#------------------------------------------------------------------------------
#$Date: 2021-04-19 09:01:01 +0200 (lun 19 de abr de 2021) $
#$Revision: 264290 $
#$URL: svn://www.crystallography.net/cod/cif/1/56/18/1561884.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_1561884
loop_
_publ_author_name
'Kuai, Hai-Wei'
'Cheng, Xiao-Chun'
'Li, Deng-Hao'
'Hu, Tao'
'Zhu, Xiao-Hong'
_publ_section_title
;
 Syntheses, characterization and properties of silver, copper and
 palladium complexes from bis(oxazoline)-containing ligands
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              65
_journal_page_last               75
_journal_paper_doi               10.1016/j.jssc.2015.04.021
_journal_volume                  228
_journal_year                    2015
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C23 H19 Cl2 N3 O2 Pd'
_chemical_formula_sum            'C23 H19 Cl2 N3 O2 Pd'
_chemical_formula_weight         546.71
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 103.130(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.4590(12)
_cell_length_b                   11.1548(14)
_cell_length_c                   10.5292(13)
_cell_measurement_reflns_used    3700
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.73
_cell_measurement_theta_min      2.62
_cell_volume                     1081.9(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker Smart ApexII CCD'
_diffrn_measurement_method       'phi and omega 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  0.0146
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6693
_diffrn_reflns_theta_full        27.80
_diffrn_reflns_theta_max         27.80
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    1.131
_exptl_absorpt_correction_T_max  0.8763
_exptl_absorpt_correction_T_min  0.8224
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADBAS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4450
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0241
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0227P)²+0.1789P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0502
_refine_ls_wR_factor_ref         0.0524
_reflns_number_gt                4145
_reflns_number_total             4450
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2015-228-65.cif
_cod_data_source_block           Pd-6
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      'P2(1)   '
_cod_database_code               1561884
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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 0.68150(2) 0.71949(2) 0.852172(17) 0.03838(6) Uani 1 1 d . . .
N1 N 0.6929(3) 0.6497(3) 1.0236(2) 0.0477(6) Uani 1 1 d . . .
N2 N 0.5367(3) 0.5819(2) 0.8031(2) 0.0413(6) Uani 1 1 d . . .
N3 N 0.8377(3) 0.8284(3) 0.9649(3) 0.0492(6) Uani 1 1 d . . .
Cl1 Cl 0.66649(10) 0.82152(8) 0.66066(8) 0.0566(2) Uani 1 1 d . . .
Cl2 Cl 0.68600(10) 0.47961(11) 0.59104(9) 0.0677(3) Uani 1 1 d . . .
O1 O 0.9603(3) 0.8598(3) 1.1718(3) 0.0785(9) Uani 1 1 d . . .
O2 O 0.4357(3) 0.4287(3) 0.9029(3) 0.0632(7) Uani 1 1 d . . .
C1 C 0.7788(4) 0.7026(5) 1.1270(3) 0.0570(11) Uani 1 1 d . . .
C2 C 0.7800(5) 0.6613(4) 1.2518(3) 0.0785(13) Uani 1 1 d . . .
H2 H 0.8397 0.6962 1.3249 0.094 Uiso 1 1 calc R . .
C3 C 0.6906(6) 0.5676(5) 1.2635(4) 0.0891(16) Uani 1 1 d . . .
H3 H 0.6897 0.5390 1.3462 0.107 Uiso 1 1 calc R . .
C4 C 0.6004(5) 0.5136(5) 1.1550(4) 0.0720(13) Uani 1 1 d . . .
H4 H 0.5395 0.4502 1.1638 0.086 Uiso 1 1 calc R . .
C5 C 0.6060(4) 0.5592(3) 1.0332(3) 0.0516(8) Uani 1 1 d . . .
C6 C 0.8603(4) 0.8003(4) 1.0860(3) 0.0595(10) Uani 1 1 d . . .
C7 C 1.0289(5) 0.9402(5) 1.0933(4) 0.0848(14) Uani 1 1 d . . .
H7A H 1.1275 0.9148 1.0956 0.102 Uiso 1 1 calc R . .
H7B H 1.0310 1.0218 1.1255 0.102 Uiso 1 1 calc R . .
C8 C 0.9338(4) 0.9314(3) 0.9535(4) 0.0581(9) Uani 1 1 d . . .
H8 H 0.9952 0.9103 0.8934 0.070 Uiso 1 1 calc R . .
C9 C 0.8488(3) 1.0419(3) 0.9052(3) 0.0517(8) Uani 1 1 d . . .
C10 C 0.8339(5) 1.0809(4) 0.7790(4) 0.0673(10) Uani 1 1 d . . .
