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###        Electronic paper (Acta Crystallographica Section E)             ###
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#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
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# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
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# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
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#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
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data_I
_audit_creation_method     SHELXL97
_chemical_name_systematic
;
<i>trans</i>-dichloridodipyridinepalladium(II)
;
_chemical_name_common     ?
_chemical_formula_moiety     'C10 H10 Cl2 N2 Pd'
_chemical_formula_sum     'C10 H10 Cl2 N2 Pd'
_chemical_formula_iupac     '[Pd Cl2 (C5 H5 N1)2]'
_chemical_formula_weight     335.50
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/n'
_symmetry_space_group_name_Hall     '-P 2yn'
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'
_cell_length_a     3.9159(2)
_cell_length_b     8.7921(4)
_cell_length_c     16.2974(8)
_cell_angle_alpha     90.00
_cell_angle_beta     90.442(3)
_cell_angle_gamma     90.00
_cell_volume     561.09(5)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     4043
_cell_measurement_theta_min     2.5
_cell_measurement_theta_max     34.2
_cell_measurement_temperature     150(2)
_exptl_crystal_description     rod
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.45
_exptl_crystal_size_mid     0.10
_exptl_crystal_size_min     0.07
_exptl_crystal_density_diffrn     1.986
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     328
_exptl_absorpt_coefficient_mu     2.095
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 2003)'
_exptl_absorpt_correction_T_min     0.4524
_exptl_absorpt_correction_T_max     0.8672
_exptl_special_details     ?
_diffrn_ambient_temperature     150(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker SMART APEXII'
_diffrn_measurement_method     \w
_diffrn_reflns_number     5861
_diffrn_reflns_av_R_equivalents     0.0275
_diffrn_reflns_av_sigmaI/netI     0.0243
_diffrn_reflns_theta_min     2.63
_diffrn_reflns_theta_max     28.69
_diffrn_reflns_theta_full     28.69
_diffrn_measured_fraction_theta_max     0.997
_diffrn_measured_fraction_theta_full     0.997
_diffrn_reflns_limit_h_min     -5
_diffrn_reflns_limit_h_max     5
_diffrn_reflns_limit_k_min     -11
_diffrn_reflns_limit_k_max     8
_diffrn_reflns_limit_l_min     -22
_diffrn_reflns_limit_l_max     19
_diffrn_standards_number     0
_diffrn_standards_interval_count     .
_diffrn_standards_interval_time     .
_diffrn_standards_decay_%     ?
_refine_special_details
;
Refinement of <i>F</i>^2^ against ALL reflections. The weighted <i>R</i>-factor
<i>wR</i> and goodness of fit <i>S</i> are based on <i>F</i>^2^, conventional
<i>R</i>-factors <i>R</i> are based on <i>F</i>, with <i>F</i> set to zero for
negative <i>F</i>^2^. The threshold expression of <i>F</i>^2^ >
\s(<i>F</i>^2^) is used only for calculating <i>R</i>-factors(gt) <i>etc</i>.
and is not relevant to the choice of reflections for refinement.
<i>R</i>-factors based on <i>F</i>^2^ are statistically about twice as large
as those based on <i>F</i>, and <i>R</i>- factors based on ALL data will be
even larger.
;
_reflns_number_total     1445
_reflns_number_gt     1314
_reflns_threshold_expression     I>2\s
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0252
_refine_ls_R_factor_gt     0.0227
_refine_ls_wR_factor_gt     0.0551
_refine_ls_wR_factor_ref     0.0560
_refine_ls_goodness_of_fit_ref     1.098
_refine_ls_restrained_S_all     1.098
_refine_ls_number_reflns     1445
_refine_ls_number_parameters     70
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
       'calc w = 1/[\s^2^(Fo^2^)+(0.0105P)^2^+1.3011P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.907
_refine_diff_density_min     -1.030
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
_computing_data_collection     'APEX2 (Bruker, 2004)'
_computing_cell_refinement     'SAINT (Bruker, 2004)'
_computing_data_reduction     'SAINT (Bruker, 2004)'
_computing_structure_solution     'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)'
_computing_publication_material     'SHELXTL (Sheldrick, 2008)'
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
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    C C1 0.1177(6) 0.6747(3) 0.15154(15) 0.0203(5) Uani d . 1 . .
    H H1 0.2253 0.5833 0.1690 0.024 Uiso calc R 1 . .
    C C2 0.1019(7) 0.7956(3) 0.20522(16) 0.0249(5) Uani d . 1 . .
    H H2 0.1976 0.7878 0.2588 0.030 Uiso calc R 1 . .
    C C3 -0.0560(7) 0.9288(3) 0.17976(17) 0.0251(5) Uani d . 1 . .
    H H3 -0.0737 1.0130 0.2160 0.030 Uiso calc R 1 . .
    C C4 -0.1875(7) 0.9376(3) 0.10081(18) 0.0238(5) Uani d . 1 . .
