#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/28/8102852.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_8102852
loop_
_publ_author_name
'Kwang Ha'
_publ_section_title
;
 Crystal structure of diacetato(2,2'-bipyridine-k2N,N')palladium(II)
 pentahydrate, Pd(CH3CO2)2(C10H8N2) · 5H2O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              665
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety         'C14 H14 N2 O4 Pd, 5(H2 O)'
_chemical_formula_sum            'C14 H24 N2 O9 Pd'
_chemical_formula_weight         470.75
_chemical_name_systematic
; 
Diacetato(2,2'-bipyridine-κ²N,N')palladium(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                115.053(2)
_cell_angle_beta                 97.102(2)
_cell_angle_gamma                98.043(2)
_cell_formula_units_Z            2
_cell_length_a                   6.9426(6)
_cell_length_b                   12.4669(11)
_cell_length_c                   12.8343(12)
_cell_measurement_reflns_used    2463
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.90
_cell_measurement_theta_min      3.03
_cell_volume                     975.50(15)
_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)'
_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 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0804
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6115
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.998
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.022
_refine_diff_density_min         -1.096
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3776
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.170
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0497
_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)+(0.0067P)²+2.6882P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.1086
_reflns_number_gt                3004
_reflns_number_total             3776
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3188.cff
_cod_data_source_block           pd(bipy)(oac)2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8102852
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.83453(7) 0.23708(4) 0.62797(4) 0.02457(14) Uani 1 1 d . . .
N1 N 0.7891(6) 0.0647(4) 0.6035(4) 0.0250(11) Uani 1 1 d . . .
N2 N 0.7693(7) 0.1546(4) 0.4521(4) 0.0249(11) Uani 1 1 d . . .
C1 C 0.8004(8) 0.0289(6) 0.6872(5) 0.0288(14) Uani 1 1 d . . .
H1 H 0.8314 0.0881 0.7671 0.035 Uiso 1 1 calc R . .
C2 C 0.7683(9) -0.0923(6) 0.6612(6) 0.0320(15) Uani 1 1 d . . .
H2 H 0.7779 -0.1160 0.7226 0.038 Uiso 1 1 calc R . .
C3 C 0.7225(9) -0.1780(6) 0.5461(6) 0.0322(15) Uani 1 1 d . . .
H3 H 0.6981 -0.2617 0.5273 0.039 Uiso 1 1 calc R . .
C4 C 0.7121(9) -0.1428(5) 0.4582(6) 0.0321(15) Uani 1 1 d . . .
H4 H 0.6842 -0.2016 0.3782 0.038 Uiso 1 1 calc R . .
C5 C 0.7427(8) -0.0201(5) 0.4876(5) 0.0250(13) Uani 1 1 d . . .
C6 C 0.7332(8) 0.0310(5) 0.4023(5) 0.0241(13) Uani 1 1 d . . .
C7 C 0.6895(9) -0.0364(6) 0.2827(5) 0.0341(15) Uani 1 1 d . . .
H7 H 0.6629 -0.1224 0.2490 0.041 Uiso 1 1 calc R . .
C8 C 0.6843(10) 0.0206(6) 0.2118(5) 0.0370(16) Uani 1 1 d . . .
H8 H 0.6553 -0.0256 0.1288 0.044 Uiso 1 1 calc R . .
C9 C 0.7217(9) 0.1457(6) 0.2620(6) 0.0409(17) Uani 1 1 d . . .
H9 H 0.7192 0.1868 0.2143 0.049 Uiso 1 1 calc R . .
C10 C 0.7628(9) 0.2098(6) 0.3831(5) 0.0316(15) Uani 1 1 d . . .
H10 H 0.7872 0.2958 0.4182 0.038 Uiso 1 1 calc R . .
O1 O 0.8853(6) 0.4055(3) 0.6401(4) 0.0324(10) Uani 1 1 d . . .
O2 O 0.5762(7) 0.4151(4) 0.6627(5) 0.0548(15) Uani 1 1 d . . .
C11 C 0.7398(9) 0.4607(5) 0.6563(6) 0.0318(15) Uani 1 1 d . . .
C12 C 0.7842(10) 0.5869(6) 0.6666(7) 0.052(2) Uani 1 1 d . . .
H12A H 0.6625 0.6186 0.6706 0.078 Uiso 1 1 calc R . .
H12B H 0.8345 0.5848 0.5978 0.078 Uiso 1 1 calc R . .
H12C H 0.8846 0.6395 0.7380 0.078 Uiso 1 1 calc R . .
O3 O 0.8918(5) 0.3057(4) 0.8046(3) 0.0281(10) Uani 1 1 d . . .
O4 O 1.2122(6) 0.3320(5) 0.8004(4) 0.0505(14) Uani 1 1 d . . .
