#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/54/7035484.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_7035484
loop_
_publ_author_name
'Dutta, Jayita'
'Richmond, Michael G.'
'Bhattacharya, Samaresh'
_publ_section_title
;
 Palladium(0)-mediated C-H bond activation of N-(naphthyl)salicylaldimine
 and related ligands: utilization of the resulting organopalladium
 complexes in catalytic C-C and C-N coupling reactions.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13615
_journal_page_last               13632
_journal_paper_doi               10.1039/c5dt01564b
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C62 H50 N2 O4 P2 Pd2'
_chemical_formula_weight         1161.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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_creation_method           SHELXL-97
_audit_update_record
;
2013-10-10 deposited with the CCDC.
2015-06-18 downloaded from the CCDC.
;
_cell_angle_alpha                104.8440(10)
_cell_angle_beta                 107.3350(10)
_cell_angle_gamma                105.7500(10)
_cell_formula_units_Z            1
_cell_length_a                   8.6555(2)
_cell_length_b                   12.6136(3)
_cell_length_c                   13.6905(3)
_cell_measurement_temperature    273(2)
_cell_volume                     1277.47(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21569
_diffrn_reflns_theta_full        27.65
_diffrn_reflns_theta_max         27.65
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.818
_exptl_absorpt_correction_T_max  0.885
_exptl_absorpt_correction_T_min  0.863
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             590
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         5886
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0246
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0347P)²+0.4119P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0636
_refine_ls_wR_factor_ref         0.0662
_reflns_number_gt                5321
_reflns_number_total             5886
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt01564b2.cif
_cod_data_source_block           jd11
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/usr/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7035480--7035485.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7035484
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 0.091288(18) 0.197161(12) 0.441782(11) 0.02991(6) Uani 1 1 d .
P1 P -0.01606(6) 0.32678(4) 0.38823(4) 0.02992(11) Uani 1 1 d .
O1 O 0.1757(2) 0.30366(13) 0.60494(11) 0.0429(3) Uani 1 1 d .
O2 O 0.5322(3) 0.24848(16) 0.98362(13) 0.0644(5) Uani 1 1 d .
N1 N 0.1992(2) 0.08308(14) 0.48617(13) 0.0337(3) Uani 1 1 d .
C1 C 0.2569(3) 0.28164(17) 0.68936(16) 0.0356(4) Uani 1 1 d .
C2 C 0.2892(3) 0.35721(19) 0.79590(18) 0.0449(5) Uani 1 1 d .
H2 H 0.2477 0.4183 0.8022 0.054 Uiso 1 1 calc R
C3 C 0.3789(3) 0.3438(2) 0.88954(18) 0.0492(5) Uani 1 1 d .
H3 H 0.3971 0.3954 0.9577 0.059 Uiso 1 1 calc R
C4 C 0.4434(3) 0.2532(2) 0.88398(17) 0.0451(5) Uani 1 1 d .
C8 C 0.5779(4) 0.1486(2) 0.9796(2) 0.0640(7) Uani 1 1 d .
H8A H 0.4768 0.0778 0.9327 0.096 Uiso 1 1 calc R
H8B H 0.6208 0.1472 1.0523 0.096 Uiso 1 1 calc R
H8C H 0.6671 0.1527 0.9510 0.096 Uiso 1 1 calc R
C5 C 0.4140(3) 0.1776(2) 0.78423(18) 0.0442(5) Uani 1 1 d .
H5 H 0.4574 0.1175 0.7807 0.053 Uiso 1 1 calc R
C6 C 0.3181(3) 0.18740(18) 0.68419(16) 0.0360(4) Uani 1 1 d .
C7 C 0.2883(3) 0.09809(18) 0.58599(17) 0.0389(4) Uani 1 1 d .
H7 H 0.3396 0.0433 0.5946 0.047 Uiso 1 1 calc R
C9 C 0.1740(3) -0.01446(17) 0.39468(17) 0.0374(4) Uani 1 1 d .
C10 C 0.2355(4) -0.1029(2) 0.3999(2) 0.0536(6) Uani 1 1 d .
H10 H 0.3003 -0.1029 0.4677 0.064 Uiso 1 1 calc R
C11 C 0.1997(4) -0.1940(2) 0.3020(2) 0.0615(7) Uani 1 1 d .
H11 H 0.2412 -0.2542 0.3056 0.074 Uiso 1 1 calc R
C12 C 0.1057(3) -0.1952(2) 0.2024(2) 0.0537(6) Uani 1 1 d .
H12 H 0.0845 -0.2560 0.1388 0.064 Uiso 1 1 calc R
C18 C 0.0396(3) -0.10544(18) 0.19391(18) 0.0411(5) Uani 1 1 d .
C13 C -0.0583(3) -0.1021(2) 0.09244(18) 0.0477(5) Uani 1 1 d .
H13 H -0.0839 -0.1617 0.0268 0.057 Uiso 1 1 calc R
C14 C -0.1148(3) -0.0122(2) 0.09080(18) 0.0465(5) Uani 1 1 d .