    H H4 -0.2913 1.0288 0.0817 0.029 Uiso calc R 1 . .
    C C5 -0.1655(6) 0.8117(3) 0.05015(15) 0.0194(5) Uani d . 1 . .
    H H5 -0.2595 0.8169 -0.0037 0.023 Uiso calc R 1 . .
    Cl Cl1 0.24377(16) 0.64576(7) -0.10193(4) 0.01983(13) Uani d . 1 . .
    N N1 -0.0149(5) 0.6822(2) 0.07511(12) 0.0159(4) Uani d . 1 . .
    Pd Pd1 0.0000 0.5000 0.0000 0.01359(8) 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 0.0236(11) 0.0198(12) 0.0174(11) 0.0000(9) -0.0019(9) -0.0002(9)
    C2 0.0263(12) 0.0314(14) 0.0171(12) -0.0021(11) -0.0009(10) -0.0051(10)
    C3 0.0272(13) 0.0227(13) 0.0256(13) -0.0032(11) 0.0024(10) -0.0096(10)
    C4 0.0252(12) 0.0163(12) 0.0298(14) 0.0018(10) 0.0006(10) -0.0020(10)
    C5 0.0232(11) 0.0170(11) 0.0180(11) -0.0001(9) -0.0011(9) 0.0003(9)
    Cl1 0.0255(3) 0.0174(3) 0.0167(3) -0.0023(2) 0.0026(2) 0.0009(2)
    N1 0.0199(9) 0.0140(9) 0.0138(9) -0.0011(7) 0.0000(7) -0.0012(7)
    Pd1 0.01822(13) 0.01113(12) 0.01142(12) 0.00025(9) -0.00070(8) -0.00068(8)
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    C1 N1 . 1.347(3) ?
    C1 C2 . 1.379(4) ?
    C1 H1 . 0.950 ?
    C2 C3 . 1.386(4) ?
    C2 H2 . 0.950 ?
    C3 C4 . 1.385(4) ?
    C3 H3 . 0.950 ?
    C4 C5 . 1.384(4) ?
    C4 H4 . 0.950 ?
    C5 N1 . 1.344(3) ?
    C5 H5 . 0.950 ?
    Cl1 Pd1 . 2.3104(6) ?
    N1 Pd1 . 2.017(2) ?
    Pd1 N1 3_565 2.017(2) ?
    Pd1 Cl1 3_565 2.3104(6) ?
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
    _geom_angle_publ_flag
    N1 C1 C2 . . 122.0(2) ?
    N1 C1 H1 . . 119.0 ?
    C2 C1 H1 . . 119.0 ?
    C1 C2 C3 . . 118.9(2) ?
    C1 C2 H2 . . 120.5 ?
    C3 C2 H2 . . 120.5 ?
    C4 C3 C2 . . 119.2(2) ?
    C4 C3 H3 . . 120.4 ?
    C2 C3 H3 . . 120.4 ?
    C5 C4 C3 . . 119.0(2) ?
    C5 C4 H4 . . 120.5 ?
    C3 C4 H4 . . 120.5 ?
    N1 C5 C4 . . 121.8(2) ?
    N1 C5 H5 . . 119.1 ?
    C4 C5 H5 . . 119.1 ?
    C5 N1 C1 . . 119.1(2) ?
    C5 N1 Pd1 . . 120.25(16) ?
    C1 N1 Pd1 . . 120.64(17) ?
    N1 Pd1 N1 3_565 . 180.0 ?
    N1 Pd1 Cl1 3_565 . 89.43(6) ?
    N1 Pd1 Cl1 . . 90.57(6) ?
    N1 Pd1 Cl1 3_565 3_565 90.57(6) ?
    N1 Pd1 Cl1 . 3_565 89.42(6) ?
    Cl1 Pd1 Cl1 . 3_565 180.0 ?
data_global
_journal_date_recd_electronic     2008-10-01
_journal_date_accepted     2008-10-15
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2008
_journal_volume     64
_journal_issue     11
_journal_page_first     m1447
_journal_page_last     m1447
_journal_paper_category     QM
_journal_coeditor_code     BI2308
_publ_contact_author_name     'Professor Hon Man Lee'
_publ_contact_author_address
;
National Changhua University of Education
Department of Chemistry
Changhua 50058
Taiwan
;
_publ_contact_author_email     leehm@cc.ncue.edu.tw
_publ_contact_author_fax     '886-4-7211190'
_publ_contact_author_phone     '886-4-7232105x3523'
_publ_section_title
;
A new monoclinic polymorph of <i>trans</i>-dichloridodipyridinepalladium(II)
;
loop_
    _publ_author_name
    _publ_author_address
    'Lee, Hon Man'
;
National Changhua University of Education
Department of Chemistry
Changhua 50058
Taiwan
;
    'Liao, Chuang-Yi'
;
National Changhua University of Education
Department of Chemistry
Changhua 50058
Taiwan
;