Imino-quinolyl palladium(II) and platinum(II) complexes: Synthesis, characterization, molecular structures and cytotoxic effect
William M. Motswainyana; Martin O. Onani; Abram M. Madiehe; Morounke Saibu; Jeroen Jacobs; Luc van Meervelt; Inorganica Chimica Acta 400 (2013) 197–202; doi:

data_1516946
_publ_section_title
;
 Imino-quinolyl palladium(II) and platinum(II) complexes: Synthesis,
 characterization, molecular structures and cytotoxic effect
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              197
_journal_page_last               202
_journal_volume                  400
_journal_year                    2013
_chemical_formula_moiety         'C18 H16 Cl2 N2 Pd, 0.5(C2 H3 N)'
_chemical_formula_sum            'C19 H17.5 Cl2 N2.5 Pd'
_chemical_formula_weight         458.15
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_cell_angle_alpha                86.712(5)
_cell_angle_beta                 77.043(5)
_cell_angle_gamma                80.322(5)
_cell_formula_units_Z            4
_cell_length_a                   8.0349(5)
_cell_length_b                   13.5623(8)
_cell_length_c                   17.5006(10)
_cell_measurement_reflns_used    6527
_cell_measurement_temperature    99.95(17)
_cell_measurement_theta_max      26.3142
_cell_measurement_theta_min      2.8017
_cell_volume                     1831.68(19)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      99.95(17)
_diffrn_detector_area_resol_mean 15.9631
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
  1 omega   26.00   52.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -17.1513   57.0000 -150.0000 26

  2 omega  -13.00   19.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -17.1513  -99.0000  -30.0000 32

  3 omega  -86.00    2.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -17.1513  -57.0000   60.0000 88

  4 omega  -39.00   33.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -17.1513   57.0000  -30.0000 72

  5 omega  -12.00   22.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -17.1513  -99.0000 -180.0000 34

  6 omega  -37.00   45.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -17.1513   38.0000 -150.0000 82

  7 omega  -46.00  -20.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -17.1513   77.0000  -60.0000 26
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0153749000
_diffrn_orient_matrix_UB_12      -0.0218850000
_diffrn_orient_matrix_UB_13      0.0382133000
_diffrn_orient_matrix_UB_21      0.0821683000
_diffrn_orient_matrix_UB_22      -0.0307337000
_diffrn_orient_matrix_UB_23      -0.0092372000
_diffrn_orient_matrix_UB_31      0.0378373000
_diffrn_orient_matrix_UB_32      0.0373151000
_diffrn_orient_matrix_UB_33      0.0135931000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12648
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.81
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.309
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.667
_refine_diff_density_min         -1.085
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         7435
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0358
_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/[\s^2^(Fo^2^)+(0.0308P)^2^+0.3145P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0914
_reflns_number_gt                6342
_reflns_number_total             7435
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-400-197-202-1.cif
_cod_data_source_block           w168
_cod_depositor_comments
;

2019-02-12
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C38 H35 Cl4 N5 Pd2'
_cod_original_formula_weight         916.31
_cod_original_formula_moiety         '2(C18 H16 Cl2 N2 Pd), C2 H3 N'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        1831.70(19)
_cod_database_code               1516946