##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# 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.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
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#                                                                            #
#            Copyright International Union of Crystallography                #
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##############################################################################
                                             
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
;
_chemical_name_common     ?
_chemical_formula_moiety     'C13 H14 Cl2 N2 O2 Pd'
_chemical_formula_sum     'C13 H14 Cl2 N2 O2 Pd'
_chemical_formula_iupac     '[Pd Cl2 (C13 H14 N2 O2)]'
_chemical_formula_weight     407.56
_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     9.82770(10)
_cell_length_b     12.0717(3)
_cell_length_c     12.68850(10)
_cell_angle_alpha     90
_cell_angle_beta     93.162(2)
_cell_angle_gamma     90
_cell_volume     1503.03(2)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min     2.33
_cell_measurement_theta_max     25.03
_cell_measurement_temperature     293(2)
_exptl_crystal_description     'column'
_exptl_crystal_colour     'yellow'
_exptl_crystal_size_max     .36
_exptl_crystal_size_mid     .22
_exptl_crystal_size_min     .20
_exptl_crystal_density_diffrn     1.801
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     808
_exptl_absorpt_coefficient_mu     1.591
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min     0.558
_exptl_absorpt_correction_T_max     0.727
_exptl_special_details
;
 ?
;
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Siemens SMART CCD'
_diffrn_measurement_method     'φ and ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     4510
_diffrn_reflns_av_R_equivalents     0.0188
_diffrn_reflns_av_sigmaI/netI     0.0293
_diffrn_reflns_theta_min     2.33
_diffrn_reflns_theta_max     25.03
_diffrn_reflns_theta_full     25.03
_diffrn_measured_fraction_theta_max     0.976
_diffrn_measured_fraction_theta_full     0.976
_diffrn_reflns_limit_h_min     -9
_diffrn_reflns_limit_h_max     11
_diffrn_reflns_limit_k_min     -9
_diffrn_reflns_limit_k_max     14
_diffrn_reflns_limit_l_min     -15
_diffrn_reflns_limit_l_max     11
_diffrn_standards_number     0
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     0
_refine_special_details
;
 The structure was solved by direct methods and successive Fourier difference
 syntheses.
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total     2600
_reflns_number_gt     2270
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0406
_refine_ls_R_factor_gt     0.0321
_refine_ls_wR_factor_gt     0.0724
_refine_ls_wR_factor_ref     0.0783
_refine_ls_goodness_of_fit_ref     1.147
_refine_ls_restrained_S_all     1.147
_refine_ls_number_reflns     2600
_refine_ls_number_parameters     181
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
     'calc w = 1/[σ²(Fo²)+(0.0225P)²+2.9262P] where P = (Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.316
_refine_diff_density_min     -0.632
_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'
    'O' 'O' 0.0106 0.0060
                         '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     'SMART (Siemens, 1996)'
_computing_cell_refinement     'SAINT (Siemens, 1994)'
_computing_data_reduction     'SHELXTL (Bruker, 1999)'
_computing_structure_solution     'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'SHELXTL'
_computing_publication_material     'SHELXTL'
loop_
    _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
    _atom_site_type_symbol
    Pd1 0.18888(3) 0.07957(2) 0.73840(2) 0.03211(11) Uani d . 1 . . Pd
