#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:38:46 +0100 (vie 25 de mar de 2016) $
#$Revision: 179855 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/51/7015190.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_7015190
loop_
_publ_author_name
'Santana, M. Dolores'
'García-Bueno, Rocío'
'García, Gabriel'
'Sánchez, Gregorio'
'García, Joaquín'
'Pérez, José'
'García, Luis'
'Serrano, J. Luis'
_publ_section_title
;
 Synthesis and luminescence properties of cyclopalladated complexes
 with S^N and O^N donor ligands.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3537
_journal_page_last               3546
_journal_paper_doi               10.1039/c0dt01337d
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C24 H17 Cl N2 O Pd'
_chemical_formula_sum            'C24 H17 Cl N2 O Pd'
_chemical_formula_weight         491.25
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 114.4780(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.2047(5)
_cell_length_b                   11.7402(5)
_cell_length_c                   14.5635(6)
_cell_measurement_temperature    100(2)
_cell_volume                     1899.18(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.000
_diffrn_measured_fraction_theta_max 0.947
_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  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0171
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21500
_diffrn_reflns_theta_full        0.50
_diffrn_reflns_theta_max         28.18
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    1.137
_exptl_absorpt_correction_T_max  0.9247
_exptl_absorpt_correction_T_min  0.8480
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4421
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0227
_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)+(0.0258P)²+2.1018P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0543
_refine_ls_wR_factor_ref         0.0553
_reflns_number_gt                4237
_reflns_number_total             4421
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01337d.txt
_cod_data_source_block           complexI8
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7015190
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
C9 C 0.72886(17) 0.87369(16) 0.05306(14) 0.0167(4) Uani 1 1 d . . .
H9 H 0.7976 0.9186 0.0630 0.020 Uiso 1 1 calc R . .
C10 C 0.71660(17) 0.76618(17) 0.00972(14) 0.0176(4) Uani 1 1 d . . .
H10 H 0.7785 0.7359 -0.0067 0.021 Uiso 1 1 calc R . .
C8 C 0.64115(16) 0.91628(16) 0.08202(13) 0.0148(3) Uani 1 1 d . . .
H8 H 0.6516 0.9898 0.1117 0.018 Uiso 1 1 calc R . .
Pd1 Pd 0.397790(11) 0.892822(11) 0.100431(9) 0.01110(5) Uani 1 1 d . . .
Cl1 Cl 0.98822(4) 1.13082(4) 0.39694(4) 0.02121(10) Uani 1 1 d . . .
C11 C 0.61321(17) 0.70393(16) -0.00923(13) 0.0167(4) Uani 1 1 d . . .
H11 H 0.6029 0.6313 -0.0404 0.020 Uiso 1 1 calc R . .
O1 O 0.23403(12) 0.91292(11) 0.10775(10) 0.0163(3) Uani 1 1 d . . .
N1 N 0.32788(13) 0.75508(13) 0.01153(11) 0.0133(3) Uani 1 1 d . . .
N2 N 0.46601(13) 1.02549(13) 0.19956(11) 0.0132(3) Uani 1 1 d . . .
C7 C 0.53789(16) 0.85330(15) 0.06850(13) 0.0128(3) Uani 1 1 d . . .
C17 C 0.27185(16) 1.09157(15) 0.19554(13) 0.0134(3) Uani 1 1 d . . .
C22 C 0.83558(16) 1.09837(16) 0.33605(14) 0.0157(4) Uani 1 1 d . . .
C18 C 0.39882(17) 1.09542(15) 0.22325(13) 0.0138(3) Uani 1 1 d . . .
H18 H 0.4400 1.1578 0.2648 0.017 Uiso 1 1 calc R . .
C2 C 0.16976(17) 0.62461(16) -0.07748(14) 0.0175(4) Uani 1 1 d . . .
H2 H 0.0877 0.6032 -0.0998 0.021 Uiso 1 1 calc R . .
C23 C 0.79541(16) 0.99118(16) 0.34870(13) 0.0161(4) Uani 1 1 d . . .
H23 H 0.8509 0.9350 0.3882 0.019 Uiso 1 1 calc R . .
C13 C 0.07456(16) 1.00160(16) 0.12945(14) 0.0165(4) Uani 1 1 d . . .
H13 H 0.0230 0.9398 0.0964 0.020 Uiso 1 1 calc R . .
C4 C 0.36619(17) 0.59428(15) -0.07107(14) 0.0164(4) Uani 1 1 d . . .
H4 H 0.4206 0.5507 -0.0883 0.020 Uiso 1 1 calc R . .
C5 C 0.40552(16) 0.69370(15) -0.01407(13) 0.0139(3) Uani 1 1 d . . .
C16 C 0.22224(17) 1.18243(15) 0.23035(13) 0.0152(3) Uani 1 1 d . . .
H16 H 0.2728 1.2437 0.2660 0.018 Uiso 1 1 calc R . .
C1 C 0.21302(16) 0.72180(16) -0.01941(14) 0.0158(3) Uani 1 1 d . . .
H1 H 0.1599 0.7659 -0.0011 0.019 Uiso 1 1 calc R . .
C6 C 0.52351(16) 0.74792(15) 0.01759(13) 0.0140(3) Uani 1 1 d . . .
C20 C 0.63454(16) 1.15818(15) 0.23454(13) 0.0148(3) Uani 1 1 d . . .
H20 H 0.5793 1.2151 0.1960 0.018 Uiso 1 1 calc R . .
