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#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/21/8102115.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_8102115
loop_
_publ_author_name
'Torabi, Ali A.'
'Soudozi, Abdullah'
'Welter, Richard'
_publ_section_title
;
Crystal structure of (pyridine-2-aldoxime-N,N')palladium(II) chloride, 
[Pd(C₁₂H₁₁ClN₄O₂)]Cl
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              197
_journal_page_last               198
_journal_volume                  222
_journal_year                    2007
_chemical_formula_moiety         'C12 H11 Cl N4 O2 Pd'
_chemical_formula_sum            'C12 H11 Cl N4 O2 Pd'
_chemical_formula_weight         385.10
_chemical_name_systematic
;
chloro(pyridine-2-aldoxime-N,N')palladium(II)
;
_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                 114.371(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.0520(5)
_cell_length_b                   12.1500(4)
_cell_length_c                   16.5700(7)
_cell_measurement_reflns_used    3292
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      0.998
_cell_volume                     2576.94(17)
_computing_cell_refinement       'Denzo (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo (Nonius B.V., 1998)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi 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  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5317
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.654
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.985
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.454
_refine_diff_density_min         -1.004
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2930
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0266
_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)+(0.0300P)²+2.1018P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0674
_refine_ls_wR_factor_ref         0.0754
_reflns_number_gt                2147
_reflns_number_total             2930
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1996.cff
_cod_data_source_block           turabi_1
_cod_original_sg_symbol_H-M      C12/c1
_cod_database_code               8102115
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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd -0.406398(13) 0.998209(13) -0.042545(11) 0.01670(9) Uani 1 8 f d . . .
Cl1 Cl -0.23892(6) 1.01002(5) -0.11566(5) 0.03169(18) Uani 1 8 f d . . .
O1 O -0.24616(14) 0.88335(14) 0.10586(12) 0.0313(5) Uani 1 8 f d . . .
O2 O -0.23906(14) 1.08258(15) 0.11978(12) 0.0320(5) Uani 1 8 f d . . .
H1 H -0.2316 1.0139 0.1218 0.048 Uiso 1 8 f calc R . .
N1 N -0.49179(15) 0.86877(16) -0.11940(13) 0.0180(5) Uani 1 8 f d . . .
N2 N -0.33014(16) 0.87009(16) 0.03013(13) 0.0200(5) Uani 1 8 f d . . .
N3 N -0.31916(16) 1.11057(16) 0.04434(14) 0.0222(5) Uani 1 8 f d . . .
N4 N -0.47847(16) 1.14242(17) -0.10497(13) 0.0200(5) Uani 1 8 f d . . .
C1 C -0.4304(2) 1.2338(2) -0.05742(18) 0.0247(6) Uani 1 8 f d . . .
C2 C -0.45481(19) 0.7689(2) -0.08258(16) 0.0205(6) Uani 1 8 f d . . .
C3 C -0.6274(2) 0.7755(2) -0.23887(17) 0.0277(6) Uani 1 8 f d . . .
H2 H -0.6866 0.7797 -0.2940 0.033 Uiso 1 8 f calc . . .
C4 C -0.3627(2) 0.7729(2) 0.00154(17) 0.0224(6) Uani 1 8 f d . . .
H3 H -0.3294 0.7084 0.0328 0.027 Uiso 1 8 f calc . . .
C5 C -0.5912(2) 0.6745(2) -0.19965(18) 0.0314(7) Uani 1 8 f d . . .
H4 H -0.6262 0.6084 -0.2263 0.038 Uiso 1 8 f calc . . .
C6 C -0.5622(2) 1.1591(2) -0.18152(18) 0.0266(6) Uani 1 8 f d . . .
H5 H -0.5963 1.0970 -0.2163 0.032 Uiso 1 8 f calc . . .
C7 C -0.5523(2) 1.3539(2) -0.1624(2) 0.0365(7) Uani 1 8 f d . . .
H6 H -0.5785 1.4257 -0.1818 0.044 Uiso 1 8 f calc . . .
C8 C -0.4651(2) 1.3391(2) -0.08415(19) 0.0334(7) Uani 1 8 f d . . .
H7 H -0.4296 1.4006 -0.0493 0.040 Uiso 1 8 f calc . . .
