . .
C34 C -0.1856(13) 0.7216(6) -0.0363(6) 0.081(4) Uani 1 1 d . . .
H34 H -0.2304 0.7051 -0.0780 0.097 Uiso 1 1 calc R . .
C35 C -0.2388(11) 0.7719(6) 0.0038(7) 0.077(3) Uani 1 1 d . . .
H35 H -0.3210 0.7896 -0.0107 0.092 Uiso 1 1 calc R . .
C36 C -0.1728(10) 0.7964(5) 0.0649(6) 0.063(3) Uani 1 1 d . . .
H36 H -0.2111 0.8302 0.0915 0.076 Uiso 1 1 calc R . .
C37 C 0.0099(7) 0.8971(4) 0.2724(5) 0.039(2) Uani 1 1 d . . .
H37A H 0.0293 0.8643 0.3107 0.046 Uiso 1 1 calc R . .
H37B H -0.0433 0.9332 0.2909 0.046 Uiso 1 1 calc R . .
C38 C -0.0635(8) 0.8625(4) 0.2072(5) 0.048(3) Uani 1 1 d . . .
H38A H -0.0902 0.8964 0.1712 0.058 Uiso 1 1 calc R . .
H38B H -0.1419 0.8402 0.2223 0.058 Uiso 1 1 calc R . .
Cl1 Cl 0.6868(2) 1.00238(13) 0.08310(16) 0.0837(10) Uani 1 1 d . . .
Cl2 Cl 0.6855(2) 0.93474(14) 0.36267(17) 0.0807(9) Uani 1 1 d . . .
Cl3 Cl 0.3132(4) 0.73741(16) -0.10368(18) 0.1189(13) Uani 1 1 d . . .
Cl4 Cl 0.5894(3) 0.61906(15) 0.1193(2) 0.1205(15) Uani 1 1 d . . .
F1 F 0.4434(5) 0.9246(2) 0.0706(3) 0.0680(17) Uani 1 1 d . . .
F2 F 0.7767(4) 1.0017(2) 0.2356(3) 0.0748(18) Uani 1 1 d . . .
F3 F 0.4501(4) 0.8583(2) 0.3137(3) 0.0612(15) Uani 1 1 d . . .
F4 F 0.2266(5) 0.8272(3) 0.0075(3) 0.0680(16) Uani 1 1 d . . .
F5 F 0.4910(7) 0.6380(3) -0.0308(4) 0.118(3) Uani 1 1 d . . .
F6 F 0.4581(6) 0.7210(3) 0.2030(4) 0.0812(19) Uani 1 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'
F F 0.0171 0.0103 '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
_geom_angle_publ_flag
C1 Pd1 C7 87.8(3) . . ?
C1 Pd1 P1 91.4(2) . . ?
C7 Pd1 P1 175.2(3) . . ?
C1 Pd1 P2 174.5(3) . . ?
C7 Pd1 P2 96.4(2) . . ?
P1 Pd1 P2 84.72(8) . . ?
C13 P1 C19 104.8(4) . . ?
C13 P1 C37 103.8(4) . . ?
C19 P1 C37 104.8(4) . . ?
C13 P1 Pd1 125.3(3) . . ?
C19 P1 Pd1 109.9(3) . . ?
C37 P1 Pd1 106.5(3) . . ?
C31 P2 C38 104.0(4) . . ?
C31 P2 C25 105.0(4) . . ?
C38 P2 C25 102.9(4) . . ?
C31 P2 Pd1 126.4(3) . . ?
C38 P2 Pd1 106.8(3) . . ?
C25 P2 Pd1 109.3(3) . . ?
C6 C1 C2 111.6(9) . . ?
C6 C1 Pd1 122.5(6) . . ?
C2 C1 Pd1 125.4(8) . . ?
F1 C2 C1 117.2(9) . . ?
F1 C2 C3 116.2(8) . . ?
C1 C2 C3 126.6(10) . . ?
C4 C3 C2 115.5(8) . . ?
C4 C3 Cl1 122.5(8) . . ?
C2 C3 Cl1 122.0(9) . . ?
F2 C4 C3 117.5(10) . . ?
F2 C4 C5 118.6(11) . . ?
C3 C4 C5 123.9(9) . . ?
C4 C5 C6 115.3(10) . . ?
C4 C5 Cl2 120.8(8) . . ?
C6 C5 Cl2 123.9(8) . . ?
F3 C6 C1 118.1(8) . . ?
F3 C6 C5 114.8(10) . . ?
C1 C6 C5 127.1(9) . . ?
C8 C7 C12 114.8(9) . . ?
C8 C7 Pd1 121.0(7) . . ?
C12 C7 Pd1 124.1(8) . . ?
F4 C8 C7 118.6(8) . . ?
