Combining aspects of the platinum anticancer drugs picoplatin and BBR3464 to synthesize a new family of sterically hindered dinuclear complexes; their synthesis, binding kinetics and cytotoxicity.
Brown, Sarah D.; Trotter, Katherine D.; Sutcliffe, Oliver B.; Plumb, Jane A.; Waddell, Bruce; Briggs, Naomi E. B.; Wheate, Nial J.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 11330–11339; doi:10.1039/c2dt31313h

data_7020349
_publ_section_title
;
 Combining aspects of the platinum anticancer drugs picoplatin and BBR3464
 to synthesize a new family of sterically hindered dinuclear complexes;
 their synthesis, binding kinetics and cytotoxicity.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11330
_journal_page_last               11339
_journal_paper_doi               10.1039/c2dt31313h
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C18 H20 N4 O2, C18 H22 N4 O2, 4(H2 O), 2(H)'
_chemical_formula_sum            'C36 H52 N8 O8'
_chemical_formula_weight         725.00
_chemical_name_common
N,:'-(butane-1,4-diyl)bis(2-methylisonicotinamide)
_chemical_name_systematic
;
N,:'-(butane-1,4-diyl)bis(2-methylisonicotinamide)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                66.270(5)
_cell_angle_beta                 77.808(4)
_cell_angle_gamma                72.732(4)
_cell_formula_units_Z            1
_cell_length_a                   7.3486(3)
_cell_length_b                   12.1524(7)
_cell_length_c                   12.3530(6)
_cell_measurement_reflns_used    5458
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      29.6317
_cell_measurement_theta_min      2.9130
_cell_volume                     959.05(9)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 16.0268
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0160
_diffrn_reflns_av_sigmaI/netI    0.0170
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12777
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4185
_refine_ls_number_restraints     79
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0450
_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^)+(0.0472P)^2^+0.4422P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1153
_reflns_number_gt                3635
_reflns_number_total             4185
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2dt31313h.txt
_cod_data_source_block           try3ak
_cod_original_cell_volume        959.05(8)
_cod_database_code               7020349