Self-assembled heterometallic complexes showing enhanced two-photon absorption and their distribution in living cells
Jiang, Qin; Yang, Xinda; Xiang, Pan; Dudek, Marta; Matczyszyn, Katarzyna; Samoc, Marek; Tian, Xiaohe; Zhang, Qiong; Luo, Yuhui; Wang, Daqi; Shi, Pengfei; New Journal of Chemistry 45 (2021) 4994–5001; doi:10.1039/D0NJ05219A

data_7060419
_publ_section_title
;
 Self-assembled heterometallic complexes showing enhanced two-photon
 absorption and their distribution in living cells
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4994
_journal_page_last               5001
_journal_paper_doi               10.1039/D0NJ05219A
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety
'C50 H36 N10  Pt Ru, 4(F6 P).[+3(C4 H10 O) +2(H2 O)]'
_chemical_formula_sum            'C62 H70 F24 N10 O5 P4 Pt Ru'
_chemical_formula_weight         1911.32
_chemical_name_common            RuPt
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-01-22 deposited with the CCDC.	2021-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.21(2)
_cell_length_b                   59.04(4)
_cell_length_c                   8.653(7)
_cell_measurement_reflns_used    2562
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.257
_cell_measurement_theta_min      2.388
_cell_volume                     14412(18)
_computing_cell_refinement       'SMART(Bruker, 2000)'
_computing_data_collection       'SMART(Bruker, 2000)'
_computing_data_reduction        'SMART(Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL, DIAMOND 3.0'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2189
_diffrn_reflns_av_unetI/netI     0.2701
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       70
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            71293
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.019
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_min         2.571
_exptl_absorpt_coefficient_mu    2.355
_exptl_absorpt_correction_T_max  0.9115
_exptl_absorpt_correction_T_min  0.6247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7600
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     850
_refine_ls_number_reflns         12790
_refine_ls_number_restraints     707
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.2298
_refine_ls_R_factor_gt           0.0882
_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^)+(0.0032P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1332
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3729
_reflns_number_total             12790
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj05219a2.cif
_cod_data_source_block           190413a_sq
_cod_depositor_comments
'Adding full bibliography for 7060417--7060420.cif.'
_cod_database_code               7060419
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.625
_shelx_estimated_absorpt_t_max   0.912
_shelx_res_checksum              11786
_shelx_hkl_checksum              22746
_shelx_fab_checksum              2565