#------------------------------------------------------------------------------
#$Date: 2018-09-23 20:49:30 +0300 (Sun, 23 Sep 2018) $
#$Revision: 211131 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/32/4503216.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_4503216
loop_
_publ_author_name
'Yue, Chengyang'
'Jiang, Feilong'
'Xu, Ying'
'Yuan, Daqiang'
'Chen, Lian'
'Yan, Chunfeng'
'Hong, Maochun'
_publ_section_title
;
 The Aggregations and Strong Emissions of d8 and d10
 Metal--8-Hydroxyquinaldine Complexes
;
_journal_coden_ASTM              CGDEFU
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2721
_journal_page_last               2728
_journal_paper_doi               10.1021/cg700785h
_journal_volume                  8
_journal_year                    2008
_chemical_formula_moiety         'C20 H16 N2 O2 Pd'
_chemical_formula_sum            'C20 H16 N2 O2 Pd'
_chemical_formula_weight         422.75
_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                90.00
_cell_angle_beta                 94.493(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   9.5205(5)
_cell_length_b                   15.5500(8)
_cell_length_c                   16.7196(10)
_cell_measurement_reflns_used    5838
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.1243
_cell_volume                     2467.6(2)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
;
Mercury70 (2x2 bin mode)
;
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0247
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18674
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.39
_exptl_absorpt_coefficient_mu    1.144
_exptl_absorpt_correction_T_max  0.8655
_exptl_absorpt_correction_T_min  0.8035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Rigaku Corp., 2000)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.025
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.204
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5631
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.204
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0406
_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)+(0.0309P)²+1.9321P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0844
_reflns_number_gt                5271
_reflns_number_total             5658
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg700785h-file001.cif
_cod_data_source_block           e:\crystal\yy-13\14
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     -P2yn
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4503216
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_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
Pd1 Pd 0.41639(2) 0.653638(14) 0.364612(14) 0.03315(8) Uani 1 1 d .
Pd2 Pd 0.5000 0.5000 0.5000 0.03385(9) Uani 1 2 d S
O1 O 0.2159(2) 0.61721(16) 0.35414(15) 0.0494(6) Uani 1 1 d .
O2 O 0.6156(2) 0.69460(16) 0.37145(15) 0.0482(6) Uani 1 1 d .
O3 O 0.6597(2) 0.46284(15) 0.43789(14) 0.0482(6) Uani 1 1 d .
N1 N 0.4318(3) 0.56390(15) 0.27481(15) 0.0357(6) Uani 1 1 d .
N2 N 0.3988(3) 0.74568(15) 0.45168(15) 0.0354(6) Uani 1 1 d .
N3 N 0.3949(3) 0.40743(16) 0.42977(15) 0.0381(6) Uani 1 1 d .
C1 C 0.5410(4) 0.5384(2) 0.2360(2) 0.0408(7) Uani 1 1 d .
C2 C 0.5231(4) 0.4732(2) 0.1769(2) 0.0518(9) Uani 1 1 d .
H2 H 0.6002 0.4560 0.1500 0.062 Uiso 1 1 calc R
C3 C 0.3972(4) 0.4355(2) 0.1588(2) 0.0555(9) Uani 1 1 d .
H3 H 0.3882 0.3931 0.1195 0.067 Uiso 1 1 calc R
C4 C 0.2794(4) 0.4600(2) 0.1990(2) 0.0440(8) Uani 1 1 d .
C5 C 0.1434(4) 0.4251(2) 0.1855(2) 0.0538(9) Uani 1 1 d .
H5 H 0.1266 0.3814 0.1480 0.065 Uiso 1 1 calc R
C6 C 0.0362(4) 0.4548(2) 0.2271(2) 0.0539(9) Uani 1 1 d .
H6 H -0.0533 0.4315 0.2170 0.065 Uiso 1 1 calc R
C7 C 0.0577(4) 0.5200(2) 0.2847(2) 0.0489(8) Uani 1 1 d .
