From tetranuclear to pentanuclear [Co-Ln] (Ln = Gd, Tb, Dy, Ho) complexes across the lanthanide series: effect of varying sequence of ligand addition.
Basak, Dipmalya; Smythe, Lucy; Herchel, Radovan; Murrie, Mark; Nemec, Ivan; Ray, Debashis; Dalton transactions (Cambridge, England : 2003) 50 (2021) 11861–11877; doi:10.1039/d1dt02038b

data_7707866
_publ_section_title
;
 From tetranuclear to pentanuclear [Co-Ln] (Ln = Gd, Tb, Dy, Ho) complexes
 across the lanthanide series: effect of varying sequence of ligand
 addition.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11861
_journal_page_last               11877
_journal_paper_doi               10.1039/d1dt02038b
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C52 H88 Co2 Gd2 N4 O20, 2(C H4 O), 10(H2 O)'
_chemical_formula_sum            'C54 H116 Co2 Gd2 N4 O32'
_chemical_formula_weight         1765.87
_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-2014/7
_audit_update_record
;
2021-06-15 deposited with the CCDC.	2021-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                105.21(3)
_cell_angle_beta                 99.60(2)
_cell_angle_gamma                102.95(4)
_cell_formula_units_Z            1
_cell_length_a                   9.208(5)
_cell_length_b                   13.808(10)
_cell_length_c                   15.878(9)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.104
_cell_measurement_theta_min      1.369
_cell_volume                     1843(2)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0450
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
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_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21440
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.104
_diffrn_reflns_theta_max         25.104
_diffrn_reflns_theta_min         1.369
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.302
_exptl_absorpt_correction_T_max  0.708
_exptl_absorpt_correction_T_min  0.637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_description       Block
_exptl_crystal_F_000             906
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.538
_refine_diff_density_min         -0.910
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         6429
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0376
_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^)+(0.0406P)^2^+6.8228P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0922
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5689
_reflns_number_total             6429
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02038b2.cif
_cod_data_source_block           Complex1
_cod_depositor_comments
'Adding full bibliography for 7707862--7707866.cif.'
_cod_database_code               7707866
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              72401
_shelx_hkl_checksum              24549