H14 H -0.1789 -0.0107 0.0236 0.056 Uiso 1 1 calc R
C15 C -0.0789(3) 0.07868(19) 0.18834(17) 0.0399(5) Uani 1 1 d .
H15 H -0.1206 0.1387 0.1839 0.048 Uiso 1 1 calc R
C16 C 0.0162(2) 0.08198(17) 0.29043(16) 0.0322(4) Uani 1 1 d .
C17 C 0.0753(3) -0.01292(17) 0.29208(16) 0.0341(4) Uani 1 1 d .
C121 C 0.0906(3) 0.40104(17) 0.31444(18) 0.0404(5) Uani 1 1 d .
C122 C 0.2654(3) 0.4744(2) 0.3719(3) 0.0615(7) Uani 1 1 d .
H122 H 0.3221 0.4823 0.4443 0.074 Uiso 1 1 calc R
C123 C 0.3570(4) 0.5358(3) 0.3235(3) 0.0799(10) Uani 1 1 d .
H123 H 0.4737 0.5858 0.3637 0.096 Uiso 1 1 calc R
C124 C 0.2765(5) 0.5232(3) 0.2170(3) 0.0794(10) Uani 1 1 d .
H124 H 0.3380 0.5644 0.1844 0.095 Uiso 1 1 calc R
C125 C 0.1054(5) 0.4500(3) 0.1582(3) 0.0815(10) Uani 1 1 d .
H125 H 0.0512 0.4407 0.0852 0.098 Uiso 1 1 calc R
C126 C 0.0108(4) 0.3887(2) 0.2069(2) 0.0619(7) Uani 1 1 d .
H126 H -0.1061 0.3396 0.1664 0.074 Uiso 1 1 calc R
C111 C -0.2511(3) 0.27129(17) 0.31281(15) 0.0341(4) Uani 1 1 d .
C116 C -0.3397(3) 0.3334(2) 0.26398(19) 0.0490(6) Uani 1 1 d .
H116 H -0.2776 0.4052 0.2622 0.059 Uiso 1 1 calc R
C115 C -0.5213(3) 0.2876(3) 0.2178(2) 0.0622(7) Uani 1 1 d .
H115 H -0.5804 0.3286 0.1843 0.075 Uiso 1 1 calc R
C114 C -0.6138(3) 0.1827(3) 0.2212(2) 0.0649(7) Uani 1 1 d .
H114 H -0.7353 0.1539 0.1918 0.078 Uiso 1 1 calc R
C113 C -0.5284(3) 0.1201(3) 0.2675(3) 0.0665(7) Uani 1 1 d .
H113 H -0.5916 0.0482 0.2685 0.080 Uiso 1 1 calc R
C112 C -0.3484(3) 0.1639(2) 0.3127(2) 0.0485(5) Uani 1 1 d .
H112 H -0.2911 0.1206 0.3437 0.058 Uiso 1 1 calc R
C131 C 0.0264(3) 0.45014(17) 0.51092(16) 0.0371(4) Uani 1 1 d .
H13A H -0.0353 0.4192 0.5524 0.044 Uiso 1 1 calc R
H13B H 0.1503 0.4828 0.5568 0.044 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'
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'
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
C16 Pd1 N1 82.98(7) .
C16 Pd1 O1 174.03(6) .
N1 Pd1 O1 91.19(6) .
C16 Pd1 P1 95.75(6) .
N1 Pd1 P1 176.49(5) .
O1 Pd1 P1 90.14(4) .
C111 P1 C121 108.67(10) .
C111 P1 C131 103.87(9) .
C121 P1 C131 102.71(10) .
C111 P1 Pd1 116.01(6) .
C121 P1 Pd1 115.33(7) .
C131 P1 Pd1 108.79(6) .
C1 O1 Pd1 125.47(12) .
C4 O2 C8 116.40(18) .
C7 N1 C9 122.11(16) .
C7 N1 Pd1 124.50(13) .
C9 N1 Pd1 113.33(12) .
O1 C1 C2 118.35(18) .
O1 C1 C6 125.22(18) .
C2 C1 C6 116.42(18) .
C3 C2 C1 122.6(2) .
C3 C2 H2 118.7 .
C1 C2 H2 118.7 .
C2 C3 C4 120.7(2) .
C2 C3 H3 119.7 .
C4 C3 H3 119.7 .
C5 C4 O2 125.3(2) .
C5 C4 C3 119.1(2) .
O2 C4 C3 115.6(2) .
O2 C8 H8A 109.5 .
O2 C8 H8B 109.5 .
H8A C8 H8B 109.5 .
O2 C8 H8C 109.5 .
H8A C8 H8C 109.5 .
H8B C8 H8C 109.5 .
C4 C5 C6 121.9(2) .
C4 C5 H5 119.0 .
C6 C5 H5 119.0 .
C7 C6 C1 125.00(18) .
C7 C6 C5 115.78(18) .
C1 C6 C5 119.21(19) .
N1 C7 C6 128.18(18) .
N1 C7 H7 115.9 .
C6 C7 H7 115.9 .
C10 C9 C17 121.00(19) .
C10 C9 N1 126.0(2) .
