Dodecanuclear 3d/4f-metal clusters with a 'Star of David' topology: single-molecule magnetism and magnetocaloric properties.
Alexandropoulos, Dimitris I.; Cunha-Silva, Luís; Lorusso, Giulia; Evangelisti, Marco; Tang, Jinkui; Stamatatos, Theocharis C.; Chemical communications (Cambridge, England) 52 (2016) 1693–1696; doi:10.1039/c5cc09385f

data_7118554
_publ_section_title
;
 Dodecanuclear 3d/4f-metal clusters with a 'Star of David' topology:
 single-molecule magnetism and magnetocaloric properties.
;
_journal_issue                   8
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1693
_journal_page_last               1696
_journal_paper_doi               10.1039/c5cc09385f
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C144 H112 Gd6 N18 Ni6 O44'
_chemical_formula_sum            'C144 H112 Gd6 N18 Ni6 O44'
_chemical_formula_weight         4094.27
_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
_space_group_name_H-M_alt        'C m c e'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             '23 November 2015'
_audit_creation_method           'SHELXL-2014/7 and enCIFer'
_audit_update_record
;
2015-11-23 deposited with the CCDC.
2015-11-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   35.3299(16)
_cell_length_b                   22.8072(10)
_cell_length_c                   22.7035(10)
_cell_measurement_reflns_used    9995
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.97
_cell_measurement_theta_min      2.31
_cell_volume                     18293.9(14)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0584
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            50796
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         3.684
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.815
_exptl_absorpt_correction_T_max  0.734
_exptl_absorpt_correction_T_min  0.629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
'SADABS V2012/1 (Bruker AXS Inc.)' 
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_description       block
_exptl_crystal_F_000             8024
_exptl_crystal_size_max          0.300
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_exptl_crystal_size_min          0.110
_refine_diff_density_max         2.387
_refine_diff_density_min         -1.095
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         8189
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0575
_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^)+(0.1089P)^2^+159.3171P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1531
_refine_ls_wR_factor_ref         0.1992
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5393
_reflns_number_total             8189
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc09385f2.cif
_cod_data_source_block           ni6gd6sq
_cod_database_code               7118554
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.486
_shelx_estimated_absorpt_t_max   0.747
_shelx_res_checksum              84055
_shelx_hkl_checksum              78526
_shelx_fab_checksum              99329