#------------------------------------------------------------------------------
#$Date: 2016-02-18 13:25:00 +0100 (jue 18 de feb de 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/32/8103220.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_8103220
loop_
_publ_author_name
'Kwang Ha'
_publ_section_title
;
 Crystal structure of dichloro(2-pyridinealdoxime-?2N,N')palladium(II),
 PdCl2(C6H6N2O)
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              525
_journal_volume                  226
_journal_year                    2011
_chemical_formula_moiety         'C6 H6 Cl2 N2 O Pd'
_chemical_formula_sum            'C6 H6 Cl2 N2 O Pd'
_chemical_formula_weight         299.43
_chemical_name_systematic
; 
Dichloro(2-pyridinealdoxime-κ²N,N')palladium(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 100.506(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.1726(7)
_cell_length_b                   15.9478(18)
_cell_length_c                   9.1145(10)
_cell_measurement_reflns_used    2472
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.07
_cell_measurement_theta_min      2.55
_cell_volume                     882.18(17)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics
'ORTEP-III (Farrugia, 1997) and PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       'φ and ω 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  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0672
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6412
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.55
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.657
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.544
_refine_diff_density_min         -1.365
_refine_diff_density_rms         0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         2169
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0405P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.0987
_reflns_number_gt                1465
_reflns_number_total             2169
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3543.cff
_cod_data_source_block           pdcl2(pyal)
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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/c'
_cod_database_code               8103220
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 -0.00742(7) 0.27638(3) 0.45139(5) 0.02522(15) Uani 1 1 d .
Cl1 Cl -0.1734(2) 0.39831(9) 0.50493(18) 0.0374(4) Uani 1 1 d .
Cl2 Cl -0.2273(2) 0.19458(9) 0.56953(16) 0.0328(3) Uani 1 1 d .
O1 O 0.2148(7) 0.4243(3) 0.3381(6) 0.0430(12) Uani 1 1 d .
H1O H 0.124(10) 0.441(4) 0.382(8) 0.05(2) Uiso 1 1 d .
N1 N 0.1622(7) 0.1794(3) 0.3813(5) 0.0279(10) Uani 1 1 d .
N2 N 0.2030(7) 0.3394(3) 0.3492(5) 0.0297(11) Uani 1 1 d .
C1 C 0.1352(9) 0.0975(4) 0.4002(7) 0.0379(15) Uani 1 1 d .
H1 H 0.0297 0.0793 0.4573 0.045 Uiso 1 1 calc R
C2 C 0.2556(10) 0.0382(4) 0.3393(7) 0.0437(16) Uani 1 1 d .
H2 H 0.2333 -0.0199 0.3546 0.052 Uiso 1 1 calc R
C3 C 0.4082(9) 0.0641(4) 0.2561(7) 0.0393(15) Uani 1 1 d .
H3 H 0.4915 0.0242 0.2124 0.047 Uiso 1 1 calc R
C4 C 0.4388(9) 0.1494(4) 0.2371(7) 0.0340(14) Uani 1 1 d .
H4 H 0.5444 0.1687 0.1810 0.041 Uiso 1 1 calc R
C5 C 0.3144(9) 0.2053(3) 0.3003(6) 0.0291(13) Uani 1 1 d .
C6 C 0.3358(9) 0.2955(3) 0.2881(6) 0.0303(13) Uani 1 1 d .
