Synthesis, characterization and biological activity of new cyclometallated platinum(iv) complexes containing a para-tolyl ligand.
Solé, Mònica; Balcells, Cristina; Crespo, Margarita; Quirante, Josefina; Badia, Josefa; Baldomà, Laura; Font-Bardia, Mercè; Cascante, Marta; Dalton transactions (Cambridge, England : 2003) 47 (2018) 8956–8971; doi:10.1039/c8dt01124a

data_7046675
_publ_section_title
;
 Synthesis, characterization and biological activity of new
 cyclometallated platinum(iv) complexes containing a para-tolyl ligand.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8956
_journal_page_last               8971
_journal_paper_doi               10.1039/c8dt01124a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         '2(C39 H33 Cl N P Pt), C H4 O, 2(H2 O)'
_chemical_formula_sum            'C79 H74 Cl2 N2 O3 P2 Pt2'
_chemical_formula_weight         1622.42
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2012
_audit_update_record
;
2018-03-19 deposited with the CCDC.
2018-06-14 downloaded from the CCDC.
;
_cell_angle_alpha                76.586(2)
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_cell_angle_gamma                61.663(2)
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_cell_length_b                   15.0604(6)
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_cell_measurement_reflns_used    9867
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.30
_cell_measurement_theta_min      2.22
_cell_volume                     3453.1(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0794
_diffrn_reflns_av_unetI/netI     0.0573
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_h_max       17
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_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            73583
_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_source                   microfocus
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_exptl_absorpt_correction_T_max  0.7454
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_exptl_crystal_size_min          0.048
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         14085
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0394P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0763
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10599
_reflns_number_total             14085
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01124a2.cif
_cod_data_source_block           mo_iajub236_0m_b1a
_cod_depositor_comments          'Adding full bibliography for 7046675.cif.'
_cod_database_code               7046675
_shelxl_version_number           2012-9
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