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#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/84/2208470.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2208470
loop_
_publ_author_name
'Liao, Chun-Yi'
'Lee, Hon Man'
_publ_section_title
;
 trans-Dichlorodipyridinepalladium(II)
;
_journal_coeditor_code           AC2006
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m680
_journal_page_last               m681
_journal_paper_doi               10.1107/S160053680600688X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Pd Cl2 (C5 H5 N)2]'
_chemical_formula_moiety         'C10 H10 Cl2 N2 Pd'
_chemical_formula_sum            'C10 H10 Cl2 N2 Pd'
_chemical_formula_weight         335.50
_chemical_name_systematic
;
trans-Dichlorodipyridinepalladium(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_cell_angle_alpha                80.852(4)
_cell_angle_beta                 84.578(4)
_cell_angle_gamma                89.163(4)
_cell_formula_units_Z            1
_cell_length_a                   5.4624(3)
_cell_length_b                   6.9863(4)
_cell_length_c                   7.5977(5)
_cell_measurement_reflns_used    2287
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.8
_cell_measurement_theta_min      3.0
_cell_volume                     284.97(3)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        APEX2
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEX-II'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0132
_diffrn_reflns_av_sigmaI/netI    0.0179
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3106
_diffrn_reflns_theta_full        27.89
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         2.95
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.062
_exptl_absorpt_correction_T_max  0.8691
_exptl_absorpt_correction_T_min  0.7900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.955
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             164
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.078
_refine_diff_density_min         -0.515
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     70
_refine_ls_number_reflns         1352
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0242
_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)+(0.0193P)²+0.8582P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0642
_refine_ls_wR_factor_ref         0.0646
_reflns_number_gt                1329
_reflns_number_total             1352
_reflns_threshold_expression     I>2σ
_cod_data_source_file            ac2006.cif
_cod_data_source_block           I
_cod_database_code               2208470
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
C C1 0.2780(6) 0.6484(5) 0.3208(4) 0.0262(7) Uani d . 1
H H1 0.4183 0.5893 0.3716 0.031 Uiso calc R 1
C C2 0.1096(7) 0.7401(5) 0.4269(5) 0.0287(7) Uani d . 1
H H2 0.1338 0.7439 0.5485 0.034 Uiso calc R 1
C C3 -0.0950(6) 0.8262(5) 0.3527(5) 0.0288(7) Uani d . 1
H H3 -0.2138 0.8896 0.4228 0.035 Uiso calc R 1
C C4 -0.1236(6) 0.8185(5) 0.1748(5) 0.0256(6) Uani d . 1
H H4 -0.2630 0.8760 0.1215 0.031 Uiso calc R 1
C C5 0.0529(6) 0.7261(5) 0.0756(4) 0.0234(6) Uani d . 1
H H5 0.0345 0.7233 -0.0471 0.028 Uiso calc R 1
Cl Cl1 0.54527(15) 0.77274(12) -0.21529(11) 0.02848(18) Uani d . 1
N N1 0.2498(5) 0.6401(4) 0.1481(4) 0.0221(5) Uani d . 1
Pd Pd1 0.5000 0.5000 0.0000 0.01781(11) Uani d S 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
C1 0.0261(16) 0.0272(16) 0.0243(16) 0.0015(13) -0.0021(12) -0.0018(13)
C2 0.0363(18) 0.0287(17) 0.0213(16) -0.0003(14) 0.0001(13) -0.0061(13)
C3 0.0302(17) 0.0246(16) 0.0302(17) 0.0010(13) 0.0091(14) -0.0076(13)
C4 0.0200(14) 0.0225(15) 0.0334(18) 0.0039(12) 0.0007(12) -0.0040(13)
C5 0.0205(14) 0.0248(15) 0.0252(16) 0.0012(12) -0.0005(12) -0.0056(13)
Cl1 0.0294(4) 0.0287(4) 0.0241(4) 0.0079(3) 0.0028(3) 0.0019(3)
N1 0.0202(12) 0.0229(13) 0.0219(13) 0.0031(10) 0.0015(10) -0.0021(10)
Pd1 0.01492(16) 0.02151(17) 0.01628(17) 0.00439(11) -0.00025(11) -0.00193(12)
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N1 C1 C2 . . 122.2(3)
N1 C1 H1 . . 118.9
C2 C1 H1 . . 118.9
C1 C2 C3 . . 118.8(3)
C1 C2 H2 . . 120.6
C3 C2 H2 . . 120.6
C4 C3 C2 . . 119.0(3)
C4 C3 H3 . . 120.5
C2 C3 H3 . . 120.5
C5 C4 C3 . . 119.3(3)
C5 C4 H4 . . 120.4
C3 C4 H4 . . 120.4
N1 C5 C4 . . 121.8(3)
N1 C5 H5 . . 119.1
C4 C5 H5 . . 119.1
C5 N1 C1 . . 118.9(3)
C5 N1 Pd1 . . 120.6(2)
C1 N1 Pd1 . . 120.5(2)
N1 Pd1 N1 . 2_665 180.0
N1 Pd1 Cl1 . 2_665 89.70(8)
N1 Pd1 Cl1 2_665 2_665 90.30(8)
N1 Pd1 Cl1 . . 90.30(8)
N1 Pd1 Cl1 2_665 . 89.70(8)
Cl1 Pd1 Cl1 2_665 . 180.00(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 N1 . 1.346(4)
C1 C2 . 1.383(5)
C1 H1 . 0.9500
C2 C3 . 1.386(5)
C2 H2 . 0.9500
C3 C4 . 1.384(5)
C3 H3 . 0.9500
C4 C5 . 1.383(4)
C4 H4 . 0.9500
C5 N1 . 1.346(4)
C5 H5 . 0.9500
Cl1 Pd1 . 2.3052(8)
N1 Pd1 . 2.028(3)
Pd1 N1 2_665 2.028(3)
Pd1 Cl1 2_665 2.3051(8)