F4 C8 C9 116.1(10) . . ?
C7 C8 C9 125.2(10) . . ?
C10 C9 C8 116.4(11) . . ?
C10 C9 Cl3 122.0(9) . . ?
C8 C9 Cl3 121.6(10) . . ?
C11 C10 C9 123.5(10) . . ?
C11 C10 F5 117.5(11) . . ?
C9 C10 F5 119.0(12) . . ?
C10 C11 C12 117.5(10) . . ?
C10 C11 Cl4 122.3(9) . . ?
C12 C11 Cl4 120.1(10) . . ?
F6 C12 C7 120.1(9) . . ?
F6 C12 C11 117.2(9) . . ?
C7 C12 C11 122.6(10) . . ?
C14 C13 C18 115.9(9) . . ?
C14 C13 P1 125.3(7) . . ?
C18 C13 P1 118.8(7) . . ?
C15 C14 C13 122.7(9) . . ?
C16 C15 C14 120.3(11) . . ?
C15 C16 C17 119.4(10) . . ?
C16 C17 C18 120.7(10) . . ?
C17 C18 C13 121.1(9) . . ?
C24 C19 C20 118.5(8) . . ?
C24 C19 P1 121.0(7) . . ?
C20 C19 P1 120.4(6) . . ?
C21 C20 C19 119.8(8) . . ?
C22 C21 C20 120.5(10) . . ?
C21 C22 C23 120.1(10) . . ?
C22 C23 C24 120.3(9) . . ?
C23 C24 C19 120.7(9) . . ?
C26 C25 C30 120.2(8) . . ?
C26 C25 P2 120.6(6) . . ?
C30 C25 P2 119.3(7) . . ?
C25 C26 C27 120.8(8) . . ?
C26 C27 C28 119.6(9) . . ?
C29 C28 C27 120.1(9) . . ?
C28 C29 C30 121.0(9) . . ?
C29 C30 C25 118.3(9) . . ?
C36 C31 C32 117.8(10) . . ?
C36 C31 P2 123.9(8) . . ?
C32 C31 P2 118.3(8) . . ?
C33 C32 C31 120.1(10) . . ?
C32 C33 C34 122.1(11) . . ?
C33 C34 C35 118.0(11) . . ?
C36 C35 C34 121.0(11) . . ?
C35 C36 C31 121.0(10) . . ?
C38 C37 P1 106.9(5) . . ?
C37 C38 P2 109.6(6) . . ?
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
Pd1 C1 2.016(9) . ?
Pd1 C7 2.057(8) . ?
Pd1 P1 2.304(2) . ?
Pd1 P2 2.323(2) . ?
P1 C13 1.799(9) . ?
P1 C19 1.811(9) . ?
P1 C37 1.823(7) . ?
P2 C31 1.808(10) . ?
P2 C38 1.819(7) . ?
P2 C25 1.823(9) . ?
C1 C6 1.390(12) . ?
C1 C2 1.392(10) . ?
C2 F1 1.355(10) . ?
C2 C3 1.405(11) . ?
C3 C4 1.374(13) . ?
C3 Cl1 1.693(8) . ?
C4 F2 1.348(9) . ?
C4 C5 1.380(12) . ?
C5 C6 1.400(12) . ?
C5 Cl2 1.700(10) . ?
C6 F3 1.358(9) . ?
C7 C8 1.365(12) . ?
C7 C12 1.385(11) . ?
C8 F4 1.349(10) . ?
C8 C9 1.400(12) . ?
C9 C10 1.352(14) . ?
C9 Cl3 1.707(11) . ?
C10 C11 1.350(15) . ?
C10 F5 1.368(10) . ?
C11 C12 1.419(12) . ?
C11 Cl4 1.735(10) . ?
C12 F6 1.333(11) . ?
C13 C14 1.371(11) . ?
C13 C18 1.393(10) . ?
C14 C15 1.371(13) . ?
C15 C16 1.344(12) . ?
C16 C17 1.361(12) . ?
C17 C18 1.374(12) . ?
C19 C24 1.385(10) . ?
C19 C20 1.393(11) . ?
C20 C21 1.386(12) . ?
C21 C22 1.361(12) . ?
C22 C23 1.369(12) . ?
C23 C24 1.370(12) . ?
C25 C26 1.350(11) . ?
C25 C30 1.414(10) . ?
C26 C27 1.364(11) . ?
C27 C28 1.397(11) . ?
C28 C29 1.348(12) . ?
C29 C30 1.380(11) . ?
C31 C36 1.386(11) . ?
C31 C32 1.388(11) . ?
C32 C33 1.360(13) . ?
C33 C34 1.371(14) . ?
C34 C35 1.372(13) . ?
C35 C36 1.365(13) . ?
C37 C38 1.538(11) . ?
