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_7119879
_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
'C68 H134 Cu6 Gd12 N46 O76, C64 H120 Cu6 Gd12 N42 O82'
_chemical_formula_sum            'C132 H254 Cu12 Gd24 N88 O158'
_chemical_formula_weight         10138.70
_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   geom
_audit_creation_date             '08 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                79.752(4)
_cell_angle_beta                 84.836(3)
_cell_angle_gamma                74.865(3)
_cell_formula_units_Z            1
_cell_length_a                   18.3651(14)
_cell_length_b                   19.1074(14)
_cell_length_c                   27.704(2)
_cell_measurement_reflns_used    9740
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.22
_cell_measurement_theta_min      2.25
_cell_volume                     9225.0(12)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker X8 Kappa CCD APEX II'
_diffrn_measurement_method       'omega/phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            223834
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.690
_exptl_absorpt_coefficient_mu    5.007
_exptl_absorpt_correction_T_max  0.819
_exptl_absorpt_correction_T_min  0.223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS (Sheldrick, 1997)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.825
_exptl_crystal_description       needle
_exptl_crystal_F_000             4810
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_refine_diff_density_max         3.204
_refine_diff_density_min         -1.277
_refine_diff_density_rms         0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.825
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1848
_refine_ls_number_reflns         37495
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      0.826
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0543
_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^)+(0.0504P)^2^+331.9969P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1334
_reflns_Friedel_coverage         0.000
_reflns_number_gt                28187
_reflns_number_total             37495
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc01382e2.cif
_cod_data_source_block           da2129sq
_cod_depositor_comments
'Adding full bibliography for 7119878--7119880.cif.'
_cod_original_cell_volume        9225.1(12)
_cod_database_code               7119879
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.315
_shelx_estimated_absorpt_t_max   0.825
_shelx_res_checksum              38926
_shelx_fab_checksum              7223