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_7052020
_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         '2(C16 H11 Cl2 Cu N3 O2)'
_chemical_formula_sum            'C32 H22 Cl4 Cu2 N6 O4'
_chemical_formula_weight         823.458
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_audit_block_code                Cu_Cl2_C16H11N3O2_jn367_lorenz
_audit_creation_date             14-Sep-05
_audit_creation_method           'form98_non/compatible with shelxl97-2'
_audit_update_record             13-Jun-08
_cell_angle_alpha                83.019(2)
_cell_angle_beta                 87.266(2)
_cell_angle_gamma                70.3459(16)
_cell_formula_units_Z            1
_cell_length_a                   8.4188(4)
_cell_length_b                   9.2762(4)
_cell_length_c                   10.6495(5)
_cell_measurement_reflns_used    9300
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      3.134
_cell_volume                     777.39(6)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       phi/omega-scan
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.0188709
_diffrn_orient_matrix_UB_12      0.0837573
_diffrn_orient_matrix_UB_13      -0.0608797
_diffrn_orient_matrix_UB_21      -0.1244904
_diffrn_orient_matrix_UB_22      0.0478345
_diffrn_orient_matrix_UB_23      -0.0128013
_diffrn_orient_matrix_UB_31      -0.0074613
_diffrn_orient_matrix_UB_32      0.0629864
_diffrn_orient_matrix_UB_33      0.0712733
_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  0.0846
_diffrn_reflns_av_sigmaI/netI    0.0687
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9991
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.20
_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    1.762
_exptl_absorpt_correction_T_max  0.9592
_exptl_absorpt_correction_T_min  0.8707
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Crystal faces optimized with XShape, rev. 1.02, STOE (Darmstadt, Germany)
Absorption correction with XRed, rev 1.09, STOE (Darmstadt, Germany)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.75897(14)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             414
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2716
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+0.1154P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.0956
_reflns_number_gt                2156
_reflns_number_total             2716
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b808301k.txt
_cod_data_source_block           jn367
_cod_database_code               7052020