#------------------------------------------------------------------------------
#$Date: 2016-03-21 08:10:55 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178598 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/09/4070950.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_4070950
loop_
_publ_author_name
'Hadzovic, Alen'
'Song, Datong'
_publ_section_title
;
 Synthesis, Characterization, and Reactivity of a Versatile Dinuclear
 Palladium β-Diiminate Complex
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1290
_journal_paper_doi               10.1021/om701147k
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         'C34 H34 Cl2 N4 Pd2'
_chemical_formula_sum            'C34 H34 Cl2 N4 Pd2'
_chemical_formula_weight         782.36
_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                 97.241(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.4968(2)
_cell_length_b                   9.9044(4)
_cell_length_c                   21.6197(7)
_cell_measurement_reflns_used    9521
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      3.01
_cell_volume                     1592.49(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0633
_diffrn_reflns_av_sigmaI/netI    0.0504
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            9521
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    1.327
_exptl_absorpt_correction_T_max  0.821
_exptl_absorpt_correction_T_min  0.708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.474
_refine_diff_density_min         -1.400
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         3594
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0411
_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)+(0.0585P)²+1.6159P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1099
_reflns_number_gt                3067
_reflns_number_total             3594
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om701147k-file002.cif
_cod_data_source_block           Complex1
_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      'P 21/n'
_cod_database_code               4070950
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
Pd1 Pd 0.81615(3) 0.89213(2) 0.010913(11) 0.02033(11) Uani 1 1 d .
Cl1 Cl 0.98260(11) 1.07073(10) 0.06186(4) 0.0278(2) Uani 1 1 d .
N1 N 0.6571(4) 0.8737(3) 0.07812(14) 0.0242(6) Uani 1 1 d .
N2 N 0.6786(4) 0.7491(3) -0.04009(13) 0.0238(6) Uani 1 1 d .
C1 C 0.3731(5) 0.8339(4) 0.12120(17) 0.0342(8) Uani 1 1 d .
H1A H 0.4453 0.8250 0.1609 0.051 Uiso 1 1 calc R
H1B H 0.2844 0.7634 0.1165 0.051 Uiso 1 1 calc R
H1C H 0.3141 0.9201 0.1188 0.051 Uiso 1 1 calc R
C2 C 0.4917(4) 0.8229(4) 0.06976(16) 0.0270(7) Uani 1 1 d .
C3 C 0.4208(4) 0.7548(4) 0.01598(17) 0.0288(8) Uani 1 1 d .
H3A H 0.2982 0.7365 0.0119 0.035 Uiso 1 1 calc R
C4 C 0.5121(4) 0.7108(4) -0.03261(15) 0.0247(7) Uani 1 1 d .
C5 C 0.4147(5) 0.6109(4) -0.07848(18) 0.0325(8) Uani 1 1 d .
H5A H 0.4476 0.6271 -0.1193 0.049 Uiso 1 1 calc R
H5B H 0.2872 0.6220 -0.0794 0.049 Uiso 1 1 calc R
H5C H 0.4479 0.5205 -0.0657 0.049 Uiso 1 1 calc R
C6 C 0.7268(5) 0.9336(4) 0.13615(15) 0.0241(7) Uani 1 1 d .
C7 C 0.6673(5) 1.0595(4) 0.15273(18) 0.0330(8) Uani 1 1 d .
H7A H 0.5769 1.1032 0.1268 0.040 Uiso 1 1 calc R
C8 C 0.7408(7) 1.1203(4) 0.2072(2) 0.0473(12) Uani 1 1 d .
H8A H 0.6998 1.2045 0.2182 0.057 Uiso 1 1 calc R
C9 C 0.8750(7) 1.0562(5) 0.2456(2) 0.0530(13) Uani 1 1 d .
H9A H 0.9233 1.0968 0.2827 0.064 Uiso 1 1 calc R
C10 C 0.9380(6) 0.9325(5) 0.2292(2) 0.0469(11) Uani 1 1 d .
