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_7060417
_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         'C40 H32 N10 O8 Zn'
_chemical_formula_sum            'C40 H32 N10 O8 Zn'
_chemical_formula_weight         846.12
_chemical_name_common            tpyZn
_space_group_crystal_system      tetragonal
_space_group_IT_number           78
_space_group_name_Hall           'P 4cw'
_space_group_name_H-M_alt        'P 43'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_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            4
_cell_length_a                   9.125(2)
_cell_length_b                   9.125(2)
_cell_length_c                   44.906(12)
_cell_measurement_reflns_used    8346
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.678
_cell_measurement_theta_min      2.272
_cell_volume                     3739.1(15)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_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  0.0307
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            22742
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.705
_diffrn_reflns_theta_min         1.814
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.727
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.755
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details
;
 Flack x determined using 3214 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.010(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         8559
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0510P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.0906
_reflns_Friedel_coverage         0.965
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                7635
_reflns_number_total             8559
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj05219a2.cif
_cod_data_source_block           spf_6_0m
_cod_depositor_comments
'Adding full bibliography for 7060417--7060420.cif.'
_cod_original_cell_volume        3739(2)
_cod_database_code               7060417
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              5302
_shelx_hkl_checksum              70646