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_7704495
_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
'C64 H116 Co4 Dy3 N2 O32, C22 H44 Dy O10, 4(C H4 O)'
_chemical_formula_sum            'C90 H176 Co4 Dy4 N2 O46'
_chemical_formula_weight         2908.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 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                 119.834(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.2860(11)
_cell_length_b                   12.0279(7)
_cell_length_c                   29.6486(14)
_cell_measurement_reflns_used    69364
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.037
_cell_measurement_theta_min      1.584
_cell_volume                     5966.1(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINTT'
_computing_molecular_graphics    Diamond
_computing_publication_material
'SHELXL-2014/7 (Sheldrick, 2014), PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0977
_diffrn_reflns_av_unetI/netI     0.0683
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_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       31
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            69364
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.037
_diffrn_reflns_theta_max         25.037
_diffrn_reflns_theta_min         1.584
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.095
_exptl_absorpt_correction_T_max  0.506
_exptl_absorpt_correction_T_min  0.414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1995)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2940
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         3.778
_refine_diff_density_min         -2.872
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         10479
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0609P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1248
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7559
_reflns_number_total             10479
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01728k2.cif
_cod_data_source_block           Complex2
_cod_depositor_comments
'Adding full bibliography for 7704495--7704497.cif.'
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               7704495
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              93242