Water-soluble cyclometalated platinum(ii) and iridium(iii) complexes: synthesis, tuning of the photophysical properties, and in vitro and in vivo phosphorescence lifetime imaging
Solomatina, Anastasia I.; Su, Shih-Hao; Lukina, Maria M.; Dudenkova, Varvara V.; Shcheslavskiy, Vladislav I.; Wu, Cheng-Ham; Chelushkin, Pavel S.; Chou, Pi-Tai; Koshevoy, Igor O.; Tunik, Sergey P.; RSC Advances 8 (2018) 17224–; doi:10.1039/C8RA02742K

data_7230601
_publ_section_title
;
 Water-soluble cyclometalated platinum(ii) and iridium(iii) complexes:
 synthesis, tuning of the photophysical properties, and in vitro and in
 vivo phosphorescence lifetime imaging
;
_journal_issue                   31
_journal_name_full               'RSC Advances'
_journal_page_first              17224
_journal_paper_doi               10.1039/C8RA02742K
_journal_volume                  8
_journal_year                    2018
_chemical_formula_moiety         'C43 H32 N P2 Pt S, C F3 O3 S'
_chemical_formula_sum            'C44 H32 F3 N O3 P2 Pt S2'
_chemical_formula_weight         1000.85
_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-2014/7
_audit_update_record
;
2018-03-27 deposited with the CCDC.
2018-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                106.2530(10)
_cell_angle_beta                 99.7900(10)
_cell_angle_gamma                102.2840(10)
_cell_formula_units_Z            2
_cell_length_a                   9.0795(3)
_cell_length_b                   14.0701(5)
_cell_length_c                   18.4070(6)
_cell_measurement_reflns_used    9582
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      35.08
_cell_measurement_theta_min      2.38
_cell_volume                     2138.74(13)
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_molecular_graphics    'Diamond v.4.03 (Brandenburg, 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '62mm x 62mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II DUO CCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_monochromator  'curved graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            87409
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_min         1.188
_exptl_absorpt_coefficient_mu    3.505
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_correction_T_min  0.571
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_description       plate
_exptl_crystal_F_000             988
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.036
_refine_diff_density_max         1.863
_refine_diff_density_min         -1.181
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         12462
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0221
_refine_ls_R_factor_gt           0.0200
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0284P)^2^+1.3956P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0495
_refine_ls_wR_factor_ref         0.0501
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11756
_reflns_number_total             12462
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ra02742k2.cif
_cod_data_source_block           Pt2
_cod_database_code               7230601
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.571
_shelx_estimated_absorpt_t_max   0.884
_shelx_res_checksum              92663
_shelx_fab_checksum              65749