C9 C -0.5764(2) 0.8699(2) -0.19675(17) 0.0234(6) Uani 1 8 f d . . .
H8 H -0.6025 0.9390 -0.2238 0.028 Uiso 1 8 f calc . . .
C10 C -0.6008(2) 1.2629(2) -0.21187(18) 0.0334(7) Uani 1 8 f d . . .
H9 H -0.6603 1.2714 -0.2664 0.040 Uiso 1 8 f calc . . .
C11 C -0.5025(2) 0.6717(2) -0.12055(18) 0.0291(7) Uani 1 8 f d . . .
H10 H -0.4751 0.6033 -0.0929 0.035 Uiso 1 8 f calc . . .
C12 C -0.3414(2) 1.2125(2) 0.02616(18) 0.0243(6) Uani 1 8 f d . . .
H11 H -0.3027 1.2700 0.0645 0.029 Uiso 1 8 f calc . . .
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'
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'
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'
H H 0.0000 0.0000 '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
N2 Pd1 N3 94.68(9) . . y
N2 Pd1 N1 78.95(9) . . y
N3 Pd1 N1 172.93(8) . . y
N2 Pd1 N4 173.38(7) . . y
N3 Pd1 N4 79.05(8) . . y
N1 Pd1 N4 107.20(8) . . y
N3 O2 H1 109.5 . . ?
C9 N1 C2 117.5(2) . . ?
C9 N1 Pd1 129.86(17) . . ?
C2 N1 Pd1 112.65(15) . . ?
C4 N2 O1 120.1(2) . . ?
C4 N2 Pd1 118.37(16) . . ?
O1 N2 Pd1 121.51(15) . . ?
C12 N3 O2 119.7(2) . . ?
C12 N3 Pd1 118.26(17) . . ?
O2 N3 Pd1 122.04(15) . . ?
C6 N4 C1 117.0(2) . . ?
C6 N4 Pd1 130.99(17) . . ?
C1 N4 Pd1 112.02(16) . . ?
N4 C1 C8 123.0(3) . . ?
N4 C1 C12 115.5(2) . . ?
C8 C1 C12 121.5(2) . . ?
N1 C2 C11 122.4(2) . . ?
N1 C2 C4 114.9(2) . . ?
C11 C2 C4 122.6(2) . . ?
C9 C3 C5 119.1(2) . . ?
C9 C3 H2 120.5 . . ?
C5 C3 H2 120.5 . . ?
N2 C4 C2 115.1(2) . . ?
N2 C4 H3 122.5 . . ?
C2 C4 H3 122.5 . . ?
C3 C5 C11 118.6(2) . . ?
C3 C5 H4 120.7 . . ?
C11 C5 H4 120.7 . . ?
N4 C6 C10 122.7(3) . . ?
N4 C6 H5 118.6 . . ?
C10 C6 H5 118.6 . . ?
C10 C7 C8 119.0(2) . . ?
C10 C7 H6 120.5 . . ?
C8 C7 H6 120.5 . . ?
C1 C8 C7 118.9(3) . . ?
C1 C8 H7 120.6 . . ?
C7 C8 H7 120.6 . . ?
N1 C9 C3 123.0(2) . . ?
N1 C9 H8 118.5 . . ?
C3 C9 H8 118.5 . . ?
C7 C10 C6 119.5(3) . . ?
C7 C10 H9 120.3 . . ?
C6 C10 H9 120.3 . . ?
C2 C11 C5 119.3(2) . . ?
C2 C11 H10 120.3 . . ?
C5 C11 H10 120.3 . . ?
N3 C12 C1 115.2(2) . . ?
N3 C12 H11 122.4 . . ?
C1 C12 H11 122.4 . . ?
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 N2 1.9891(19) . y
Pd1 N3 1.9957(19) . y
Pd1 N1 2.0673(19) . y
Pd1 N4 2.074(2) . y
O1 N2 1.331(2) . ?
O2 N3 1.336(3) . ?
O2 H1 0.8400 . ?
N1 C9 1.341(3) . ?
N1 C2 1.362(3) . ?
N2 C4 1.284(3) . ?
N3 C12 1.282(3) . ?
N4 C6 1.342(3) . ?
N4 C1 1.367(3) . ?
C1 C8 1.376(4) . ?
C1 C12 1.456(3) . ?
C2 C11 1.375(3) . ?