H6 H 0.4417 0.3204 0.2380 0.036 Uiso 1 1 calc R
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pd1 0.0254(2) 0.0221(2) 0.0308(3) -0.00054(18) 0.01222(18) 0.00015(17)
Cl1 0.0388(8) 0.0247(8) 0.0555(10) -0.0023(7) 0.0264(7) 0.0025(6)
Cl2 0.0329(8) 0.0295(8) 0.0402(8) 0.0037(6) 0.0181(7) -0.0009(6)
O1 0.046(3) 0.020(2) 0.072(3) -0.001(2) 0.034(3) -0.0055(18)
N1 0.025(2) 0.026(3) 0.033(3) -0.006(2) 0.008(2) 0.0045(19)
N2 0.030(3) 0.022(3) 0.040(3) -0.002(2) 0.013(2) -0.0024(19)
C1 0.037(3) 0.024(3) 0.056(4) 0.002(3) 0.020(3) -0.004(2)
C2 0.058(4) 0.023(3) 0.056(4) -0.001(3) 0.026(4) 0.004(3)
C3 0.040(4) 0.031(4) 0.051(4) -0.008(3) 0.018(3) 0.008(3)
C4 0.029(3) 0.034(3) 0.042(4) -0.004(3) 0.015(3) 0.000(2)
C5 0.026(3) 0.031(3) 0.032(3) -0.004(2) 0.009(3) 0.000(2)
C6 0.028(3) 0.031(3) 0.036(3) -0.001(3) 0.016(3) -0.007(2)
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'
Cl Cl 0.1484 0.1585 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N2 Pd1 N1 79.70(18)
N2 Pd1 Cl2 175.00(13)
N1 Pd1 Cl2 95.61(13)
N2 Pd1 Cl1 91.48(13)
N1 Pd1 Cl1 170.92(13)
Cl2 Pd1 Cl1 93.27(5)
N2 O1 H1O 104(5)
C1 N1 C5 118.9(5)
C1 N1 Pd1 128.4(4)
C5 N1 Pd1 112.7(4)
C6 N2 O1 117.7(4)
C6 N2 Pd1 116.6(4)
O1 N2 Pd1 125.7(3)
N1 C1 C2 122.1(5)
N1 C1 H1 119.0
C2 C1 H1 119.0
C3 C2 C1 119.2(6)
C3 C2 H2 120.4
C1 C2 H2 120.4
C2 C3 C4 119.0(5)
C2 C3 H3 120.5
C4 C3 H3 120.5
C5 C4 C3 119.1(5)
C5 C4 H4 120.5
C3 C4 H4 120.5
N1 C5 C4 121.7(5)
N1 C5 C6 115.1(5)
C4 C5 C6 123.2(5)
N2 C6 C5 115.8(5)
N2 C6 H6 122.1
C5 C6 H6 122.1
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Pd1 N2 2.002(4)
Pd1 N1 2.034(4)
Pd1 Cl2 2.2882(14)
Pd1 Cl1 2.2916(14)
O1 N2 1.360(6)
O1 H1O 0.79(6)
N1 C1 1.332(7)
N1 C5 1.361(7)
N2 C6 1.280(7)
C1 C2 1.380(8)
C1 H1 0.9500
C2 C3 1.376(8)
C2 H2 0.9500
C3 C4 1.388(8)
C3 H3 0.9500
C4 C5 1.371(7)
C4 H4 0.9500
C5 C6 1.450(7)
C6 H6 0.9500
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1O Cl1 0.79(6) 2.42(7) 3.091(4) 144(6) .
O1 H1O Cl1 0.79(6) 2.76(7) 3.202(5) 117(6) 3_566
C1 H1 Cl2 0.95 2.74 3.323(6) 120.0 .
C3 H3 O1 0.95 2.52 3.442(7) 164.4 2_645
C4 H4 Cl1 0.95 2.79 3.554(6) 138.4 4_665
C6 H6 Cl2 0.95 2.78 3.637(6) 150.3 4_665
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
N2 Pd1 N1 C1 -179.8(5)
Cl2 Pd1 N1 C1 1.9(5)
Cl1 Pd1 N1 C1 -165.8(6)
N2 Pd1 N1 C5 -2.7(4)
Cl2 Pd1 N1 C5 179.0(3)
Cl1 Pd1 N1 C5 11.3(11)
N1 Pd1 N2 C6 1.2(4)
Cl2 Pd1 N2 C6 21.4(19)
Cl1 Pd1 N2 C6 -176.6(4)
N1 Pd1 N2 O1 -179.5(5)
Cl2 Pd1 N2 O1 -159.4(13)
Cl1 Pd1 N2 O1 2.7(4)
C5 N1 C1 C2 -0.4(9)
Pd1 N1 C1 C2 176.5(5)
N1 C1 C2 C3 -0.1(10)
C1 C2 C3 C4 0.7(10)
C2 C3 C4 C5 -0.7(9)
C1 N1 C5 C4 0.5(8)
Pd1 N1 C5 C4 -177.0(4)
C1 N1 C5 C6 -178.8(5)
Pd1 N1 C5 C6 3.8(6)
C3 C4 C5 N1 0.1(9)
C3 C4 C5 C6 179.3(5)
O1 N2 C6 C5 -178.8(5)
Pd1 N2 C6 C5 0.5(6)
N1 C5 C6 N2 -2.9(7)
C4 C5 C6 N2 177.8(5)
