Spectroscopy, electrochemistry and antiproliferative properties of Au(iii), Pt(ii) and Cu(ii) complexes bearing modified 2,2':6',2''-terpyridine ligands.
Maroń, Anna; Czerwińska, Katarzyna; Machura, Barbara; Raposo, Luis; Roma-Rodrigues, Catarina; Fernandes, Alexandra R.; Małecki, Jan G; Szlapa-Kula, Agata; Kula, Slawomir; Krompiec, Stanisław; Dalton transactions (Cambridge, England : 2003) 47 (2018) 6444–6463; doi:10.1039/c8dt00558c

data_1549202
_publ_section_title
;
 Spectroscopy, electrochemistry and antiproliferative properties of
 Au(iii), Pt(ii) and Cu(ii) complexes bearing modified
 2,2':6',2''-terpyridine ligands.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6444
_journal_page_last               6463
_journal_paper_doi               10.1039/c8dt00558c
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C26 H19 Cl N3 O Pt, C F3 O3 S'
_chemical_formula_sum            'C27 H19 Cl F3 N3 O4 Pt S'
_chemical_formula_weight         769.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2018-03-26 deposited with the CCDC.
2018-04-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.526(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8647(7)
_cell_length_b                   14.5225(8)
_cell_length_c                   15.1167(7)
_cell_measurement_reflns_used    4709
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.0420
_cell_measurement_theta_min      3.8890
_cell_volume                     2596.6(2)
_computing_cell_refinement       'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_collection       'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_reduction        'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_molecular_graphics
'Mercury (Macrae, J.Appl.Cryst. 41 (2008) 466-470'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.864
_diffrn_measurement_device_type  'Oxford Diffraction Gemini A Ultra'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0840
_diffrn_reflns_av_unetI/netI     0.1447
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.864
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14217
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.864
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.338
_diffrn_reflns_theta_min         3.292
_exptl_absorpt_coefficient_mu    5.650
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.02707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. A51 (1995) 33-38'
_exptl_crystal_colour            red
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_exptl_crystal_description       plate
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.667
_refine_diff_density_min         -1.288
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         6152
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.900
_refine_ls_R_factor_all          0.1173
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0165P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0875
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3473
_reflns_number_total             6152
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00558c2.cif
_cod_data_source_block           PtSKM67OTf3
_cod_depositor_comments
'Adding full bibliography for 1549200--1549203.cif.'
_cod_database_code               1549202
_shelxl_version_number           2014/6
_shelx_res_checksum              51677