C2 C4 1.460(4) . ?
C3 C9 1.380(4) . ?
C3 C5 1.384(4) . ?
C3 H2 0.9500 . ?
C4 H3 0.9500 . ?
C5 C11 1.387(4) . ?
C5 H4 0.9500 . ?
C6 C10 1.383(4) . ?
C6 H5 0.9500 . ?
C7 C10 1.378(4) . ?
C7 C8 1.379(4) . ?
C7 H6 0.9500 . ?
C8 H7 0.9500 . ?
C9 H8 0.9500 . ?
C10 H9 0.9500 . ?
C11 H10 0.9500 . ?
C12 H11 0.9500 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Pd1 N1 C9 179.3(2) . . . . ?
N3 Pd1 N1 C9 153.5(6) . . . . ?
N4 Pd1 N1 C9 1.8(3) . . . . ?
N2 Pd1 N1 C2 0.58(17) . . . . ?
N3 Pd1 N1 C2 -25.2(7) . . . . ?
N4 Pd1 N1 C2 -176.87(16) . . . . ?
N3 Pd1 N2 C4 177.0(2) . . . . ?
N1 Pd1 N2 C4 0.03(19) . . . . ?
N4 Pd1 N2 C4 158.4(6) . . . . ?
N3 Pd1 N2 O1 -4.2(2) . . . . ?
N1 Pd1 N2 O1 178.8(2) . . . . ?
N4 Pd1 N2 O1 -22.8(8) . . . . ?
N2 Pd1 N3 C12 -178.6(2) . . . . ?
N1 Pd1 N3 C12 -153.3(6) . . . . ?
N4 Pd1 N3 C12 -0.8(2) . . . . ?
N2 Pd1 N3 O2 1.6(2) . . . . ?
N1 Pd1 N3 O2 27.0(8) . . . . ?
N4 Pd1 N3 O2 179.4(2) . . . . ?
N2 Pd1 N4 C6 -159.7(6) . . . . ?
N3 Pd1 N4 C6 -178.6(3) . . . . ?
N1 Pd1 N4 C6 -2.0(3) . . . . ?
N2 Pd1 N4 C1 19.7(8) . . . . ?
N3 Pd1 N4 C1 0.86(17) . . . . ?
N1 Pd1 N4 C1 177.45(16) . . . . ?
C6 N4 C1 C8 1.0(4) . . . . ?
Pd1 N4 C1 C8 -178.6(2) . . . . ?
C6 N4 C1 C12 178.6(2) . . . . ?
Pd1 N4 C1 C12 -0.9(3) . . . . ?
C9 N1 C2 C11 -1.8(4) . . . . ?
Pd1 N1 C2 C11 177.1(2) . . . . ?
C9 N1 C2 C4 -179.9(2) . . . . ?
Pd1 N1 C2 C4 -1.0(3) . . . . ?
O1 N2 C4 C2 -179.4(2) . . . . ?
Pd1 N2 C4 C2 -0.6(3) . . . . ?
N1 C2 C4 N2 1.1(4) . . . . ?
C11 C2 C4 N2 -177.1(2) . . . . ?
C9 C3 C5 C11 -2.0(4) . . . . ?
C1 N4 C6 C10 -1.0(4) . . . . ?
Pd1 N4 C6 C10 178.4(2) . . . . ?
N4 C1 C8 C7 0.0(4) . . . . ?
C12 C1 C8 C7 -177.5(3) . . . . ?
C10 C7 C8 C1 -1.0(5) . . . . ?
C2 N1 C9 C3 1.1(4) . . . . ?
Pd1 N1 C9 C3 -177.6(2) . . . . ?
C5 C3 C9 N1 0.8(4) . . . . ?
C8 C7 C10 C6 1.0(5) . . . . ?
N4 C6 C10 C7 0.0(4) . . . . ?
N1 C2 C11 C5 0.5(4) . . . . ?
C4 C2 C11 C5 178.6(3) . . . . ?
C3 C5 C11 C2 1.4(4) . . . . ?
O2 N3 C12 C1 -179.7(2) . . . . ?
Pd1 N3 C12 C1 0.5(3) . . . . ?
N4 C1 C12 N3 0.3(4) . . . . ?
C8 C1 C12 N3 178.0(3) . . . . ?
