Synthesis, crystal structure, theoretical calculation and cytotoxic effect of new Pt(ii), Pd(ii) and Cu(ii) complexes with pyridine-pyrazoles derivatives
Budzisz, Elzbieta; Lorenz, Ingo-Peter; Mayer, Peter; Paneth, Piotr; Szatkowski, Lukasz; Krajewska, Urszula; Rozalski, Marek; Miernicka, Magdalena; New Journal of Chemistry 32 (2008) 2238–; doi:10.1039/b808301k

data_7052019
_publ_section_title
;
 Synthesis, crystal structure, theoretical calculation and cytotoxic
 effect of new Pt(ii), Pd(ii) and Cu(ii) complexes with
 pyridine-pyrazoles derivatives
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2238
_journal_paper_doi               10.1039/b808301k
_journal_volume                  32
_journal_year                    2008
_chemical_formula_moiety         'Pd, 2Cl, C16 H11 N3 O2'
_chemical_formula_sum            'C16 H11 Cl2 N3 O2 Pd'
_chemical_formula_weight         454.60
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_block_code                Pd_Cl_C16H11N3O2_jn526_lorenz
_audit_creation_date             28-Dec-05
_audit_creation_method           'form98_non/compatible with shelxl97-2'
_audit_update_record             13-Jun-08
_cell_angle_alpha                90.00
_cell_angle_beta                 105.1538(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5751(2)
_cell_length_b                   24.2068(4)
_cell_length_c                   7.00870(10)
_cell_measurement_reflns_used    3574
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      3.134
_cell_volume                     1568.01(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement
'SHELXL-97 (G. M. Sheldrick. University of G\"ottingen, 97-2 version)'
_computing_structure_solution
;
A. Altomare, M. C. Burla, M. Camalli, G. L. Cascarano, C. Giacovazzo, A.
Guagliardi, A. G. G. Moliterni, G. Polidori, R. Spagna: SIR97: a new tool for
crystal structure determination and refinement; J. Appl. Crystallogr. 1999,
32, 115-119.
;
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       omega-scan
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.0493095
_diffrn_orient_matrix_UB_12      0.0383796
_diffrn_orient_matrix_UB_13      -0.0072731
_diffrn_orient_matrix_UB_21      0.0332178
_diffrn_orient_matrix_UB_22      -0.0100457
_diffrn_orient_matrix_UB_23      -0.0921905
_diffrn_orient_matrix_UB_31      -0.1353361
_diffrn_orient_matrix_UB_32      0.0115179
_diffrn_orient_matrix_UB_33      -0.0561715
_diffrn_radiation_collimation    0.20
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6706
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.34
_diffrn_source_current           45.00
_diffrn_source_power             2.250
_diffrn_source_type              'FR 591 generator'
_diffrn_source_voltage           50.00
_exptl_absorpt_coefficient_mu    1.538
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.92575(6)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.003
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3560
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0295
_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^)+(0.0401P)^2^+0.0500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0782
_reflns_number_gt                2706
_reflns_number_total             3560
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b808301k.txt
_cod_data_source_block           jn526
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7052019