#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/15/2201502.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_2201502
loop_
_publ_author_name
'Jian-Kai Cheng'
'Zhao-Ji Li'
'Yao Kang'
'Yu-Biao Chen'
'Ye-Yan Qin'
'Yi-Hang Wen'
'Yuan-Gen Yao'
_publ_section_title
Dichloro[2,2'-hydroxy(ethoxy)methylenedipyridine-κ²N,N']palladium(II)
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m768
_journal_page_last               m769
_journal_paper_doi               10.1107/S1600536802021281
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Pd Cl2 (C13 H14 N2 O2)]'
_chemical_formula_moiety         'C13 H14 Cl2 N2 O2 Pd'
_chemical_formula_sum            'C13 H14 Cl2 N2 O2 Pd'
_chemical_formula_weight         407.56
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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
_cell_angle_beta                 93.162(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.82770(10)
_cell_length_b                   12.0717(3)
_cell_length_c                   12.68850(10)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.33
_cell_volume                     1503.03(4)
_computing_cell_refinement       'SAINT (Siemens, 1994)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SHELXTL (Bruker, 1999)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Siemens SMART 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  0.0188
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4510
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.33
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.591
_exptl_absorpt_correction_T_max  0.727
_exptl_absorpt_correction_T_min  0.558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.801
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             808
_exptl_crystal_size_max          .36
_exptl_crystal_size_mid          .22
_exptl_crystal_size_min          .20
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.632
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2600
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0225P)²+2.9262P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0783
_reflns_number_gt                2270
_reflns_number_total             2600
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lh6009.cif
_cod_data_source_block           I
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1503.03(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2201502
_cod_database_fobs_code          2201502
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'
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_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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_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 ?
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 ?