H7 H -0.0171 0.5391 0.3126 0.059 Uiso 1 1 calc R
C8 C 0.1902(3) 0.5560(2) 0.3003(2) 0.0398(7) Uani 1 1 d .
C9 C 0.3016(3) 0.52583(19) 0.25654(19) 0.0384(7) Uani 1 1 d .
C10 C 0.6835(4) 0.5752(2) 0.2541(2) 0.0547(9) Uani 1 1 d .
H10A H 0.6807 0.6360 0.2442 0.082 Uiso 1 1 calc R
H10B H 0.7482 0.5486 0.2205 0.082 Uiso 1 1 calc R
H10C H 0.7137 0.5649 0.3094 0.082 Uiso 1 1 calc R
C11 C 0.2898(4) 0.7694(2) 0.49153(19) 0.0406(7) Uani 1 1 d .
C12 C 0.3035(4) 0.8396(2) 0.5457(2) 0.0556(10) Uani 1 1 d .
H12 H 0.2263 0.8563 0.5727 0.067 Uiso 1 1 calc R
C13 C 0.4266(5) 0.8827(3) 0.5589(2) 0.0598(10) Uani 1 1 d .
H13 H 0.4326 0.9289 0.5943 0.072 Uiso 1 1 calc R
C14 C 0.5453(4) 0.8582(2) 0.5195(2) 0.0489(9) Uani 1 1 d .
C15 C 0.6781(5) 0.8976(3) 0.5294(2) 0.0614(11) Uani 1 1 d .
H15 H 0.6926 0.9439 0.5642 0.074 Uiso 1 1 calc R
C16 C 0.7857(5) 0.8681(3) 0.4881(2) 0.0616(11) Uani 1 1 d .
H16 H 0.8735 0.8943 0.4958 0.074 Uiso 1 1 calc R
C17 C 0.7680(4) 0.7992(2) 0.4340(2) 0.0523(9) Uani 1 1 d .
H17 H 0.8434 0.7804 0.4064 0.063 Uiso 1 1 calc R
C18 C 0.6377(4) 0.7593(2) 0.4218(2) 0.0415(7) Uani 1 1 d .
C19 C 0.5259(3) 0.78850(19) 0.4660(2) 0.0400(7) Uani 1 1 d .
C20 C 0.1528(4) 0.7240(2) 0.4805(2) 0.0525(9) Uani 1 1 d .
H20A H 0.1122 0.7330 0.4268 0.079 Uiso 1 1 calc R
H20B H 0.0903 0.7460 0.5179 0.079 Uiso 1 1 calc R
H20C H 0.1671 0.6636 0.4896 0.079 Uiso 1 1 calc R
C21 C 0.2619(4) 0.3811(2) 0.4259(2) 0.0435(8) Uani 1 1 d .
C22 C 0.2171(5) 0.3141(3) 0.3727(2) 0.0594(10) Uani 1 1 d .
H22 H 0.1239 0.2958 0.3714 0.071 Uiso 1 1 calc R
C23 C 0.3040(5) 0.2758(2) 0.3238(2) 0.0618(11) Uani 1 1 d .
H23 H 0.2710 0.2322 0.2892 0.074 Uiso 1 1 calc R
C24 C 0.4465(4) 0.3030(2) 0.3256(2) 0.0496(9) Uani 1 1 d .
C25 C 0.5474(5) 0.2688(2) 0.2769(2) 0.0612(11) Uani 1 1 d .
H25 H 0.5228 0.2248 0.2407 0.073 Uiso 1 1 calc R
C26 C 0.6812(5) 0.3007(2) 0.2833(2) 0.0616(11) Uani 1 1 d .
H26 H 0.7470 0.2782 0.2507 0.074 Uiso 1 1 calc R
C27 C 0.7220(4) 0.3657(2) 0.3371(2) 0.0533(9) Uani 1 1 d .
