An octanuclear {Cu(II)4Dy(III)4} coordination cluster showing single molecule magnet behaviour from field accessible states.
Kühne, Irina A; Magnani, Nicola; Mereacre, Valeriu; Wernsdorfer, Wolfgang; Anson, Christopher E.; Powell, Annie K.; Chemical communications (Cambridge, England) 50 (2014) 1882–1885; doi:10.1039/c3cc46458j

data_7125601
_publ_section_title
;
 An octanuclear {Cu(II)4Dy(III)4} coordination cluster showing single
 molecule magnet behaviour from field accessible states.
;
_journal_issue                   15
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1882
_journal_page_last               1885
_journal_paper_doi               10.1039/c3cc46458j
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C66 H68 Cu4 Dy4 N12 O40, 6(C H4 O)'
_chemical_formula_sum            'C72 H92 Cu4 Dy4 N12 O46'
_chemical_formula_weight         2765.73
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.7894(10)
_cell_length_b                   14.3443(8)
_cell_length_c                   25.9290(11)
_cell_measurement_reflns_used    53887
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.87
_cell_measurement_theta_min      1.57
_cell_volume                     9220.0(7)
_computing_cell_refinement       'X-Area 1.38 (Stoe & Cie GmbH, 2006)'
_computing_data_collection       'WinXpose 1.6.8 (Stoe & Cie GmbH, 2004)'
_computing_data_reduction        'X-Area 1.38 (Stoe & Cie GmbH, 2006)'
_computing_molecular_graphics    'Diamond 2.1 (Crystal Impact, 1998)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 6.667
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       'area detector, \w-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0748
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            63679
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         26.367
_diffrn_reflns_theta_min         1.571
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.205
_exptl_absorpt_correction_T_max  0.429
_exptl_absorpt_correction_T_min  0.286
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_exptl_absorpt_process_details
;
XPREP in SHELXTL 6.14 (BrukerAXS Inc., 2003)
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.992
_exptl_crystal_description       block
_exptl_crystal_F_000             5424
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.811
_refine_diff_density_min         -2.985
_refine_diff_density_rms         0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         9387
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0566
_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^)+(0.1080P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1363
_refine_ls_wR_factor_ref         0.1428
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7502
_reflns_number_total             9387
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3cc46458j.txt
_cod_data_source_block           ik863a
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '__diffrn_reflns_number' was replaced with
'_diffrn_reflns_number'.

Automatic conversion script
Id: cif_correct_tags 6909 2019-04-08 15:41:33Z antanas 
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_cod_database_code               7125601
_shelx_estimated_absorpt_t_min   0.259
_shelx_estimated_absorpt_t_max   0.419
_shelxl_version_number           2013-2
_shelx_res_checksum              17561
_shelx_hkl_checksum              29050