A family of 'windmill'-like {Cu6Ln12} complexes exhibiting single-molecule magnetism behavior and large magnetic entropy changes.
Alexandropoulos, Dimitris I.; Poole, Katye M.; Cunha-Silva, Luis; Ahmad Sheikh, Javeed; Wernsdorfer, Wolfgang; Christou, George; Stamatatos, Theocharis C.; Chemical communications (Cambridge, England) 53 (2017) 4266–4269; doi:10.1039/c7cc01382e

data_7119878
_publ_section_title
;
 A family of 'windmill'-like {Cu6Ln12} complexes exhibiting
 single-molecule magnetism behavior and large magnetic entropy changes.
;
_journal_issue                   30
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4266
_journal_page_last               4269
_journal_paper_doi               10.1039/c7cc01382e
_journal_volume                  53
_journal_year                    2017
_chemical_formula_moiety         'C54 H110 Cu6 N44 O74 Tb12, 2(OH)'
_chemical_formula_sum            'C54 H112 Cu6 N44 O76 Tb12'
_chemical_formula_weight         4882.15
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             '09 February 2017'
_audit_creation_method           'SHELXL-2014/7 and enCIFer'
_audit_update_record
;
2017-02-09 deposited with the CCDC.
2017-03-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.363(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.4892(17)
_cell_length_b                   23.007(2)
_cell_length_c                   28.190(3)
_cell_measurement_reflns_used    7461
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.78
_cell_measurement_theta_min      3.82
_cell_volume                     11563.0(19)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0619
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            164413
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.028
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         3.676
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.219
_exptl_absorpt_correction_T_max  0.629
_exptl_absorpt_correction_T_min  0.360
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
'SADABS V2012/1 (Bruker AXS Inc.)' 
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_description       block
_exptl_crystal_F_000             4612
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_refine_diff_density_max         3.306
_refine_diff_density_min         -2.001
_refine_diff_density_rms         0.277
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.777
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     871
_refine_ls_number_reflns         20204
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.777
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0736
_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^)+(0.0725P)^2^+1073.5249P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1714
_refine_ls_wR_factor_ref         0.1913
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16215
_reflns_number_total             20204
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc01382e2.cif
_cod_data_source_block           da2360a_sq
_cod_depositor_comments
'Adding full bibliography for 7119878--7119880.cif.'
_cod_database_code               7119878
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.431
_shelx_estimated_absorpt_t_max   0.654
_shelx_res_checksum              42241
_shelx_fab_checksum              62208