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_7119880
_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 Dy12 N44 O74, 2(OH)'
_chemical_formula_sum            'C54 H112 Cu6 Dy12 N44 O76'
_chemical_formula_weight         4925.11
_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                 105.360(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_length_b                   22.949(3)
_cell_length_c                   28.154(4)
_cell_measurement_reflns_used    9564
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.31
_cell_measurement_theta_min      2.84
_cell_volume                     11512(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(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  0.0582
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       21
_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            277344
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.028
_diffrn_reflns_theta_max         25.028
_diffrn_reflns_theta_min         3.679
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.446
_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    1.421
_exptl_crystal_description       block
_exptl_crystal_F_000             4636
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_refine_diff_density_max         3.145
_refine_diff_density_min         -0.984
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     871
_refine_ls_number_reflns         20257
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.673
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0807P)^2^+501.7380P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1252
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17652
_reflns_number_total             20257
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc01382e2.cif
_cod_data_source_block           da2427sq
_cod_depositor_comments
'Adding full bibliography for 7119878--7119880.cif.'
_cod_database_code               7119880
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.502
_shelx_estimated_absorpt_t_max   0.878
_shelx_res_checksum              92970
_shelx_fab_checksum              50803