H10 H 0.8812 1.0406 0.7233 0.081 Uiso 1 1 calc R . .
C11 C 0.7479(6) 1.1808(4) 0.7338(4) 0.0805(13) Uani 1 1 d . . .
H11 H 0.7387 1.2068 0.6484 0.097 Uiso 1 1 calc R . .
C12 C 0.6776(4) 1.2402(5) 0.8143(5) 0.0797(14) Uani 1 1 d . . .
H12 H 0.6185 1.3054 0.7836 0.096 Uiso 1 1 calc R . .
C13 C 0.6949(4) 1.2030(5) 0.9413(5) 0.0748(12) Uani 1 1 d . . .
H13 H 0.6488 1.2442 0.9973 0.090 Uiso 1 1 calc R . .
C14 C 0.7799(4) 1.1050(4) 0.9860(4) 0.0622(9) Uani 1 1 d . . .
H14 H 0.7910 1.0809 1.0723 0.075 Uiso 1 1 calc R . .
C15 C 0.5165(3) 0.5162(3) 0.9053(3) 0.0474(7) Uani 1 1 d . . .
C16 C 0.4467(3) 0.5408(3) 0.6781(3) 0.0439(7) Uani 1 1 d . . .
H16 H 0.4329 0.4543 0.6862 0.053 Uiso 1 1 calc R . .
C17 C 0.5178(3) 0.5585(3) 0.5649(3) 0.0467(7) Uani 1 1 d . . .
H17A H 0.5348 0.6433 0.5543 0.056 Uiso 1 1 calc R . .
H17B H 0.4535 0.5298 0.4854 0.056 Uiso 1 1 calc R . .
C18 C 0.2970(3) 0.5972(3) 0.6484(3) 0.0480(8) Uani 1 1 d . . .
C19 C 0.2759(3) 0.7169(6) 0.6643(3) 0.0715(9) Uani 1 1 d . . .
H19 H 0.3554 0.7674 0.6903 0.086 Uiso 1 1 calc R . .
C20 C 0.1365(5) 0.7635(5) 0.6421(5) 0.0881(15) Uani 1 1 d . . .
H20 H 0.1228 0.8448 0.6547 0.106 Uiso 1 1 calc R . .
C21 C 0.0200(4) 0.6906(6) 0.6020(4) 0.085(2) Uani 1 1 d . . .
H21 H -0.0736 0.7213 0.5895 0.102 Uiso 1 1 calc R . .
C22 C 0.0404(5) 0.5731(6) 0.5802(5) 0.0959(16) Uani 1 1 d . . .
H22 H -0.0396 0.5242 0.5490 0.115 Uiso 1 1 calc R . .
C23 C 0.1782(4) 0.5245(4) 0.6037(4) 0.0742(12) Uani 1 1 d . . .
H23 H 0.1908 0.4434 0.5893 0.089 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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Pd1 N2 80.01(11) . .
N1 Pd1 N3 79.69(12) . .
N2 Pd1 N3 159.60(10) . .
N1 Pd1 Cl1 173.78(9) . .
N2 Pd1 Cl1 104.27(7) . .
N3 Pd1 Cl1 96.12(8) . .
C5 N1 C1 123.3(3) . .
C5 N1 Pd1 118.2(2) . .
C1 N1 Pd1 118.2(3) . .
C15 N2 C16 112.8(3) . .
C15 N2 Pd1 114.4(2) . .
C16 N2 Pd1 132.79(19) . .
C6 N3 C8 107.6(3) . .
C6 N3 Pd1 111.3(3) . .
C8 N3 Pd1 141.1(2) . .
C6 O1 C7 105.1(3) . .
N1 C1 C2 119.7(4) . .
N1 C1 C6 110.7(3) . .
C2 C1 C6 129.6(4) . .
C3 C2 C1 117.7(4) . .
C3 C2 H2 121.1 . .
C1 C2 H2 121.1 . .
C2 C3 C4 122.1(4) . .
C2 C3 H3 118.9 . .
C4 C3 H3 118.9 . .
C5 C4 C3 116.8(5) . .
C5 C4 H4 121.6 . .
C3 C4 H4 121.6 . .
N1 C5 C4 120.3(4) . .
N1 C5 C15 114.3(3) . .
C4 C5 C15 125.4(4) . .
N3 C6 O1 119.1(4) . .
N3 C6 C1 119.8(3) . .
O1 C6 C1 121.1(3) . .
O1 C7 C8 105.2(3) . .
O1 C7 H7A 110.7 . .
C8 C7 H7A 110.7 . .
O1 C7 H7B 110.7 . .
C8 C7 H7B 110.7 . .
H7A C7 H7B 108.8 . .
N3 C8 C9 111.9(3) . .
