#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/41/2234144.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_2234144
loop_
_publ_author_name
'Motswainyana, William M.'
'Onani, Martin O.'
'Madiehe, Abram M.'
_publ_section_title
;
 Dichlorido[2-(phenyliminomethyl)quinoline-N,N']palladium(II)
;
_journal_coeditor_code           CV5251
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m380
_journal_paper_doi               10.1107/S1600536812009130
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Pd Cl2 (C16 H12 N2)]'
_chemical_formula_moiety         'C16 H12 Cl2 N2 Pd'
_chemical_formula_sum            'C16 H12 Cl2 N2 Pd'
_chemical_formula_weight         409.58
_chemical_name_systematic
;
Dichlorido[2-(phenyliminomethyl)quinoline-N,N']palladium(II)
;
_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                 112.005(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0980(4)
_cell_length_b                   15.8936(6)
_cell_length_c                   10.0010(3)
_cell_measurement_reflns_used    49839
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.36
_cell_volume                     1488.17(10)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '1.0° φ scans 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  0.0861
_diffrn_reflns_av_sigmaI/netI    0.0497
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            49839
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.36
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.598
_exptl_absorpt_correction_T_max  0.9536
_exptl_absorpt_correction_T_min  0.7100
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.995
_refine_diff_density_min         -0.591
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3400
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0296
_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)+(0.0267P)²+0.1302P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0578
_refine_ls_wR_factor_ref         0.0634
_reflns_number_gt                2575
_reflns_number_total             3400
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cv5251.cif
_cod_data_source_block           I
_cod_original_cell_volume        1488.17(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2234144
_cod_database_fobs_code          2234144
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_type_symbol
_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_symmetry_multiplicity
Pd Pd1 0.69195(2) 0.038621(12) 0.43401(2) 0.02445(9) Uani d . 1 1
Cl Cl1 0.65380(7) 0.18083(4) 0.39731(8) 0.03194(18) Uani d . 1 1
Cl Cl2 0.89245(7) 0.06851(4) 0.62746(8) 0.03355(18) Uani d . 1 1
N N1 0.5127(2) -0.00321(13) 0.2642(2) 0.0243(5) Uani d . 1 1
N N2 0.6938(2) -0.08478(13) 0.4906(2) 0.0264(5) Uani d . 1 1
C C1 0.4308(3) 0.03303(15) 0.1353(3) 0.0268(6) Uani d . 1 1
C C2 0.4815(3) 0.10349(15) 0.0822(3) 0.0289(6) Uani d . 1 1
H H2 0.5729 0.1264 0.1359 0.035 Uiso calc R 1 1
C C3 0.3981(3) 0.13838(16) -0.0468(3) 0.0333(7) Uani d . 1 1
H H3 0.4329 0.1855 -0.0823 0.040 Uiso calc R 1 1
C C4 0.2618(3) 0.10609(17) -0.1284(3) 0.0387(7) Uani d . 1 1
H H4 0.2045 0.1326 -0.2162 0.046 Uiso calc R 1 1
C C5 0.2123(3) 0.03718(18) -0.0818(3) 0.0374(8) Uani d . 1 1
H H5 0.1211 0.0150 -0.1384 0.045 Uiso calc R 1 1
C C6 0.2947(3) -0.00179(17) 0.0495(3) 0.0295(7) Uani d . 1 1
C C7 0.2488(3) -0.07536(17) 0.0973(3) 0.0338(7) Uani d . 1 1
H H7 0.1566 -0.0977 0.0446 0.041 Uiso calc R 1 1
C C8 0.3373(3) -0.11471(16) 0.2201(3) 0.0307(7) Uani d . 1 1
H H8 0.3102 -0.1663 0.2506 0.037 Uiso calc R 1 1
C C9 0.4687(3) -0.07709(16) 0.2995(3) 0.0270(6) Uani d . 1 1
C C10 0.5726(3) -0.11936(16) 0.4231(3) 0.0269(6) Uani d . 1 1
