Drug Delivery with a Calixpyrrole-trans-Pt(II) Complex
Grazia Cafeo; Grazia Carbotti; Angela Cuzzola; Marina Fabbi; Silvano Ferrini; Franz H. Kohnke; Georgia Papanikolaou; Maria Rosaria Plutino; Camillo Rosano; Andrew J. P. White; Journal of the American Chemical Society 135 (2013) 2544–2551; doi:10.1021/ja307791j

data_4119349
_publ_section_title
;
 Drug Delivery with a Calixpyrrole-trans-Pt(II) Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2544
_journal_page_last               2551
_journal_paper_doi               10.1021/ja307791j
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C35 H45 Cl2 N5 O Pt S, C2 H6 O S, C2 H3 N'
_chemical_formula_sum            'C39 H54 Cl2 N6 O2 Pt S2'
_chemical_formula_weight         968.99
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 99.5309(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.52737(15)
_cell_length_b                   17.6421(2)
_cell_length_c                   18.1903(2)
_cell_measurement_reflns_used    22853
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.2509
_cell_measurement_theta_min      2.4609
_cell_volume                     4281.21(8)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.2556
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'OD Xcalibur PX Ultra'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance Ultra (Cu) x-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35111
_diffrn_reflns_theta_full        72.40
_diffrn_reflns_theta_max         72.40
_diffrn_reflns_theta_min         3.51
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.503
_exptl_absorpt_correction_T_max  0.495
_exptl_absorpt_correction_T_min  0.307
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET) 
(compiled Aug 27 2010,11:50:40) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.679
_refine_diff_density_min         -1.353
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         8394
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0361
_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^)+(0.0626P)^2^+10.7622P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1109
_reflns_number_gt                7474
_reflns_number_total             8394
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja307791j_si_002.cif
_cod_data_source_block           trans-5
_cod_database_code               4119349