Biologically active [Pd2L4](4+) quadruply-stranded helicates: stability and cytotoxicity.
McNeill, Samantha M.; Preston, Dan; Lewis, James E. M.; Robert, Anja; Knerr-Rupp, Katrin; Graham, Danyon O.; Wright, James R.; Giles, Gregory I.; Crowley, James D.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 11129–11136; doi:10.1039/c5dt01259g

data_7035170
_publ_section_title
;
 Biologically active [Pd2L4](4+) quadruply-stranded helicates: stability
 and cytotoxicity.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11129
_journal_page_last               11136
_journal_paper_doi               10.1039/c5dt01259g
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C62 H69 Br6 Cl12 N9 Pd3'
_chemical_formula_weight         2164.32
_chemical_name_systematic
;
 ?
;
_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
_audit_update_record
;
2015-01-28 deposited with the CCDC.
2015-05-14 downloaded from the CCDC.
;
_cell_angle_alpha                72.281(2)
_cell_angle_beta                 80.109(2)
_cell_angle_gamma                88.820(3)
_cell_formula_units_Z            2
_cell_length_a                   9.3316(3)
_cell_length_b                   16.9562(5)
_cell_length_c                   25.8379(5)
_cell_measurement_reflns_used    14204
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      76.0260
_cell_measurement_theta_min      4.8550
_cell_volume                     3834.27(19)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector_area_resol_mean 5.1725
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1009
_diffrn_reflns_av_sigmaI/netI    0.0856
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            62918
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         76.75
_diffrn_reflns_theta_min         3.72
_exptl_absorpt_coefficient_mu    13.481
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.875
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         6.796
_refine_diff_density_min         -2.458
_refine_diff_density_rms         0.383
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.235
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     841
_refine_ls_number_reflns         16012
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.236
_refine_ls_R_factor_all          0.1382
_refine_ls_R_factor_gt           0.1103
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3006
_refine_ls_wR_factor_ref         0.3333
_reflns_number_gt                11521
_reflns_number_total             16012
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c5dt01259g2.cif
_cod_data_source_block           Pd3(NHC)3(tripy)Br6
_cod_depositor_comments
'Adding full bibliography for 7035165--7035170.cif.'
_cod_original_cell_volume        3834.27(18)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7035170