Solvent-induced structural transformation from heptanuclear to decanuclear [Co-Ln] coordination clusters: trapping of unique counteranion and understanding of aggregation pathways.
Basak, Dipmalya; Martí, Emma Regincós; Murrie, Mark; Nemec, Ivan; Ray, Debashis; Dalton transactions (Cambridge, England : 2003) 50 (2021) 9574–9588; doi:10.1039/d1dt01278a

data_7707711
_publ_section_title
;
 Solvent-induced structural transformation from heptanuclear to
 decanuclear [Co-Ln] coordination clusters: trapping of unique
 counteranion and understanding of aggregation pathways.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9574
_journal_page_last               9588
_journal_paper_doi               10.1039/d1dt01278a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety
'C60 H108 Co4 N2 O30 Tb3, C22 H44 O10 Tb, 2(C H4 O), 2(H2O)'
_chemical_formula_sum            'C84 H164 Co4 N2 O44 Tb4'
_chemical_formula_weight         2777.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-02-07 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 0.997
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_diffrn_reflns_theta_max         25.075
_diffrn_reflns_theta_min         2.820
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_description       Block
_exptl_crystal_F_000             2804
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_refine_diff_density_max         1.779
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         10874
_refine_ls_number_restraints     86
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0502
_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^)+(0.0614P)^2^+28.6616P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1510
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8043
_reflns_number_total             10874
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01278a2.cif
_cod_data_source_block           Complex1
_cod_depositor_comments
'Adding full bibliography for 7707708--7707712.cif.'
_cod_original_cell_volume        6134.2(5)
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               7707711
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_shelx_res_checksum              86456
_shelx_hkl_checksum              70621