Stimuli-responsive Pd2L4 metallosupramolecular cages: towards targeted cisplatin drug delivery
Lewis, James E. M.; Gavey, Emma L.; Cameron, Scott A.; Crowley, James D.; Chemical Science 3 (2012) 778–; doi:10.1039/c2sc00899h

data_1515136
_publ_section_title
;
 Stimuli-responsive Pd2L4 metallosupramolecular cages: towards targeted
 cisplatin drug delivery
;
_journal_issue                   3
_journal_name_full               'Chemical Science'
_journal_page_first              778
_journal_paper_doi               10.1039/c2sc00899h
_journal_volume                  3
_journal_year                    2012
_chemical_formula_sum            'C76 H56 Cl4 N16 Pd2 Pt2'
_chemical_formula_weight         1938.15
_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
_cell_angle_alpha                76.455(9)
_cell_angle_beta                 83.846(10)
_cell_angle_gamma                85.135(10)
_cell_formula_units_Z            1
_cell_length_a                   11.9663(19)
_cell_length_b                   12.3450(19)
_cell_length_c                   17.495(3)
_cell_measurement_reflns_used    7324
_cell_measurement_temperature    89(2)
_cell_measurement_theta_max      22.333
_cell_measurement_theta_min      2.340
_cell_volume                     2493.3(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      89(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0729
_diffrn_reflns_av_sigmaI/netI    0.0717
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            53506
_diffrn_reflns_theta_full        26.47
_diffrn_reflns_theta_max         26.47
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    3.299
_exptl_absorpt_correction_T_max  0.4278
_exptl_absorpt_correction_T_min  0.4183
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE (Bruker AXS Inc.)'
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.31
_platon_squeeze_details
;
Highly disordered tetrafluoroborate anions and
solvent. The number of electrons is consistent with a
number of combinations of solvent (H2O, DMF, Et2O and/or
MeCN).
;
_refine_diff_density_max         4.948
_refine_diff_density_min         -1.483
_refine_diff_density_rms         0.243
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         10143
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0748
_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^)+(0.1493P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2226
_refine_ls_wR_factor_ref         0.2379
_reflns_number_gt                7248
_reflns_number_total             10143
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2sc00899h.txt
_cod_data_source_block           jl_merged
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
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_cod_database_code               1515136