Further synthetic investigation of the general lanthanoid(iii) [Ln(iii)]/copper(ii)/pyridine-2,6-dimethanol/carboxylate reaction system: {CuLn} coordination clusters (Ln = Dy, Tb, Ho) and their yttrium(iii) analogue.
Dermitzaki, Despina; Raptopoulou, Catherine P.; Psycharis, Vassilis; Escuer, Albert; Perlepes, Spyros P.; Mayans, Julia; Stamatatos, Theocharis C.; Dalton transactions (Cambridge, England : 2003) 50 (2021) 240–251; doi:10.1039/d0dt03582c

data_7705813
_publ_section_title
;
 Further synthetic investigation of the general lanthanoid(iii)
 [Ln(iii)]/copper(ii)/pyridine-2,6-dimethanol/carboxylate reaction system:
 {CuLn} coordination clusters (Ln = Dy, Tb, Ho) and their yttrium(iii)
 analogue.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              240
_journal_page_last               251
_journal_paper_doi               10.1039/d0dt03582c
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C55.5 H88 Cu5 Dy4 N12 O33.5'
_chemical_formula_weight         2427.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-I 2y'
_space_group_name_H-M_alt        'I 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2020-11-18 deposited with the CCDC.	2020-11-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.374(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.1964(4)
_cell_length_b                   18.9068(6)
_cell_length_c                   18.3821(6)
_cell_measurement_reflns_used    23048
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      3.10
_cell_volume                     4537.5(2)
_computing_cell_refinement       'CrystalClear, Rigaku MSC, 2005'
_computing_data_collection       'CrystalClear, Rigaku MSC, 2005'
_computing_data_reduction        'CrystalClear, Rigaku MSC, 2005'
_computing_molecular_graphics    'Diamond ver.3.1'
_computing_publication_material  'publCIF J.Appl.Cryst. 2010, 43, 920'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IPDS'
_diffrn_measurement_method       '\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28462
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_min         3.104
_exptl_absorpt_coefficient_mu    4.475
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.6235
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'CrystalClear, Rigaku MSC, 2005'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2364
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.284
_refine_diff_density_min         -1.529
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         5094
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0448P)^2^+28.4514P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.0953
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4422
_reflns_number_total             5094
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03582c2.cif
_cod_data_source_block           COMPOUND1
_cod_depositor_comments
'Adding full bibliography for 7705813--7705815.cif.'
_cod_original_sg_symbol_H-M      'I 2/m'
_cod_original_formula_sum        'C55.50 H88 Cu5 Dy4 N12 O33.50'
_cod_database_code               7705813
_shelxl_version_number           2014/6
_shelx_res_checksum              97842
_shelx_fab_checksum              72219