C13 C 1.0788(9) 0.3379(5) 0.8554(6) 0.0316(15) Uani 1 1 d . . .
C14 C 1.1197(9) 0.3763(6) 0.9843(6) 0.0363(16) Uani 1 1 d . . .
H14A H 1.1646 0.3121 0.9993 0.054 Uiso 1 1 calc R . .
H14B H 0.9981 0.3913 1.0143 0.054 Uiso 1 1 calc R . .
H14C H 1.2234 0.4507 1.0239 0.054 Uiso 1 1 calc R . .
O5 O 0.7227(6) 0.4548(4) 0.3118(4) 0.0440(12) Uani 1 1 d . . .
H5A H 0.8351 0.4911 0.3131 0.066 Uiso 1 1 d R . .
H5B H 0.6371 0.4965 0.3132 0.066 Uiso 1 1 d R . .
O6 O 0.5944(6) 0.2708(4) 0.0845(4) 0.0437(12) Uani 1 1 d . . .
H6A H 0.6182 0.3253 0.1541 0.066 Uiso 1 1 d R . .
H6B H 0.5899 0.2905 0.0294 0.066 Uiso 1 1 d R . .
O7 O 0.1429(7) 0.8840(4) 0.0193(4) 0.0514(13) Uani 1 1 d . . .
H7A H 0.2096 0.8343 -0.0170 0.077 Uiso 1 1 d R . .
H7B H 0.1894 0.9562 0.0348 0.077 Uiso 1 1 d R . .
O8 O 0.2424(7) 0.1294(4) 0.0883(4) 0.0517(13) Uani 1 1 d . . .
H8A H 0.1357 0.1415 0.0611 0.077 Uiso 1 1 d R . .
H8B H 0.3455 0.1749 0.0900 0.077 Uiso 1 1 d R . .
O9 O 0.4313(6) 0.6680(5) 0.0895(4) 0.0530(14) Uani 1 1 d . . .
H9A H 0.3437 0.6713 0.1298 0.079 Uiso 1 1 d R . .
H9B H 0.5276 0.6538 0.1244 0.079 Uiso 1 1 d R . .
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'
Pd Pd -0.9988 1.0072 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Pd1 N1 81.6(2) . . ?
N2 Pd1 O1 94.33(19) . . ?
N1 Pd1 O1 175.55(19) . . ?
N2 Pd1 O3 174.91(19) . . ?
N1 Pd1 O3 93.37(18) . . ?
O1 Pd1 O3 90.69(17) . . ?
C1 N1 C5 119.7(5) . . ?
C1 N1 Pd1 126.0(4) . . ?
C5 N1 Pd1 114.3(4) . . ?
C10 N2 C6 119.4(5) . . ?
C10 N2 Pd1 125.7(4) . . ?
C6 N2 Pd1 114.9(4) . . ?
N1 C1 C2 121.6(6) . . ?
N1 C1 H1 119.2 . . ?
C2 C1 H1 119.2 . . ?
C3 C2 C1 119.4(6) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 119.8(6) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 119.1(6) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 120.3(6) . . ?
N1 C5 C6 114.7(5) . . ?
C4 C5 C6 125.1(6) . . ?
N2 C6 C7 120.8(6) . . ?
N2 C6 C5 114.5(5) . . ?
C7 C6 C5 124.7(6) . . ?
C6 C7 C8 119.8(6) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C7 C8 C9 119.5(6) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C8 C9 C10 118.6(6) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 H9 120.7 . . ?
N2 C10 C9 122.0(6) . . ?
N2 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
C11 O1 Pd1 116.6(4) . . ?
O2 C11 O1 123.3(6) . . ?
O2 C11 C12 121.6(6) . . ?
O1 C11 C12 115.1(5) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C13 O3 Pd1 115.8(4) . . ?
O4 C13 O3 122.3(6) . . ?
O4 C13 C14 122.1(6) . . ?
O3 C13 C14 115.5(6) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
H5A O5 H5B 111.2 . . ?
H6A O6 H6B 119.2 . . ?
H7A O7 H7B 114.7 . . ?
H8A O8 H8B 114.6 . . ?
H9A O9 H9B 104.7 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N2 2.002(5) . ?
Pd1 N1 2.008(5) . ?
Pd1 O1 2.015(4) . ?
Pd1 O3 2.017(4) . ?
N1 C1 1.325(7) . ?
N1 C5 1.374(7) . ?
N2 C10 1.332(7) . ?
N2 C6 1.365(7) . ?
C1 C2 1.380(8) . ?
C1 H1 0.9500 . ?
C2 C3 1.370(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.372(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.481(8) . ?
