Platinum(IV)-azido monocarboxylato complexes are photocytotoxic under irradiation with visible light.
Shaili, Evyenia; Romero, Mar\ía J; Salassa, Luca; Woods, Julie A.; Butler, Jennifer S.; Romero-Canelón, Isolda; Clarkson, Guy; Habtemariam, Abraha; Sadler, Peter J.; Farrer, Nicola J.; Dalton transactions (Cambridge, England : 2003) 50 (2021) 10593–10607; doi:10.1039/d1dt01730f

data_7707830
_publ_section_title
;
 Platinum(IV)-azido monocarboxylato complexes are photocytotoxic under
 irradiation with visible light.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10593
_journal_page_last               10607
_journal_paper_doi               10.1039/d1dt01730f
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C14 H16 N8 O5 Pt'
_chemical_formula_sum            'C14 H16 N8 O5 Pt'
_chemical_formula_weight         571.44
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2020-04-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-04-20 deposited with the CCDC.	2021-07-12 downloaded from the CCDC.
;
_cell_angle_alpha                86.002(2)
_cell_angle_beta                 70.799(3)
_cell_angle_gamma                68.795(2)
_cell_formula_units_Z            2
_cell_length_a                   8.4300(2)
_cell_length_b                   10.5284(2)
_cell_length_c                   11.9980(4)
_cell_measurement_reflns_used    13790
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.5792
_cell_measurement_theta_min      3.5947
_cell_volume                     936.08(5)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11)'
_computing_data_collection
'CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11)'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11)'
_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    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.2833
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_details
'#__ type_ start__ end____ width___ exp.time_ 1 omega -32.00 69.00 1.0000 25.0000 omega____ theta____ kappa____ phi______ frames - 14.3621 19.0000 60.0000 101 #__ type_ start__ end____ width___ exp.time_ 2 omega -34.00 53.00 1.0000 25.0000 omega____ theta____ kappa____ phi______ frames - 14.3621 -90.0000 -9.0000 87 #__ type_ start__ end____ width___ exp.time_ 3 omega -1.00 90.00 1.0000 25.0000 omega____ theta____ kappa____ phi______ frames - 14.3621 38.0000 -90.0000 91 #__ type_ start__ end____ width___ exp.time_ 4 omega -25.00 56.00 1.0000 25.0000 omega____ theta____ kappa____ phi______ frames - 14.3621 -99.0000 90.0000 81 #__ type_ start__ end____ width___ exp.time_ 5 omega -8.00 85.00 1.0000 25.0000 omega____ theta____ kappa____ phi______ frames - 14.3621 57.0000 150.0000 93 #__ type_ start__ end____ width___ exp.time_ 6 omega -50.00 40.00 1.0000 25.0000 omega____ theta____ kappa____ phi______ frames - 14.3621 -38.0000 -150.0000 90 #__ type_ start__ end____ width___ exp.time_ 7 omega -25.00 21.00 1.0000 25.0000 omega____ theta____ kappa____ phi______ frames - -15.2996 -99.0000 0.0000 46 #__ type_ start__ end____ width___ exp.time_ 8 omega -93.00 -37.00 1.0000 25.0000 omega____ theta____ kappa____ phi______ frames - -15.2996 155.0000 106.0000 56'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0490137000
_diffrn_orient_matrix_UB_12      0.0019950000
_diffrn_orient_matrix_UB_13      -0.0385461000
_diffrn_orient_matrix_UB_21      -0.0530896000
_diffrn_orient_matrix_UB_22      -0.0315706000
_diffrn_orient_matrix_UB_23      0.0423088000
_diffrn_orient_matrix_UB_31      -0.0624210000
_diffrn_orient_matrix_UB_32      0.0650973000
_diffrn_orient_matrix_UB_33      0.0255988000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.908
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17109
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_theta_full        28.500
_diffrn_reflns_theta_max         30.648
_diffrn_reflns_theta_min         3.602
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    7.540
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.027
_exptl_crystal_description       block
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.139
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         5253
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0189
_refine_ls_R_factor_gt           0.0175
_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^)+(0.0159P)^2^+0.2003P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0408
_refine_ls_wR_factor_ref         0.0415
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5013
_reflns_number_total             5253
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01730f2.cif
_cod_data_source_block           es6
_cod_depositor_comments
'Adding full bibliography for 7707830--7707832.cif.'
_cod_original_cell_volume        936.07(5)
_cod_database_code               7707830
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C20 H20 N2 O2 Pt'
_shelx_estimated_absorpt_t_max   0.519
_shelx_estimated_absorpt_t_min   0.152
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.02
_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
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C21(H21), C22(H22),
 C23(H23), C24(H24), C25(H25)
2.c Idealised tetrahedral OH refined as rotating group:
 O01(H01), O6(H6)
;
_shelx_res_checksum              78151
_shelx_hkl_checksum              33337
_olex2_submission_special_instructions 'No special instructions were received'