N3 C8 C7 101.9(3) . .
C9 C8 C7 115.1(3) . .
N3 C8 H8 109.2 . .
C9 C8 H8 109.2 . .
C7 C8 H8 109.2 . .
C10 C9 C14 118.4(4) . .
C10 C9 C8 121.3(3) . .
C14 C9 C8 120.3(3) . .
C9 C10 C11 120.4(4) . .
C9 C10 H10 119.8 . .
C11 C10 H10 119.8 . .
C12 C11 C10 120.3(4) . .
C12 C11 H11 119.8 . .
C10 C11 H11 119.8 . .
C11 C12 C13 119.4(4) . .
C11 C12 H12 120.3 . .
C13 C12 H12 120.3 . .
C12 C13 C14 120.3(4) . .
C12 C13 H13 119.9 . .
C14 C13 H13 119.9 . .
C13 C14 C9 121.2(4) . .
C13 C14 H14 119.4 . .
C9 C14 H14 119.4 . .
O2 C15 N2 127.6(3) . .
O2 C15 C5 119.5(3) . .
N2 C15 C5 112.9(3) . .
N2 C16 C17 113.3(3) . .
N2 C16 C18 112.3(3) . .
C17 C16 C18 110.2(3) . .
N2 C16 H16 106.9 . .
C17 C16 H16 106.9 . .
C18 C16 H16 106.9 . .
C16 C17 Cl2 110.8(2) . .
C16 C17 H17A 109.5 . .
Cl2 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
Cl2 C17 H17B 109.5 . .
H17A C17 H17B 108.1 . .
C19 C18 C23 119.1(3) . .
C19 C18 C16 122.4(3) . .
C23 C18 C16 118.5(4) . .
C18 C19 C20 120.4(4) . .
C18 C19 H19 119.8 . .
C20 C19 H19 119.8 . .
C21 C20 C19 120.1(5) . .
C21 C20 H20 120.0 . .
C19 C20 H20 120.0 . .
C22 C21 C20 119.8(4) . .
C22 C21 H21 120.1 . .
C20 C21 H21 120.1 . .
C21 C22 C23 121.0(5) . .
C21 C22 H22 119.5 . .
C23 C22 H22 119.5 . .
C18 C23 C22 119.6(5) . .
C18 C23 H23 120.2 . .
C22 C23 H23 120.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 N1 1.946(2) .
Pd1 N2 2.044(3) .
Pd1 N3 2.067(3) .
Pd1 Cl1 2.2916(8) .
N1 C5 1.319(5) .
N1 C1 1.339(4) .
N2 C15 1.351(4) .
N2 C16 1.469(4) .
N3 C6 1.283(4) .
N3 C8 1.486(5) .
Cl2 C17 1.784(3) .
O1 C6 1.328(4) .
O1 C7 1.467(6) .
O2 C15 1.237(4) .
C1 C2 1.391(5) .
C1 C6 1.456(6) .
C2 C3 1.367(7) .
C2 H2 0.9300 .
C3 C4 1.397(7) .
C3 H3 0.9300 .
C4 C5 1.392(5) .
C4 H4 0.9300 .
C5 C15 1.497(5) .
C7 C8 1.544(5) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C9 1.496(5) .
C8 H8 0.9800 .
C9 C10 1.375(5) .
C9 C14 1.378(5) .
C10 C11 1.397(6) .
C10 H10 0.9300 .
C11 C12 1.363(6) .
C11 H11 0.9300 .
C12 C13 1.374(6) .
C12 H12 0.9300 .
C13 C14 1.375(6) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C16 C17 1.509(4) .
C16 C18 1.516(4) .
C16 H16 0.9800 .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 C19 1.366(7) .
C18 C23 1.378(5) .
C19 C20 1.387(5) .
C19 H19 0.9300 .
C20 C21 1.358(7) .
C20 H20 0.9300 .
C21 C22 1.352(8) .
C21 H21 0.9300 .
C22 C23 1.381(6) .
C22 H22 0.9300 .
C23 H23 0.9300 .
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
N2 Pd1 N1 C5 -3.6(2) . . . .
N3 Pd1 N1 C5 178.4(3) . . . .
Cl1 Pd1 N1 C5 130.4(7) . . . .
N2 Pd1 N1 C1 -177.7(3) . . . .
N3 Pd1 N1 C1 4.3(3) . . . .
Cl1 Pd1 N1 C1 -43.7(9) . . . .
N1 Pd1 N2 C15 1.9(2) . . . .
N3 Pd1 N2 C15 7.6(4) . . . .
Cl1 Pd1 N2 C15 -173.5(2) . . . .
N1 Pd1 N2 C16 -179.6(3) . . . .
