A chemical preformulation study of a host‒guest complex of cucurbit[7]uril and a multinuclear platinum agent for enhanced anticancer drug delivery
Kennedy, Alan R.; Florence, Alastair J.; McInnes, Fiona J.; Wheate, Nial J.; Dalton Transactions  (2009) 7695–7700; doi:10.1039/b907917c

data_7002245
_publ_section_title
;
 A chemical preformulation study of a host--guest complex of
 cucurbit[7]uril and a multinuclear platinum agent for enhanced
 anticancer drug delivery
;
_journal_issue                   37
_journal_name_full               'Dalton Transactions'
_journal_page_first              7695
_journal_page_last               7700
_journal_paper_doi               10.1039/b907917c
_journal_year                    2009
_chemical_formula_sum            'C49 H73.06 Cl4 N36 O19.53 Pt2'
_chemical_formula_weight         2010.96
_chemical_name_systematic
;
?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.209(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            10
_cell_length_a                   28.225(8)
_cell_length_b                   22.859(7)
_cell_length_c                   29.728(9)
_cell_measurement_reflns_used    979
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      19.45
_cell_measurement_theta_min      2.51
_cell_volume                     18984(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX2 CCD diffractometer'
_diffrn_measurement_method       'fine-slice \w scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.69460
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_av_sigmaI/netI    0.0580
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            139661
_diffrn_reflns_theta_full        24.42
_diffrn_reflns_theta_max         24.42
_diffrn_reflns_theta_min         3.07
_diffrn_standards_decay_%        5
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9993
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
?
;
_refine_diff_density_max         4.492
_refine_diff_density_min         -3.754
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2651
_refine_ls_number_reflns         33459
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0651
_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^)+(0.1098P)^2^+34.6777P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1863
_refine_ls_wR_factor_ref         0.2001
_reflns_number_gt                24264
_reflns_number_total             33459
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b907917c.txt
_cod_data_source_block           ssh0756
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               7002245