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_7707708
_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 Ho3 N2 O30, C22 H44 Ho O10, 2(C H4 O), 2(H2O)'
_chemical_formula_sum            'C84 H164 Co4 Ho4 N2 O44'
_chemical_formula_weight         2801.58
_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
_cell_angle_beta                 107.465(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.075(3)
_cell_length_b                   12.3733(18)
_cell_length_c                   27.043(4)
_cell_measurement_reflns_used    94615
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.141
_cell_measurement_theta_min      2.239
_cell_volume                     6088.5(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0743
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            94615
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.141
_diffrn_reflns_theta_max         25.141
_diffrn_reflns_theta_min         2.239
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.172
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_description       Block
_exptl_crystal_F_000             2812
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   0.498
_exptl_transmission_factor_min   0.457
_refine_diff_density_max         1.601
_refine_diff_density_min         -1.826
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     675
_refine_ls_number_reflns         10806
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0509
_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^)+(0.0543P)^2^+45.9838P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1438
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8719
_reflns_number_total             10806
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01278a2.cif
_cod_data_source_block           Complex3
_cod_depositor_comments
'Adding full bibliography for 7707708--7707712.cif.'
_cod_original_cell_volume        6088.4(16)
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               7707708
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              56867
_shelx_hkl_checksum              71703