C6 C7 1.370(8) . ?
C7 C8 1.372(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.382(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.382(9) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
O1 C11 1.289(7) . ?
O2 C11 1.226(7) . ?
C11 C12 1.506(8) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
O3 C13 1.302(7) . ?
O4 C13 1.224(7) . ?
C13 C14 1.490(9) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
O5 H5A 0.8400 . ?
O5 H5B 0.8400 . ?
O6 H6A 0.8400 . ?
O6 H6B 0.8400 . ?
O7 H7A 0.8400 . ?
O7 H7B 0.8400 . ?
O8 H8A 0.8400 . ?
O8 H8B 0.8400 . ?
O9 H9A 0.8400 . ?
O9 H9B 0.8400 . ?
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
O5 H5A O1 0.84 2.04 2.858(5) 165.8 2_766
O5 H5B O2 0.84 1.95 2.776(6) 169.8 2_666
O6 H6A O5 0.84 1.94 2.772(6) 169.7 .
O6 H6B O9 0.84 1.80 2.643(7) 177.5 2_665
O7 H7A O6 0.84 2.04 2.870(6) 171.4 2_665
O7 H7B O8 0.84 1.93 2.754(6) 166.2 1_565
O8 H8A O7 0.84 1.99 2.803(7) 162.5 2_565
O8 H8B O6 0.84 1.99 2.824(6) 175.5 .
O9 H9A O3 0.84 1.93 2.751(6) 164.7 2_666
O9 H9B O4 0.84 1.89 2.694(6) 160.7 2_766
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Pd1 N1 C1 -179.0(5) . . . . ?
O1 Pd1 N1 C1 156(2) . . . . ?
O3 Pd1 N1 C1 0.1(5) . . . . ?
N2 Pd1 N1 C5 1.1(4) . . . . ?
O1 Pd1 N1 C5 -24(2) . . . . ?
O3 Pd1 N1 C5 -179.9(4) . . . . ?
N1 Pd1 N2 C10 179.8(5) . . . . ?
O1 Pd1 N2 C10 -2.1(5) . . . . ?
O3 Pd1 N2 C10 168.6(17) . . . . ?
N1 Pd1 N2 C6 -1.6(4) . . . . ?
O1 Pd1 N2 C6 176.5(4) . . . . ?
O3 Pd1 N2 C6 -13(2) . . . . ?
C5 N1 C1 C2 0.6(8) . . . . ?
Pd1 N1 C1 C2 -179.4(4) . . . . ?
N1 C1 C2 C3 -0.4(9) . . . . ?
C1 C2 C3 C4 1.0(9) . . . . ?
C2 C3 C4 C5 -1.8(9) . . . . ?
C1 N1 C5 C4 -1.4(8) . . . . ?
Pd1 N1 C5 C4 178.5(4) . . . . ?
C1 N1 C5 C6 179.6(5) . . . . ?
Pd1 N1 C5 C6 -0.5(6) . . . . ?
C3 C4 C5 N1 2.0(9) . . . . ?
C3 C4 C5 C6 -179.1(5) . . . . ?
C10 N2 C6 C7 -0.3(8) . . . . ?
Pd1 N2 C6 C7 -179.1(4) . . . . ?
C10 N2 C6 C5 -179.5(5) . . . . ?
Pd1 N2 C6 C5 1.8(6) . . . . ?
N1 C5 C6 N2 -0.9(7) . . . . ?
C4 C5 C6 N2 -179.8(5) . . . . ?
N1 C5 C6 C7 -180.0(5) . . . . ?
C4 C5 C6 C7 1.1(9) . . . . ?
N2 C6 C7 C8 0.8(9) . . . . ?
C5 C6 C7 C8 179.9(6) . . . . ?
C6 C7 C8 C9 -0.5(10) . . . . ?
C7 C8 C9 C10 -0.2(10) . . . . ?
C6 N2 C10 C9 -0.4(9) . . . . ?
Pd1 N2 C10 C9 178.2(4) . . . . ?
C8 C9 C10 N2 0.7(9) . . . . ?
N2 Pd1 O1 C11 96.4(4) . . . . ?
N1 Pd1 O1 C11 121(2) . . . . ?
O3 Pd1 O1 C11 -82.8(4) . . . . ?
Pd1 O1 C11 O2 -1.1(8) . . . . ?
Pd1 O1 C11 C12 179.2(5) . . . . ?
N2 Pd1 O3 C13 107.9(19) . . . . ?
N1 Pd1 O3 C13 96.9(4) . . . . ?
O1 Pd1 O3 C13 -81.3(4) . . . . ?
Pd1 O3 C13 O4 3.0(8) . . . . ?
Pd1 O3 C13 C14 -173.9(4) . . . . ?