    Cl2 -0.03247(11) 0.11059(11) 0.67829(10) 0.0508(3) Uani d . 1 . . Cl
    Cl1 0.11749(13) 0.01755(9) 0.89699(9) 0.0501(3) Uani d . 1 . . Cl
    O1 0.5394(3) 0.3071(2) 0.7049(2) 0.0411(7) Uani d . 1 . . O
    H1A 0.5128 0.3654 0.6777 0.062 Uiso calc R 1 . . H
    N2 0.2575(3) 0.1355(3) 0.6002(3) 0.0335(7) Uani d . 1 . . N
    C7 0.3650(4) 0.2062(3) 0.6023(3) 0.0340(9) Uani d . 1 . . C
    C6 0.4293(4) 0.2342(3) 0.7110(3) 0.0338(9) Uani d . 1 . . C
    C11 0.2024(4) 0.1023(4) 0.5067(3) 0.0405(10) Uani d . 1 . . C
    H11A 0.1285 0.0541 0.5053 0.049 Uiso calc R 1 . . H
    C1 0.4288(5) -0.0453(4) 0.8291(4) 0.0455(11) Uani d . 1 . . C
    H1B 0.3632 -0.0983 0.8425 0.055 Uiso calc R 1 . . H
    C4 0.6216(4) 0.1076(4) 0.7854(4) 0.0454(11) Uani d . 1 . . C
    H4A 0.6864 0.1596 0.7678 0.055 Uiso calc R 1 . . H
    C5 0.4846(4) 0.1269(3) 0.7626(3) 0.0349(9) Uani d . 1 . . C
    C3 0.6610(5) 0.0093(4) 0.8351(4) 0.0556(13) Uani d . 1 . . C
    H3A 0.7524 -0.0042 0.8536 0.067 Uiso calc R 1 . . H
    C2 0.5638(5) -0.0674(4) 0.8563(4) 0.0586(14) Uani d . 1 . . C
    H2A 0.5886 -0.1340 0.8888 0.070 Uiso calc R 1 . . H
    N1 0.3898(3) 0.0507(3) 0.7840(3) 0.0365(8) Uani d . 1 . . N
    C10 0.2511(5) 0.1370(4) 0.4127(4) 0.0483(11) Uani d . 1 . . C
    H10A 0.2112 0.1122 0.3488 0.058 Uiso calc R 1 . . H
    C8 0.4161(4) 0.2443(4) 0.5110(3) 0.0389(10) Uani d . 1 . . C
    H8A 0.4887 0.2939 0.5137 0.047 Uiso calc R 1 . . H
    C9 0.3596(5) 0.2088(4) 0.4144(4) 0.0484(11) Uani d . 1 . . C
    H9A 0.3945 0.2332 0.3518 0.058 Uiso calc R 1 . . H
    O2 0.3243(2) 0.2797(2) 0.7691(2) 0.0316(6) Uani d . 1 . . O
    C12 0.3637(4) 0.3085(4) 0.8775(3) 0.0420(10) Uani d . 1 . . C
    H12A 0.4154 0.3770 0.8798 0.050 Uiso calc R 1 . . H
    H12B 0.4200 0.2505 0.9099 0.050 Uiso calc R 1 . . H
    C13 0.2364(5) 0.3219(4) 0.9348(4) 0.0549(13) Uani d . 1 . . C
    H13A 0.2593 0.3409 1.0071 0.082 Uiso calc R 1 . . H
    H13B 0.1862 0.2537 0.9320 0.082 Uiso calc R 1 . . H
    H13C 0.1818 0.3797 0.9023 0.082 Uiso calc R 1 . . H
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
    Pd1 0.03223(18) 0.02898(18) 0.03556(18) -0.00490(13) 0.00571(12)
                                                                    -0.00013(13)
    Cl2 0.0313(5) 0.0600(7) 0.0611(7) -0.0023(5) 0.0034(5) -0.0073(6)
    Cl1 0.0674(7) 0.0406(6) 0.0444(6) -0.0085(5) 0.0217(5) 0.0015(5)
    O1 0.0307(14) 0.0368(16) 0.0555(18) -0.0056(12) 0.0011(13) 0.0013(14)
    N2 0.0301(17) 0.0330(18) 0.0376(19) -0.0016(14) 0.0029(14) 0.0003(15)
    C7 0.029(2) 0.030(2) 0.042(2) 0.0039(16) 0.0043(17) 0.0028(18)
    C6 0.0249(19) 0.032(2) 0.045(2) -0.0039(16) 0.0048(17) -0.0036(18)
    C11 0.036(2) 0.042(2) 0.043(2) -0.0021(19) -0.0022(18) 0.001(2)
    C1 0.052(3) 0.034(2) 0.050(3) 0.000(2) 0.000(2) 0.006(2)
    C4 0.034(2) 0.045(3) 0.057(3) 0.002(2) -0.003(2) -0.005(2)
    C5 0.036(2) 0.032(2) 0.037(2) 0.0010(17) 0.0027(17) -0.0050(17)
    C3 0.048(3) 0.052(3) 0.065(3) 0.016(2) -0.010(2) -0.006(3)
    C2 0.066(3) 0.045(3) 0.064(3) 0.019(3) -0.007(3) 0.005(2)
    N1 0.0426(19) 0.0325(19) 0.0348(19) 0.0052(15) 0.0048(15) 0.0006(15)
    C10 0.043(2) 0.063(3) 0.038(2) 0.004(2) -0.0017(19) -0.002(2)
    C8 0.037(2) 0.038(2) 0.044(2) 0.0002(18) 0.0116(19) 0.0088(19)
    C9 0.048(3) 0.059(3) 0.039(2) 0.005(2) 0.010(2) 0.013(2)
    O2 0.0275(13) 0.0335(15) 0.0340(14) 0.0011(11) 0.0031(11) -0.0026(12)
    C12 0.045(2) 0.040(2) 0.041(2) -0.002(2) -0.0026(19) -0.0038(19)
    C13 0.061(3) 0.054(3) 0.051(3) -0.009(3) 0.019(2) -0.013(2)
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds 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
    Pd1 N2 . 2.029(3) yes
    Pd1 N1 . 2.057(3) yes
    Pd1 Cl1 . 2.2929(11) yes
    Pd1 Cl2 . 2.2959(11) yes
    O1 C6 . 1.400(4) ?
