Heterometallic Cu/Ln cluster chemistry: ferromagnetically-coupled {Cu<sub>4</sub>Ln<sub>2</sub>} complexes exhibiting single-molecule magnetism and magnetocaloric properties.
Alexandropoulos, Dimitris I.; Cunha-Silva, Luis; Tang, Jinkui; Stamatatos, Theocharis C.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 11934–11941; doi:10.1039/c8dt01780h

data_7047030
_publ_section_title
;
 Heterometallic Cu/Ln cluster chemistry: ferromagnetically-coupled
 {Cu<sub>4</sub>Ln<sub>2</sub>} complexes exhibiting single-molecule
 magnetism and magnetocaloric properties.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11934
_journal_page_last               11941
_journal_paper_doi               10.1039/c8dt01780h
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C30 H30 Cu4 N16 O30 Tb2, 2(C2 H3 N)'
_chemical_formula_sum            'C34 H36 Cu4 N18 O30 Tb2'
_chemical_formula_weight         1748.81
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             '2 May 2018'
_audit_creation_method           'SHELXL-2014/7 and enCIFer'
_audit_update_record
;
2018-05-02 deposited with the CCDC.
2018-07-10 downloaded from the CCDC.
;
_cell_angle_alpha                83.506(4)
_cell_angle_beta                 76.451(3)
_cell_angle_gamma                81.305(4)
_cell_formula_units_Z            1
_cell_length_a                   11.4754(10)
_cell_length_b                   11.8979(11)
_cell_length_c                   12.1378(10)
_cell_measurement_reflns_used    8256
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.874
_cell_measurement_theta_min      2.842
_cell_volume                     1587.4(2)
_computing_cell_refinement       'SAINT (Bruker AXS Inc., 2012)'
_computing_data_collection       'APEX2 (Bruker AXS Inc., 2012)'
_computing_data_reduction        'SAINT (Bruker AXS Inc., 2012)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker X8 Kappa CCD APEX II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            27472
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.684
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.607
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
'SADABS V2012/1 (Bruker AXS Inc.)' 
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.829
_exptl_crystal_description       plate
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.012
_refine_diff_density_min         -2.653
_refine_diff_density_rms         0.229
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         6455
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0646
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0316P)^2^+38.0905P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1349
_refine_ls_wR_factor_ref         0.1378
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5851
_reflns_number_total             6455
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01780h2.cif
_cod_data_source_block           da3077_sq(Cu4Tb2)
_cod_depositor_comments
'Adding full bibliography for 7047029--7047031.cif.'
_cod_database_code               7047030
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.840
_shelx_estimated_absorpt_t_max   0.931
_shelx_res_checksum              74490
_shelx_fab_checksum              3308