Synthetic diversity and change in nuclearity in [Co-Dy] coordination aggregates: bridge removal, solvent induced structural reorganization and AC susceptibility measurements.
Basak, Dipmalya; van Leusen, Jan; Gupta, Tulika; Kögerler, Paul; Ray, Debashis; Dalton transactions (Cambridge, England : 2003) 49 (2020) 7576–7591; doi:10.1039/d0dt01728k

data_7704496
_publ_section_title
;
 Synthetic diversity and change in nuclearity in [Co-Dy] coordination
 aggregates: bridge removal, solvent induced structural reorganization and
 AC susceptibility measurements.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7576
_journal_page_last               7591
_journal_paper_doi               10.1039/d0dt01728k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety
'C60 H108 Co4 Dy3 N2 O30, C22 H44 Dy O10, 4(O)'
_chemical_formula_sum            'C82 H160 Co4 Dy4 N2 O44'
_chemical_formula_weight         2763.78
_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
;
2020-03-31 deposited with the CCDC.	2020-05-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.951(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.8939(15)
_cell_length_b                   12.3083(11)
_cell_length_c                   27.250(2)
_cell_measurement_reflns_used    43369
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.141
_cell_measurement_theta_min      2.755
_cell_volume                     6028.6(9)
_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 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0645
_diffrn_reflns_av_unetI/netI     0.0616
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            43369
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.141
_diffrn_reflns_theta_max         25.141
_diffrn_reflns_theta_min         2.755
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.057
_exptl_absorpt_correction_T_max  0.543
_exptl_absorpt_correction_T_min  0.470
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_description       Block
_exptl_crystal_F_000             2764
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.918
_refine_diff_density_min         -2.919
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         10646
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.0672
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0506P)^2^+86.7969P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1601
_refine_ls_wR_factor_ref         0.1773
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7736
_reflns_number_total             10802
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01728k2.cif
_cod_data_source_block           Complex1
_cod_depositor_comments
'Adding full bibliography for 7704495--7704497.cif.'
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               7704496
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              29677