    O1 H1A . 0.8200 ?
    N2 C11 . 1.337(5) ?
    N2 C7 . 1.357(5) ?
    C7 C8 . 1.369(6) ?
    C7 C6 . 1.523(6) ?
    C6 O2 . 1.412(4) ?
    C6 C5 . 1.537(6) ?
    C11 C10 . 1.376(6) ?
    C11 H11A . 0.9300 ?
    C1 N1 . 1.339(5) ?
    C1 C2 . 1.378(7) ?
    C1 H1B . 0.9300 ?
    C4 C5 . 1.380(6) ?
    C4 C3 . 1.389(7) ?
    C4 H4A . 0.9300 ?
    C5 N1 . 1.348(5) ?
    C3 C2 . 1.368(7) ?
    C3 H3A . 0.9300 ?
    C2 H2A . 0.9300 ?
    C10 C9 . 1.374(6) ?
    C10 H10A . 0.9300 ?
    C8 C9 . 1.386(6) ?
    C8 H8A . 0.9300 ?
    C9 H9A . 0.9300 ?
    O2 C12 . 1.451(5) ?
    C12 C13 . 1.490(6) ?
    C12 H12A . 0.9700 ?
    C12 H12B . 0.9700 ?
    C13 H13A . 0.9600 ?
    C13 H13B . 0.9600 ?
    C13 H13C . 0.9600 ?
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
    N2 Pd1 N1 . . 86.56(13) yes
    N2 Pd1 Cl1 . . 178.32(10) yes
    N1 Pd1 Cl1 . . 91.91(10) yes
    N2 Pd1 Cl2 . . 90.71(9) yes
    N1 Pd1 Cl2 . . 176.93(10) yes
    Cl1 Pd1 Cl2 . . 90.84(5) yes
    C6 O1 H1A . . 109.5 ?
    C11 N2 C7 . . 118.9(4) ?
    C11 N2 Pd1 . . 122.0(3) yes
    C7 N2 Pd1 . . 119.1(3) yes
    N2 C7 C8 . . 121.1(4) ?
    N2 C7 C6 . . 116.2(3) ?
    C8 C7 C6 . . 122.6(4) ?
    O1 C6 O2 . . 112.0(3) ?
    O1 C6 C7 . . 111.9(3) ?
    O2 C6 C7 . . 106.2(3) ?
    O1 C6 C5 . . 107.3(3) ?
    O2 C6 C5 . . 110.9(3) ?
    C7 C6 C5 . . 108.5(3) ?
    N2 C11 C10 . . 122.3(4) ?
    N2 C11 H11A . . 118.8 ?
    C10 C11 H11A . . 118.8 ?
    N1 C1 C2 . . 121.6(4) ?
    N1 C1 H1B . . 119.2 ?
    C2 C1 H1B . . 119.2 ?
    C5 C4 C3 . . 119.0(4) ?
    C5 C4 H4A . . 120.5 ?
    C3 C4 H4A . . 120.5 ?
    N1 C5 C4 . . 121.2(4) ?
    N1 C5 C6 . . 115.4(3) ?
    C4 C5 C6 . . 123.3(4) ?
    C2 C3 C4 . . 119.2(4) ?
    C2 C3 H3A . . 120.4 ?