C21 C 0.75691(17) 1.18169(16) 0.27899(13) 0.0159(3) Uani 1 1 d . . .
H21 H 0.7862 1.2540 0.2703 0.019 Uiso 1 1 calc R . .
C19 C 0.59240(16) 1.05121(15) 0.24635(13) 0.0135(3) Uani 1 1 d . . .
C12 C 0.19682(16) 0.99891(15) 0.14251(13) 0.0136(3) Uani 1 1 d . . .
C24 C 0.67317(16) 0.96749(15) 0.30283(13) 0.0144(3) Uani 1 1 d . . .
H24 H 0.6445 0.8942 0.3099 0.017 Uiso 1 1 calc R . .
C3 C 0.24789(18) 0.55932(16) -0.10246(14) 0.0176(4) Uani 1 1 d . . .
H3 H 0.2206 0.4914 -0.1407 0.021 Uiso 1 1 calc R . .
C14 C 0.02932(17) 1.09143(16) 0.16344(14) 0.0179(4) Uani 1 1 d . . .
H14 H -0.0529 1.0910 0.1528 0.022 Uiso 1 1 calc R . .
C15 C 0.10291(17) 1.18385(16) 0.21368(14) 0.0179(4) Uani 1 1 d . . .
H15 H 0.0706 1.2464 0.2358 0.021 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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
C10 C9 C8 120.68(17) . . ?
C11 C10 C9 119.18(17) . . ?
C9 C8 C7 121.71(17) . . ?
C7 Pd1 N1 80.84(7) . . ?
C7 Pd1 N2 101.69(7) . . ?
N1 Pd1 N2 175.29(6) . . ?
C7 Pd1 O1 168.18(6) . . ?
N1 Pd1 O1 87.92(6) . . ?
N2 Pd1 O1 89.78(5) . . ?
C10 C11 C6 120.13(17) . . ?
C12 O1 Pd1 128.00(12) . . ?
C1 N1 C5 120.25(15) . . ?
C1 N1 Pd1 123.52(12) . . ?
C5 N1 Pd1 116.20(12) . . ?
C18 N2 C19 114.30(15) . . ?
C18 N2 Pd1 123.23(12) . . ?
C19 N2 Pd1 122.44(11) . . ?
C8 C7 C6 116.32(16) . . ?
C8 C7 Pd1 130.45(14) . . ?
C6 C7 Pd1 113.05(13) . . ?
C16 C17 C12 119.57(16) . . ?
C16 C17 C18 116.60(16) . . ?
C12 C17 C18 123.67(16) . . ?
C21 C22 C23 121.69(17) . . ?
C21 C22 Cl1 118.79(14) . . ?
C23 C22 Cl1 119.48(14) . . ?
N2 C18 C17 129.18(17) . . ?
C3 C2 C1 119.07(17) . . ?
C24 C23 C22 119.06(17) . . ?
C14 C13 C12 121.60(17) . . ?
C3 C4 C5 119.91(17) . . ?
N1 C5 C4 119.93(16) . . ?
N1 C5 C6 112.93(15) . . ?
C4 C5 C6 126.98(17) . . ?
C15 C16 C17 121.59(17) . . ?
N1 C1 C2 121.68(17) . . ?
C11 C6 C7 121.70(17) . . ?
C11 C6 C5 122.09(16) . . ?
C7 C6 C5 115.94(16) . . ?
C21 C20 C19 120.16(17) . . ?
C22 C21 C20 119.04(17) . . ?
C24 C19 C20 120.07(17) . . ?
C24 C19 N2 119.31(16) . . ?
C20 C19 N2 120.61(16) . . ?
O1 C12 C13 118.91(16) . . ?
O1 C12 C17 123.84(16) . . ?
C13 C12 C17 117.24(16) . . ?
C23 C24 C19 119.97(17) . . ?
C4 C3 C2 119.14(17) . . ?
C13 C14 C15 120.96(17) . . ?
C16 C15 C14 118.99(17) . . ?
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
C9 C10 1.391(3) . ?
C9 C8 1.396(3) . ?
C10 C11 1.383(3) . ?
C8 C7 1.403(3) . ?
Pd1 C7 2.0035(17) . ?
Pd1 N1 2.0258(15) . ?
Pd1 N2 2.0511(15) . ?
Pd1 O1 2.0587(13) . ?
Cl1 C22 1.7415(19) . ?
C11 C6 1.404(2) . ?
O1 C12 1.293(2) . ?
N1 C1 1.341(2) . ?
N1 C5 1.360(2) . ?
N2 C18 1.304(2) . ?
N2 C19 1.437(2) . ?
C7 C6 1.415(2) . ?
C17 C16 1.420(2) . ?
C17 C12 1.426(2) . ?
C17 C18 1.431(3) . ?
C22 C21 1.381(3) . ?
C22 C23 1.390(3) . ?
C2 C3 1.384(3) . ?
C2 C1 1.388(3) . ?
C23 C24 1.387(3) . ?
C13 C14 1.374(3) . ?
C13 C12 1.424(2) . ?
C4 C3 1.384(3) . ?
C4 C5 1.397(2) . ?
C5 C6 1.463(2) . ?
C16 C15 1.374(3) . ?
C20 C21 1.387(3) . ?
C20 C19 1.395(3) . ?
C19 C24 1.394(2) . ?
C14 C15 1.405(3) . ?