N3 Pd1 N2 C16 -173.9(3) . . . .
Cl1 Pd1 N2 C16 5.0(3) . . . .
N1 Pd1 N3 C6 -2.0(2) . . . .
N2 Pd1 N3 C6 -7.7(4) . . . .
Cl1 Pd1 N3 C6 173.3(2) . . . .
N1 Pd1 N3 C8 178.9(4) . . . .
N2 Pd1 N3 C8 173.2(3) . . . .
Cl1 Pd1 N3 C8 -5.7(3) . . . .
C5 N1 C1 C2 0.7(6) . . . .
Pd1 N1 C1 C2 174.5(3) . . . .
C5 N1 C1 C6 -179.2(3) . . . .
Pd1 N1 C1 C6 -5.4(4) . . . .
N1 C1 C2 C3 -0.7(6) . . . .
C6 C1 C2 C3 179.2(4) . . . .
C1 C2 C3 C4 0.2(7) . . . .
C2 C3 C4 C5 0.3(7) . . . .
C1 N1 C5 C4 -0.1(5) . . . .
Pd1 N1 C5 C4 -174.0(3) . . . .
C1 N1 C5 C15 178.3(3) . . . .
Pd1 N1 C5 C15 4.5(4) . . . .
C3 C4 C5 N1 -0.3(6) . . . .
C3 C4 C5 C15 -178.6(4) . . . .
C8 N3 C6 O1 -2.2(4) . . . .
Pd1 N3 C6 O1 178.4(3) . . . .
C8 N3 C6 C1 179.1(3) . . . .
Pd1 N3 C6 C1 -0.2(4) . . . .
C7 O1 C6 N3 -5.0(4) . . . .
C7 O1 C6 C1 173.7(4) . . . .
N1 C1 C6 N3 3.6(5) . . . .
C2 C1 C6 N3 -176.3(4) . . . .
N1 C1 C6 O1 -175.1(3) . . . .
C2 C1 C6 O1 5.0(7) . . . .
C6 O1 C7 C8 9.5(4) . . . .
C6 N3 C8 C9 -115.6(3) . . . .
Pd1 N3 C8 C9 63.5(5) . . . .
C6 N3 C8 C7 7.9(4) . . . .
Pd1 N3 C8 C7 -173.1(3) . . . .
O1 C7 C8 N3 -10.4(4) . . . .
O1 C7 C8 C9 110.9(4) . . . .
N3 C8 C9 C10 -104.5(4) . . . .
C7 C8 C9 C10 139.8(4) . . . .
N3 C8 C9 C14 73.6(4) . . . .
C7 C8 C9 C14 -42.2(5) . . . .
C14 C9 C10 C11 -1.4(5) . . . .
C8 C9 C10 C11 176.7(3) . . . .
C9 C10 C11 C12 -0.3(6) . . . .
C10 C11 C12 C13 1.6(6) . . . .
C11 C12 C13 C14 -1.4(6) . . . .
C12 C13 C14 C9 -0.3(6) . . . .
C10 C9 C14 C13 1.7(6) . . . .
C8 C9 C14 C13 -176.5(4) . . . .
C16 N2 C15 O2 1.2(5) . . . .
Pd1 N2 C15 O2 -180.0(3) . . . .
C16 N2 C15 C5 -179.0(3) . . . .
Pd1 N2 C15 C5 -0.1(3) . . . .
N1 C5 C15 O2 177.1(3) . . . .
C4 C5 C15 O2 -4.5(5) . . . .
N1 C5 C15 N2 -2.7(4) . . . .
C4 C5 C15 N2 175.7(3) . . . .
C15 N2 C16 C17 -147.8(3) . . . .
Pd1 N2 C16 C17 33.7(4) . . . .
C15 N2 C16 C18 86.5(3) . . . .
Pd1 N2 C16 C18 -92.1(3) . . . .
N2 C16 C17 Cl2 59.2(3) . . . .
C18 C16 C17 Cl2 -174.0(2) . . . .
N2 C16 C18 C19 45.5(4) . . . .
C17 C16 C18 C19 -81.8(4) . . . .
N2 C16 C18 C23 -134.5(3) . . . .
C17 C16 C18 C23 98.1(4) . . . .
C23 C18 C19 C20 3.2(6) . . . .
C16 C18 C19 C20 -176.8(3) . . . .
C18 C19 C20 C21 -1.2(7) . . . .
C19 C20 C21 C22 -1.9(7) . . . .
C20 C21 C22 C23 2.9(8) . . . .
C19 C18 C23 C22 -2.3(6) . . . .
C16 C18 C23 C22 177.8(4) . . . .
C21 C22 C23 C18 -0.8(7) . . . .
