Quinoxaline-2-carboxamide as a carrier ligand in two new platinum(ii) compounds: Synthesis, crystal structure, cytotoxic activity and DNA interaction
Marqués-Gallego, Patricia; Gamiz-Gonzalez, M. Amparo; Fortea-Pérez, Francisco R.; Lutz, Martin; Spek, Anthony L.; Pevec, Andrej; Kozlevčar, Bojan; Reedijk, Jan; Dalton Transactions 39 (2010) 5152–; doi:10.1039/c001158d

data_7025493
_publ_section_title
;
 Quinoxaline-2-carboxamide as a carrier ligand in two new platinum(ii)
 compounds: Synthesis, crystal structure, cytotoxic activity and DNA
 interaction
;
_journal_issue                   21
_journal_name_full               'Dalton Transactions'
_journal_page_first              5152
_journal_paper_doi               10.1039/c001158d
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C11 H12 Cl N3 O2 Pt S'
_chemical_formula_sum            'C11 H12 Cl N3 O2 Pt S'
_chemical_formula_weight         480.84
_chemical_name_systematic
;
?
;
_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   difmap
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.0280(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3211(3)
_cell_length_b                   18.9564(7)
_cell_length_c                   7.0183(2)
_cell_measurement_reflns_used    11742
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.04
_cell_volume                     1326.17(7)
_computing_cell_refinement       Peakref
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'EvalCCD, Sadabs'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF-99 (Beurskens et al., 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            20861
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    10.939
_exptl_absorpt_correction_T_max  0.5954
_exptl_absorpt_correction_T_min  0.1253
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.178
_refine_diff_density_min         -1.466
_refine_diff_density_rms         0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2484
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0323
_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^)+(0.0454P)^2^+3.1315P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0824
_reflns_number_gt                2116
_reflns_number_total             2484
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c001158d.txt
_cod_data_source_block           s3822a
_cod_original_cell_volume        1326.18(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7025493