H10A H 1.0311 0.8908 0.2547 0.056 Uiso 1 1 calc R
C11 C 0.8621(5) 0.8699(4) 0.17450(18) 0.0329(8) Uani 1 1 d .
H11A H 0.9026 0.7853 0.1638 0.039 Uiso 1 1 calc R
C12 C 0.7719(4) 0.6748(4) -0.08324(16) 0.0264(7) Uani 1 1 d .
C13 C 0.8489(5) 0.5517(4) -0.0645(2) 0.0372(9) Uani 1 1 d .
H13A H 0.8383 0.5190 -0.0248 0.045 Uiso 1 1 calc R
C14 C 0.9418(5) 0.4770(5) -0.1045(2) 0.0465(11) Uani 1 1 d .
H14A H 0.9935 0.3946 -0.0917 0.056 Uiso 1 1 calc R
C15 C 0.9567(6) 0.5262(5) -0.1636(2) 0.0504(12) Uani 1 1 d .
H15A H 1.0176 0.4762 -0.1907 0.061 Uiso 1 1 calc R
C16 C 0.8821(6) 0.6486(5) -0.1823(2) 0.0474(12) Uani 1 1 d .
H16A H 0.8945 0.6814 -0.2218 0.057 Uiso 1 1 calc R
C17 C 0.7878(5) 0.7244(5) -0.14252(17) 0.0355(9) Uani 1 1 d .
H17A H 0.7364 0.8068 -0.1555 0.043 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'
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
N2 Pd1 N1 91.29(11) . .
N2 Pd1 Cl1 94.13(8) . 3_775
N1 Pd1 Cl1 174.58(9) . 3_775
N2 Pd1 Cl1 174.46(8) . .
N1 Pd1 Cl1 93.33(9) . .
Cl1 Pd1 Cl1 81.26(3) 3_775 .
Pd1 Cl1 Pd1 98.74(3) 3_775 .
C2 N1 C6 120.6(3) . .
C2 N1 Pd1 124.5(2) . .
C6 N1 Pd1 114.5(2) . .
C4 N2 C12 118.2(3) . .
C4 N2 Pd1 124.1(2) . .
C12 N2 Pd1 117.5(2) . .
N1 C2 C3 123.3(3) . .
N1 C2 C1 119.9(3) . .
C3 C2 C1 116.8(3) . .
C2 C3 C4 127.6(3) . .
N2 C4 C3 123.9(3) . .
N2 C4 C5 119.1(3) . .
C3 C4 C5 117.0(3) . .
C11 C6 C7 119.5(3) . .
C11 C6 N1 119.9(3) . .
C7 C6 N1 120.5(3) . .
C8 C7 C6 120.5(4) . .
C9 C8 C7 119.9(4) . .
C8 C9 C10 120.3(4) . .
C9 C10 C11 119.9(4) . .
C6 C11 C10 119.8(4) . .
C13 C12 C17 120.0(3) . .
C13 C12 N2 118.6(3) . .
C17 C12 N2 121.4(3) . .
C12 C13 C14 120.5(4) . .
C15 C14 C13 119.5(4) . .
C16 C15 C14 120.3(4) . .
C15 C16 C17 120.7(4) . .
C12 C17 C16 119.0(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 N2 2.000(3) .
Pd1 N1 2.001(3) .
Pd1 Cl1 2.3421(10) 3_775
Pd1 Cl1 2.3566(10) .
Cl1 Pd1 2.3421(10) 3_775
N1 C2 1.329(4) .
N1 C6 1.426(4) .
N2 C4 1.333(4) .
N2 C12 1.438(4) .
C1 C2 1.513(5) .
C2 C3 1.391(5) .
C3 C4 1.394(5) .
C4 C5 1.521(5) .
C6 C11 1.379(5) .
C6 C7 1.386(5) .
C7 C8 1.375(6) .
C8 C9 1.375(8) .
C9 C10 1.375(7) .
C10 C11 1.392(6) .
C12 C13 1.387(6) .
C12 C17 1.392(5) .
C13 C14 1.391(6) .
C14 C15 1.384(7) .
C15 C16 1.374(7) .
C16 C17 1.399(6) .
