Functionalization of new anticancer Pt(II) complex with transferrin receptor binding peptide
Teles, Catherine M.; Antunes, Víctor U.; Cardoso, Raquel S.; Candido, Tuany Z.; Lima, Carmen S.P.; Ruiz, Ana Lúcia T.G.; Juliano, Maria A.; Favaro, Denize C.; Abbehausen, Camilla; Inorganica Chimica Acta 511 (2020) 119811–; doi:10.1016/j.ica.2020.119811

data_1564171
_publ_section_title
;
 Functionalization of new anticancer Pt(II) complex with transferrin
 receptor binding peptide
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119811
_journal_paper_doi               10.1016/j.ica.2020.119811
_journal_volume                  511
_journal_year                    2020
_chemical_formula_moiety         'C14 H15 Cl N3 O2 Pt, Cl2 Pt0.5, 2.49(H2 O)'
_chemical_formula_sum            'C14 H19.99 Cl3 N3 O4.5 Pt1.5'
_chemical_formula_weight         701.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 126.469(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.712(3)
_cell_length_b                   16.820(3)
_cell_length_c                   15.504(3)
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    150
_cell_measurement_theta_max      30.481
_cell_measurement_theta_min      2.422
_cell_volume                     3924.1(12)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'BRUKER APEX CCD DETECTOR DIFFRACTOMETER'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_unetI/netI     0.0123
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            45687
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.499
_diffrn_reflns_theta_min         1.816
_exptl_absorpt_coefficient_mu    11.134
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4202
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0976 before and 0.0338 after correction.
The Ratio of minimum to maximum transmission is 0.5632.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.374
_exptl_crystal_description       needle
_exptl_crystal_F_000             2632
_exptl_crystal_size_max          0.279
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.387
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         5975
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0147
_refine_ls_R_factor_gt           0.0125
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0149P)^2^+5.6548P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0299
_refine_ls_wR_factor_ref         0.0306
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5568
_reflns_number_total             5975
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2020-511-119811.cif
_cod_data_source_block           pt-nno_a
_cod_original_cell_volume        3923.9(12)
_cod_original_formula_sum        'C14 H19.99 Cl3 N3 O4.50 Pt1.50'
_cod_database_code               1564171
_shelx_estimated_absorpt_t_max   0.555
_shelx_estimated_absorpt_t_min   0.147
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Others
 Sof(O5)=Sof(H5A)=Sof(H5B)=FVAR(1)
3.a Free rotating group:
 O4(H4A,H4B), O3(H3A,H3B), O5(H5A,H5B)
3.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C13(H13A,H13B), C6(H6A,H6B)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1A), C12(H12), C9(H9), C2(H2), C4(H4), C10(H10), C3(H3), C11(H11)
3.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_shelx_res_checksum              8013
_shelx_hkl_checksum              41505