H27 H 0.8143 0.3857 0.3402 0.064 Uiso 1 1 calc R
C28 C 0.6265(4) 0.4012(2) 0.3864(2) 0.0423(7) Uani 1 1 d .
C29 C 0.4859(4) 0.3689(2) 0.37969(18) 0.0411(8) Uani 1 1 d .
C30 C 0.1578(4) 0.4206(3) 0.4769(3) 0.0630(11) Uani 1 1 d .
H30A H 0.1854 0.4091 0.5324 0.094 Uiso 1 1 calc R
H30B H 0.0663 0.3964 0.4632 0.094 Uiso 1 1 calc R
H30C H 0.1546 0.4816 0.4681 0.094 Uiso 1 1 calc 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'
O O 0.0106 0.0060 '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_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Pd1 O2 177.33(11) . .
O1 Pd1 N2 97.46(10) . .
O2 Pd1 N2 82.36(10) . .
O1 Pd1 N1 82.28(10) . .
O2 Pd1 N1 97.82(10) . .
N2 Pd1 N1 178.33(10) . .
O3 Pd2 O3 180.000(1) . 3_666
O3 Pd2 N3 81.80(10) . .
O3 Pd2 N3 98.20(10) 3_666 .
O3 Pd2 N3 98.20(10) . 3_666
O3 Pd2 N3 81.80(10) 3_666 3_666
N3 Pd2 N3 180.00(10) . 3_666
C8 O1 Pd1 113.0(2) . .
C18 O2 Pd1 112.6(2) . .
C28 O3 Pd2 113.6(2) . .
C1 N1 C9 119.0(3) . .
C1 N1 Pd1 131.4(2) . .
C9 N1 Pd1 109.6(2) . .
C11 N2 C19 119.1(3) . .
C11 N2 Pd1 131.2(2) . .
C19 N2 Pd1 109.7(2) . .
C21 N3 C29 118.4(3) . .
C21 N3 Pd2 131.3(2) . .
C29 N3 Pd2 110.2(2) . .
N1 C1 C2 119.9(3) . .
N1 C1 C10 121.5(3) . .
C2 C1 C10 118.5(3) . .
C3 C2 C1 121.7(3) . .
C3 C2 H2 119.2 . .
C1 C2 H2 119.2 . .
C2 C3 C4 120.2(3) . .
C2 C3 H3 119.9 . .
C4 C3 H3 119.9 . .
C3 C4 C5 125.3(3) . .
C3 C4 C9 116.2(3) . .
C5 C4 C9 118.5(3) . .
C6 C5 C4 120.4(3) . .
C6 C5 H5 119.8 . .
C4 C5 H5 119.8 . .
C5 C6 C7 121.5(3) . .
C5 C6 H6 119.3 . .
C7 C6 H6 119.3 . .
C8 C7 C6 120.2(3) . .
C8 C7 H7 119.9 . .
C6 C7 H7 119.9 . .
O1 C8 C7 122.5(3) . .
O1 C8 C9 119.0(3) . .
C7 C8 C9 118.5(3) . .
N1 C9 C4 123.0(3) . .
N1 C9 C8 116.0(3) . .
C4 C9 C8 121.0(3) . .
C1 C10 H10A 109.5 . .
C1 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C1 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
N2 C11 C12 119.9(3) . .
N2 C11 C20 121.3(3) . .
C12 C11 C20 118.8(3) . .
C13 C12 C11 121.4(4) . .
C13 C12 H12 119.3 . .
C11 C12 H12 119.3 . .
C12 C13 C14 120.4(3) . .
C12 C13 H13 119.8 . .
C14 C13 H13 119.8 . .
C15 C14 C13 125.2(4) . .
C15 C14 C19 118.9(4) . .
C13 C14 C19 115.9(3) . .
C16 C15 C14 120.0(4) . .
C16 C15 H15 120.0 . .
C14 C15 H15 120.0 . .
C15 C16 C17 121.9(4) . .
C15 C16 H16 119.0 . .