C17 C9 N1 113.03(16) .
C9 C10 C11 119.5(2) .
C9 C10 H10 120.2 .
C11 C10 H10 120.2 .
C12 C11 C10 121.1(2) .
C12 C11 H11 119.5 .
C10 C11 H11 119.5 .
C11 C12 C18 120.9(2) .
C11 C12 H12 119.5 .
C18 C12 H12 119.5 .
C13 C18 C12 123.3(2) .
C13 C18 C17 118.18(19) .
C12 C18 C17 118.5(2) .
C14 C13 C18 119.9(2) .
C14 C13 H13 120.0 .
C18 C13 H13 120.0 .
C13 C14 C15 121.4(2) .
C13 C14 H14 119.3 .
C15 C14 H14 119.3 .
C16 C15 C14 122.14(19) .
C16 C15 H15 118.9 .
C14 C15 H15 118.9 .
C15 C16 C17 116.41(18) .
C15 C16 Pd1 132.04(15) .
C17 C16 Pd1 111.55(14) .
C9 C17 C18 118.98(18) .
C9 C17 C16 119.08(17) .
C18 C17 C16 121.93(18) .
C126 C121 C122 118.3(2) .
C126 C121 P1 124.82(19) .
C122 C121 P1 116.86(18) .
C123 C122 C121 121.2(3) .
C123 C122 H122 119.4 .
C121 C122 H122 119.4 .
C124 C123 C122 120.0(3) .
C124 C123 H123 120.0 .
C122 C123 H123 120.0 .
C123 C124 C125 119.9(3) .
C123 C124 H124 120.0 .
C125 C124 H124 120.0 .
C124 C125 C126 120.6(3) .
C124 C125 H125 119.7 .
C126 C125 H125 119.7 .
C121 C126 C125 120.0(3) .
C121 C126 H126 120.0 .
C125 C126 H126 120.0 .
C112 C111 C116 118.37(19) .
C112 C111 P1 116.80(15) .
C116 C111 P1 124.59(16) .
C115 C116 C111 119.8(2) .
C115 C116 H116 120.1 .
C111 C116 H116 120.1 .
C114 C115 C116 120.6(2) .
C114 C115 H115 119.7 .
C116 C115 H115 119.7 .
C113 C114 C115 120.2(2) .
C113 C114 H114 119.9 .
C115 C114 H114 119.9 .
C114 C113 C112 119.9(3) .
C114 C113 H113 120.1 .
C112 C113 H113 120.1 .
C113 C112 C111 121.2(2) .
C113 C112 H112 119.4 .
C111 C112 H112 119.4 .
C131 C131 P1 115.42(18) 2_566
C131 C131 H13A 108.4 2_566
P1 C131 H13A 108.4 .
C131 C131 H13B 108.4 2_566
P1 C131 H13B 108.4 .
H13A C131 H13B 107.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 C16 1.9923(19) .
Pd1 N1 2.0376(15) .
Pd1 O1 2.0700(14) .
Pd1 P1 2.2598(5) .
P1 C111 1.816(2) .
P1 C121 1.822(2) .
P1 C131 1.8331(19) .
O1 C1 1.301(2) .
O2 C4 1.378(3) .
O2 C8 1.413(3) .
N1 C7 1.288(3) .
N1 C9 1.426(2) .
C1 C2 1.419(3) .
C1 C6 1.421(3) .
C2 C3 1.365(3) .
C2 H2 0.9300 .
C3 C4 1.396(3) .
C3 H3 0.9300 .
C4 C5 1.354(3) .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C5 C6 1.430(3) .
C5 H5 0.9300 .
C6 C7 1.415(3) .
C7 H7 0.9300 .
C9 C10 1.369(3) .
C9 C17 1.418(3) .
C10 C11 1.408(3) .
C10 H10 0.9300 .
C11 C12 1.358(4) .
C11 H11 0.9300 .
C12 C18 1.416(3) .
C12 H12 0.9300 .
C18 C13 1.413(3) .
C18 C17 1.420(3) .
C13 C14 1.354(3) .
C13 H13 0.9300 .
C14 C15 1.403(3) .
C14 H14 0.9300 .
C15 C16 1.378(3) .
C15 H15 0.9300 .
C16 C17 1.426(3) .
C121 C126 1.374(3) .
C121 C122 1.386(3) .
C122 C123 1.383(4) .
C122 H122 0.9300 .
C123 C124 1.360(5) .
C123 H123 0.9300 .
C124 C125 1.364(5) .
C124 H124 0.9300 .
C125 C126 1.398(4) .
C125 H125 0.9300 .
C126 H126 0.9300 .
C111 C112 1.387(3) .
C111 C116 1.392(3) .
C116 C115 1.390(3) .
C116 H116 0.9300 .
C115 C114 1.369(4) .
C115 H115 0.9300 .
C114 C113 1.365(4) .
C114 H114 0.9300 .
C113 C112 1.378(3) .
C113 H113 0.9300 .
C112 H112 0.9300 .
C131 C131 1.518(4) 2_566
C131 H13A 0.9700 .
C131 H13B 0.9700 .