    C4 C3 H3A . . 120.4 ?
    C3 C2 C1 . . 119.5(5) ?
    C3 C2 H2A . . 120.2 ?
    C1 C2 H2A . . 120.2 ?
    C1 N1 C5 . . 119.5(4) ?
    C1 N1 Pd1 . . 121.0(3) ?
    C5 N1 Pd1 . . 119.4(3) ?
    C9 C10 C11 . . 119.0(4) ?
    C9 C10 H10A . . 120.5 ?
    C11 C10 H10A . . 120.5 ?
    C7 C8 C9 . . 119.8(4) ?
    C7 C8 H8A . . 120.1 ?
    C9 C8 H8A . . 120.1 ?
    C10 C9 C8 . . 118.8(4) ?
    C10 C9 H9A . . 120.6 ?
    C8 C9 H9A . . 120.6 ?
    C6 O2 C12 . . 115.1(3) ?
    O2 C12 C13 . . 107.6(3) ?
    O2 C12 H12A . . 110.2 ?
    C13 C12 H12A . . 110.2 ?
    O2 C12 H12B . . 110.2 ?
    C13 C12 H12B . . 110.2 ?
    H12A C12 H12B . . 108.5 ?
    C12 C13 H13A . . 109.5 ?
    C12 C13 H13B . . 109.5 ?
    H13A C13 H13B . . 109.5 ?
    C12 C13 H13C . . 109.5 ?
    H13A C13 H13C . . 109.5 ?
    H13B C13 H13C . . 109.5 ?
data_global
_journal_date_recd_electronic     2002-10-31
_journal_date_accepted     2002-11-20
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2002
_journal_volume     58
_journal_issue     12
_journal_page_first     m768
_journal_page_last     m769
_journal_paper_category     EM
_publ_contact_author_name     'Yuan-Gen Yao'
_publ_contact_author_address
;
  The State Key Laboratory of Structural Chemistry,
  Fujian Institute of Research on the Structure of Matter,
  the Chinese Academy of Sciences,
  Fuzhou, Fujian 350002,
  People's Republic of China
;
_publ_contact_author_email     'yyg@ms.fjirsm.ac.cn'
_publ_contact_author_fax     '86-591-3714946'
_publ_contact_author_phone     '86-591-3711523'
_publ_section_title
;
Dichloro[2,2'-hydroxy(ethoxy)methylenedipyridine-κ²N,N']palladium(II)
;
loop_
    _publ_author_name
    _publ_author_address
    'Jian-Kai Cheng'
;
  The State Key Laboratory of Structural Chemistry,
  Fujian Institute of Research on the Structure of Matter,
  the Chinese Academy of Sciences,
  Fuzhou, Fujian 350002,
  People's Republic of China
;
    'Zhao-Ji Li'
;
  The State Key Laboratory of Structural Chemistry,
  Fujian Institute of Research on the Structure of Matter,
  the Chinese Academy of Sciences,
  Fuzhou, Fujian 350002,
  People's Republic of China
;
    'Yao Kang'
;
  The State Key Laboratory of Structural Chemistry,
  Fujian Institute of Research on the Structure of Matter,
  the Chinese Academy of Sciences,
  Fuzhou, Fujian 350002,
  People's Republic of China
;
    'Yu-Biao Chen'
;
  The State Key Laboratory of Structural Chemistry,
  Fujian Institute of Research on the Structure of Matter,
  the Chinese Academy of Sciences,
  Fuzhou, Fujian 350002,
  People's Republic of China
;
    'Ye-Yan Qin'
;
  The State Key Laboratory of Structural Chemistry,
  Fujian Institute of Research on the Structure of Matter,
  the Chinese Academy of Sciences,
  Fuzhou, Fujian 350002,
  People's Republic of China
;
    'Yi-Hang Wen'
;
  The State Key Laboratory of Structural Chemistry,
  Fujian Institute of Research on the Structure of Matter,
  the Chinese Academy of Sciences,
  Fuzhou, Fujian 350002,
  People's Republic of China
;
    'Yuan-Gen Yao'
;
  The State Key Laboratory of Structural Chemistry,
  Fujian Institute of Research on the Structure of Matter,
  the Chinese Academy of Sciences,
  Fuzhou, Fujian 350002,
  People's Republic of China
;
