Synthesis and analysis of the anticancer activity of platinum(ii) complexes incorporating dipyridoquinoxaline variants.
Pages, Benjamin J.; Li, Feng; Wormell, Paul; Ang, Dale L.; Clegg, Jack K.; Kepert, Cameron J.; Spare, Lawson K.; Danchaiwijit, Supawich; Aldrich-Wright, Janice R; Dalton transactions (Cambridge, England : 2003) 43 (2014) 15566–15575; doi:10.1039/c4dt02133a

data_7032213
_publ_section_title
;
 Synthesis and analysis of the anticancer activity of platinum(ii)
 complexes incorporating dipyridoquinoxaline variants.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15566
_journal_page_last               15575
_journal_paper_doi               10.1039/c4dt02133a
_journal_volume                  43
_journal_year                    2014
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C20 H22 N6 Pt, 2(Cl O4), 1.75(H2 O)'
_chemical_formula_sum            'C20 H25.5 Cl2 N6 O9.75 Pt'
_chemical_formula_weight         771.95
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90.0
_cell_angle_beta                 100.027(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.4187(2)
_cell_length_b                   16.5210(4)
_cell_length_c                   18.4677(4)
_cell_measurement_reflns_used    7143
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.8960
_cell_measurement_theta_min      3.1190
_cell_volume                     2529.35(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics
;ORTEP-3 (Farrugia, 1997)
WINGX-32 (Farrugia, 1999)
;
_computing_publication_material  'enCIFer 1.1 (CCDC, 2005)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR97 (Altomare, et. al. 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.5861
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.0723
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.889
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29166
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.889
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.641
_diffrn_reflns_theta_min         2.872
_exptl_absorpt_coefficient_mu    5.824
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.027
_exptl_crystal_description       prism
_exptl_crystal_F_000             1510
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.028
_refine_diff_density_min         -1.944
_refine_diff_density_rms         0.173
_refine_ls_abs_structure_details
;
 Flack x determined using 2834 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.014(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     692
_refine_ls_number_reflns         11520
_refine_ls_number_restraints     135
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0475P)^2^+9.4013P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1316
_reflns_Friedel_coverage         0.937
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.889
_reflns_number_gt                7789
_reflns_number_total             11520
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt02133a2.cif
_cod_data_source_block           p21m
_cod_depositor_comments          'Adding full bibliography for 7032213.cif.'
_cod_original_cell_volume        2529.36(10)
_cod_original_formula_sum        'C20 H25.50 Cl2 N6 O9.75 Pt'
_cod_database_code               7032213
_shelxl_version_number           2013-4