C17 C16 H16 119.0 . .
C18 C17 C16 119.8(4) . .
C18 C17 H17 120.1 . .
C16 C17 H17 120.1 . .
O2 C18 C17 122.1(3) . .
O2 C18 C19 119.3(3) . .
C17 C18 C19 118.6(3) . .
N2 C19 C14 123.3(3) . .
N2 C19 C18 115.9(3) . .
C14 C19 C18 120.8(3) . .
C11 C20 H20A 109.5 . .
C11 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C11 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
N3 C21 C22 119.9(3) . .
N3 C21 C30 121.3(3) . .
C22 C21 C30 118.8(3) . .
C23 C22 C21 122.6(4) . .
C23 C22 H22 118.7 . .
C21 C22 H22 118.7 . .
C22 C23 C24 119.2(4) . .
C22 C23 H23 120.4 . .
C24 C23 H23 120.4 . .
C29 C24 C25 119.3(4) . .
C29 C24 C23 116.1(3) . .
C25 C24 C23 124.6(4) . .
C26 C25 C24 119.4(4) . .
C26 C25 H25 120.3 . .
C24 C25 H25 120.3 . .
C25 C26 C27 121.9(4) . .
C25 C26 H26 119.1 . .
C27 C26 H26 119.1 . .
C28 C27 C26 120.7(4) . .
C28 C27 H27 119.6 . .
C26 C27 H27 119.6 . .
O3 C28 C27 123.0(3) . .
O3 C28 C29 119.1(3) . .
C27 C28 C29 117.9(3) . .
N3 C29 C24 123.9(3) . .
N3 C29 C28 115.3(3) . .
C24 C29 C28 120.8(3) . .
C21 C30 H30A 109.5 . .
C21 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C21 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 O1 1.986(2) .
Pd1 O2 1.995(2) .
Pd1 N2 2.058(2) .
Pd1 N1 2.063(3) .
Pd2 O3 1.993(2) .
Pd2 O3 1.993(2) 3_666
Pd2 N3 2.066(3) .
Pd2 N3 2.066(3) 3_666
O1 C8 1.320(4) .
O2 C18 1.317(4) .
O3 C28 1.311(4) .
N1 C1 1.328(4) .
N1 C9 1.386(4) .
N2 C11 1.328(4) .
N2 C19 1.386(4) .
N3 C21 1.327(4) .
N3 C29 1.388(4) .
C1 C2 1.416(5) .
C1 C10 1.482(5) .
C2 C3 1.348(5) .
C2 H2 0.9300 .
C3 C4 1.404(5) .
C3 H3 0.9300 .
C4 C5 1.406(5) .
C4 C9 1.409(5) .
C5 C6 1.359(5) .
C5 H5 0.9300 .
C6 C7 1.403(5) .
C6 H6 0.9300 .
C7 C8 1.385(5) .
C7 H7 0.9300 .
C8 C9 1.415(5) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 C12 1.417(5) .
C11 C20 1.482(5) .
C12 C13 1.353(6) .
C12 H12 0.9300 .
C13 C14 1.406(6) .
C13 H13 0.9300 .
C14 C15 1.403(5) .
C14 C19 1.408(5) .
C15 C16 1.359(6) .
C15 H15 0.9300 .
C16 C17 1.403(5) .
C16 H16 0.9300 .
C17 C18 1.389(5) .
C17 H17 0.9300 .
C18 C19 1.417(5) .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 C22 1.414(5) .
C21 C30 1.490(5) .
C22 C23 1.347(6) .
C22 H22 0.9300 .
C23 C24 1.420(6) .
C23 H23 0.9300 .
C24 C29 1.399(5) .
C24 C25 1.411(5) .
C25 C26 1.363(6) .
C25 H25 0.9300 .
C26 C27 1.389(6) .
C26 H26 0.9300 .
C27 C28 1.388(5) .
C27 H27 0.9300 .
C28 C29 1.426(5) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
