Novel lanthanide(iii)/gallium(iii) metallacrowns with appended visible-absorbing organic sensitizers for molecular near-infrared imaging of living cells.
Lathion, Timothée; Bourseguin, Julie; Eliseeva, Svetlana V.; Zeller, Matthias; Petoud, Stéphane; Pecoraro, Vincent L.; Chemical science 16 (2025) 12623–12634; doi:10.1039/d5sc01320h

data_1574861
_publ_section_title
;
 Novel lanthanide(iii)/gallium(iii) metallacrowns with appended
 visible-absorbing organic sensitizers for molecular near-infrared imaging
 of living cells.
;
_journal_issue                   27
_journal_name_full               'Chemical science'
_journal_page_first              12623
_journal_page_last               12634
_journal_paper_doi               10.1039/d5sc01320h
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety
'C107 H71 N13 O56 Ga8 Nd2, 3.218(C3 H7 N O), 1.869(H2 O)'
_chemical_formula_sum            'C116.654 H97.264 Ga8 N16.218 Nd2 O61.087'
_chemical_formula_weight         3549.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-12-20 deposited with the CCDC.	2025-05-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 127.581(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   25.4801(15)
_cell_length_b                   23.6113(15)
_cell_length_c                   20.8659(15)
_cell_measurement_reflns_used    9840
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.5143
_cell_measurement_theta_min      2.1900
_cell_volume                     9948.4(12)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2020)'
_computing_data_collection       'Apex4 v2022.1-1 (Bruker, 2022)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2020)'
_computing_structure_refinement
;  
SHELXL-2018/3 (Sheldrick, 2015a, 2018), 
SHELXLE Rev1385 (H\"ubschle et al., 2011)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015b)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_detector_type
'PhotonII charge-integrating pixel array (CPAD)'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three circle diffractometer'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            52127
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.562
_diffrn_reflns_theta_min         2.017
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_exptl_absorpt_coefficient_mu    1.647
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_description       wedge
_exptl_crystal_F_000             3535
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.220
_refine_diff_density_max         1.358
_refine_diff_density_min         -1.544
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1017
_refine_ls_number_reflns         15485
_refine_ls_number_restraints     4610
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0636
_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^)+(0.1210P)^2^+21.0918P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1821
_refine_ls_wR_factor_ref         0.1958
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12656
_reflns_number_total             15485
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc01320h2.cif
_cod_data_source_block           tl160_0m_sq
_cod_depositor_comments          'Adding full bibliography for 1574861.cif.'
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               1574861
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.545
_shelx_estimated_absorpt_t_max   0.713
_shelx_res_checksum              51538
_shelx_fab_checksum              49906