The miracle of self-assembly: a journey of the {Ln<sub>6</sub>F<sub>8</sub>} core in the world of lanthanides.
Boltkov, Evgeny D.; Buzoverov, Mikhail E.; Lermontova, Elmira Kh; Belousov, Yury A.; Steshenko, Dmitry A.; Gontcharenko, Victoria E.; Glazunova, Tatyana Yu; Dalton transactions (Cambridge, England : 2003) 54 (2025) 12503–12515; doi:10.1039/d5dt01105a

data_7719227
_publ_section_title
;
 The miracle of self-assembly: a journey of the
 {Ln<sub>6</sub>F<sub>8</sub>} core in the world of lanthanides.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12503
_journal_page_last               12515
_journal_paper_doi               10.1039/d5dt01105a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         '2(C28 H10 F50 Na2 O32 Pr6), C2 H F3 O2'
_chemical_formula_sum            'C58 H21 F103 Na4 O66 Pr12'
_chemical_formula_weight         5513.63
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-06-16 deposited with the CCDC.	2025-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.340(2)
_cell_angle_beta                 100.653(2)
_cell_angle_gamma                98.873(2)
_cell_formula_units_Z            1
_cell_length_a                   12.5703(7)
_cell_length_b                   17.1307(9)
_cell_length_c                   17.3098(11)
_cell_measurement_reflns_used    9753
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.40
_cell_volume                     3617.1(4)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            35686
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_min         1.863
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.186
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5785
_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            green
_exptl_crystal_density_diffrn    2.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallalepiped
_exptl_crystal_F_000             2576
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         1.760
_refine_diff_density_min         -1.626
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       0.00038(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1119
_refine_ls_number_reflns         14957
_refine_ls_number_restraints     603
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0358
_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^)+(0.0261P)^2^+33.8053P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0826
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14135
_reflns_number_total             14957
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01105a2.cif
_cod_data_source_block           prp
_cod_depositor_comments
'Adding full bibliography for 7719222--7719228.cif.'
_cod_database_code               7719227
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.421
_shelx_estimated_absorpt_t_max   0.520
_shelx_res_checksum              48841
_shelx_hkl_checksum              40496