H H10 0.5507 -0.1724 0.4536 0.032 Uiso calc R 1 1
C C11 0.7958(3) -0.12731(15) 0.6125(3) 0.0251(6) Uani d . 1 1
C C12 0.7546(3) -0.16047(15) 0.7185(3) 0.0277(6) Uani d . 1 1
H H12 0.6589 -0.1544 0.7122 0.033 Uiso calc R 1 1
C C13 0.8534(3) -0.20272(16) 0.8341(3) 0.0327(7) Uani d . 1 1
H H13 0.8264 -0.2240 0.9090 0.039 Uiso calc R 1 1
C C14 0.9911(3) -0.21379(16) 0.8403(3) 0.0361(7) Uani d . 1 1
H H14 1.0581 -0.2444 0.9178 0.043 Uiso calc R 1 1
C C15 1.0315(3) -0.18044(17) 0.7341(3) 0.0368(7) Uani d . 1 1
H H15 1.1266 -0.1882 0.7391 0.044 Uiso calc R 1 1
C C16 0.9356(3) -0.13606(16) 0.6209(3) 0.0313(7) Uani d . 1 1
H H16 0.9647 -0.1117 0.5494 0.038 Uiso calc R 1 1
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'
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
N2 Pd1 N1 80.41(8)
N2 Pd1 Cl2 93.00(6)
N1 Pd1 Cl2 173.36(6)
N2 Pd1 Cl1 166.73(6)
N1 Pd1 Cl1 98.16(6)
Cl2 Pd1 Cl1 88.45(3)
C9 N1 C1 118.1(2)
C9 N1 Pd1 109.69(16)
C1 N1 Pd1 132.02(17)
C10 N2 C11 119.0(2)
C10 N2 Pd1 111.05(17)
C11 N2 Pd1 128.13(16)
N1 C1 C2 120.7(2)
N1 C1 C6 120.5(2)
C2 C1 C6 118.8(2)
C3 C2 C1 119.6(3)
C3 C2 H2 120.2
C1 C2 H2 120.2
C2 C3 C4 121.4(3)
C2 C3 H3 119.3
C4 C3 H3 119.3
C5 C4 C3 120.1(3)
C5 C4 H4 120.0
C3 C4 H4 120.0
C4 C5 C6 120.7(3)
C4 C5 H5 119.7
C6 C5 H5 119.7
C7 C6 C5 121.9(2)
C7 C6 C1 118.9(2)
C5 C6 C1 119.3(3)
C8 C7 C6 119.8(3)
C8 C7 H7 120.1
C6 C7 H7 120.1
C7 C8 C9 118.4(3)
C7 C8 H8 120.8
C9 C8 H8 120.8
N1 C9 C8 124.0(2)
N1 C9 C10 115.0(2)
C8 C9 C10 120.9(2)
N2 C10 C9 119.6(2)
N2 C10 H10 120.2
C9 C10 H10 120.2
C12 C11 C16 120.5(2)
C12 C11 N2 120.4(2)
C16 C11 N2 119.2(2)
C11 C12 C13 119.8(2)
C11 C12 H12 120.1
C13 C12 H12 120.1
C14 C13 C12 119.9(3)
C14 C13 H13 120.1
C12 C13 H13 120.1
C15 C14 C13 120.0(3)
C15 C14 H14 120.0
C13 C14 H14 120.0
C16 C15 C14 120.7(3)
C16 C15 H15 119.6
C14 C15 H15 119.6
C15 C16 C11 119.1(3)
C15 C16 H16 120.5
C11 C16 H16 120.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Pd1 N2 2.039(2)
Pd1 N1 2.073(2)
Pd1 Cl2 2.2655(7)
Pd1 Cl1 2.2991(7)
N1 C9 1.348(3)
N1 C1 1.371(3)
N2 C10 1.279(3)
N2 C11 1.436(3)
C1 C2 1.415(3)
C1 C6 1.431(4)
C2 C3 1.366(4)
C2 H2 0.9500
C3 C4 1.407(4)
C3 H3 0.9500
C4 C5 1.357(4)
C4 H4 0.9500
C5 C6 1.407(4)
C5 H5 0.9500
C6 C7 1.406(4)
C7 C8 1.370(4)
C7 H7 0.9500
C8 C9 1.400(4)
C8 H8 0.9500
C9 C10 1.452(4)
C10 H10 0.9500
C11 C12 1.380(4)
C11 C16 1.390(4)
C12 C13 1.385(4)
C12 H12 0.9500
C13 C14 1.380(4)
C13 H13 0.9500
C14 C15 1.379(4)
C14 H14 0.9500
C15 C16 1.377(4)
C15 H15 0.9500
C16 H16 0.9500
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
N2 Pd1 N1 C9 17.70(17)
Cl2 Pd1 N1 C9 24.5(6)
Cl1 Pd1 N1 C9 -148.95(16)
N2 Pd1 N1 C1 -168.0(2)
Cl2 Pd1 N1 C1 -161.1(4)
Cl1 Pd1 N1 C1 25.4(2)
N1 Pd1 N2 C10 -17.17(18)
Cl2 Pd1 N2 C10 163.62(18)
Cl1 Pd1 N2 C10 67.7(4)
N1 Pd1 N2 C11 178.4(2)
Cl2 Pd1 N2 C11 -0.8(2)
Cl1 Pd1 N2 C11 -96.8(3)
C9 N1 C1 C2 -170.4(2)
Pd1 N1 C1 C2 15.6(4)
C9 N1 C1 C6 7.1(4)
Pd1 N1 C1 C6 -166.84(18)
N1 C1 C2 C3 179.8(2)
C6 C1 C2 C3 2.2(4)
C1 C2 C3 C4 0.4(4)
C2 C3 C4 C5 -2.2(4)
C3 C4 C5 C6 1.3(4)
C4 C5 C6 C7 -177.2(3)
C4 C5 C6 C1 1.3(4)
N1 C1 C6 C7 -2.1(4)
C2 C1 C6 C7 175.5(2)
N1 C1 C6 C5 179.4(2)
C2 C1 C6 C5 -3.0(4)
C5 C6 C7 C8 174.9(3)
C1 C6 C7 C8 -3.5(4)
C6 C7 C8 C9 3.9(4)
C1 N1 C9 C8 -7.0(4)
Pd1 N1 C9 C8 168.3(2)
C1 N1 C9 C10 169.1(2)
Pd1 N1 C9 C10 -15.7(3)
C7 C8 C9 N1 1.5(4)
C7 C8 C9 C10 -174.4(2)
C11 N2 C10 C9 -179.8(2)
Pd1 N2 C10 C9 14.1(3)
N1 C9 C10 N2 1.4(4)
C8 C9 C10 N2 177.6(2)
C10 N2 C11 C12 -47.7(3)
Pd1 N2 C11 C12 115.7(2)
C10 N2 C11 C16 131.1(3)
Pd1 N2 C11 C16 -65.5(3)
C16 C11 C12 C13 0.0(4)
N2 C11 C12 C13 178.8(2)
C11 C12 C13 C14 -2.1(4)
C12 C13 C14 C15 2.2(4)
C13 C14 C15 C16 -0.1(4)
C14 C15 C16 C11 -1.9(4)
C12 C11 C16 C15 1.9(4)
N2 C11 C16 C15 -176.8(2)
