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_1515135
_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            'C44.1 H48.4 F12 N6 O8.1 Pd Sb2'
_chemical_formula_weight         1369.99
_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                66.868(5)
_cell_angle_beta                 88.549(5)
_cell_angle_gamma                80.667(5)
_cell_formula_units_Z            2
_cell_length_a                   12.850(5)
_cell_length_b                   15.422(5)
_cell_length_c                   16.768(5)
_cell_measurement_reflns_used    8616
_cell_measurement_temperature    89(2)
_cell_measurement_theta_max      20.4125
_cell_measurement_theta_min      2.3205
_cell_volume                     3012.7(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      89(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0854
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            55742
_diffrn_reflns_theta_full        20.68
_diffrn_reflns_theta_max         20.68
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    1.270
_exptl_absorpt_correction_T_max  0.7445
_exptl_absorpt_correction_T_min  0.6373
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE (Bruker AXS Inc.)'
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.144
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     695
_refine_ls_number_reflns         6112
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0518
_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^)+(0.0726P)^2^+21.2567P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1387
_refine_ls_wR_factor_ref         0.1499
_reflns_number_gt                5014
_reflns_number_total             6112
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2sc00899h.txt
_cod_data_source_block           eg273
_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 
;
_cod_original_formula_sum        'C44.10 H48.40 F12 N6 O8.10 Pd Sb2'
_cod_database_code               1515135