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_7707832
_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         'C17 H22 N8 O5 Pt'
_chemical_formula_sum            'C17 H22 N8 O5 Pt'
_chemical_formula_weight         613.51
_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   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                90
_cell_angle_beta                 115.228(9)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.4103(18)
_cell_length_b                   12.5601(7)
_cell_length_c                   13.6542(8)
_cell_measurement_reflns_used    4138
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.4339
_cell_measurement_theta_min      2.8155
_cell_volume                     4252.4(5)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16)'
_computing_data_collection
'CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16)'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16)'
_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      150(2)
_diffrn_detector_area_resol_mean 10.2833
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measurement_details
'#__ type_ start__ end____ width___ exp.time_ 1 omega 19.00 58.00 1.0000 10.0000 omega____ theta____ kappa____ phi______ frames - 16.1593 -99.0000 30.0000 39 #__ type_ start__ end____ width___ exp.time_ 2 omega -18.00 10.00 1.0000 10.0000 omega____ theta____ kappa____ phi______ frames - -17.2530 -99.0000 150.0000 28 #__ type_ start__ end____ width___ exp.time_ 3 omega -103.00 -57.00 1.0000 10.0000 omega____ theta____ kappa____ phi______ frames - -17.2530 -178.0000 -120.0000 46 #__ type_ start__ end____ width___ exp.time_ 4 omega -1.00 41.00 1.0000 10.0000 omega____ theta____ kappa____ phi______ frames - -17.2530 19.0000 -120.0000 42 #__ type_ start__ end____ width___ exp.time_ 5 omega -96.00 -2.00 1.0000 10.0000 omega____ theta____ kappa____ phi______ frames - -17.2530 -77.0000 -90.0000 94'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0093319000
_diffrn_orient_matrix_UB_12      0.0449627000
_diffrn_orient_matrix_UB_13      -0.0380736000
_diffrn_orient_matrix_UB_21      0.0625452000
_diffrn_orient_matrix_UB_22      0.0193250000
_diffrn_orient_matrix_UB_23      -0.0304360000
_diffrn_orient_matrix_UB_31      0.0029564000
_diffrn_orient_matrix_UB_32      -0.0300411000
_diffrn_orient_matrix_UB_33      -0.0299525000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.895
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.895
_diffrn_reflns_theta_full        29.500
_diffrn_reflns_theta_max         31.504
_diffrn_reflns_theta_min         2.821
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    6.646
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) 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    1.917
_exptl_crystal_description       needle
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.906
_refine_diff_density_min         -2.242
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         6342
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0328
_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^)+(0.0104P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0480
_refine_ls_wR_factor_ref         0.0553
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4492
_reflns_number_total             6342
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01730f2.cif
_cod_data_source_block           es12
_cod_depositor_comments
'Adding full bibliography for 7707830--7707832.cif.'
_cod_database_code               7707832
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C20 H20 N2 O2 Cl Rh'
_chemical_oxdiff_usercomment     'yellow block 0.20 0.10 0.04'
_shelx_estimated_absorpt_t_max   0.556
_shelx_estimated_absorpt_t_min   0.176
_reflns_odcompleteness_completeness 79.13
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.98
_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 C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C22(H22A,H22B), C25(H25A,H25B), C26(H26A,H26B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12)
2.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_shelx_res_checksum              67749
_shelx_hkl_checksum              95586
_olex2_submission_special_instructions 'No special instructions were received'