A decanuclear [DyZn] cluster: a {Zn} rectangle surrounding an octahedral {Dy} single molecule magnet.
Stavgianoudaki, Nikoleta; Siczek, Milosz; Lis, Tadeusz; Lorusso, Giulia; Evangelisti, Marco; Milios, Constantinos J.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 3566–3570; doi:10.1039/c9dt00440h

data_7049045
_publ_section_title
;
 A decanuclear [DyZn] cluster: a {Zn} rectangle surrounding an octahedral
 {Dy} single molecule magnet.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3566
_journal_page_last               3570
_journal_paper_doi               10.1039/c9dt00440h
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C79 H96 Dy6 N4 O36 Zn4, 4(C H4 O)'
_chemical_formula_sum            'C83 H112 Dy6 N4 O40 Zn4'
_chemical_formula_weight         3042.24
_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   mixed
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2019-02-13 deposited with the CCDC.    2019-02-18 downloaded from the CCDC.
;
_cell_angle_alpha                80.22(2)
_cell_angle_beta                 69.83(2)
_cell_angle_gamma                77.36(2)
_cell_formula_units_Z            1
_cell_length_a                   13.591(3)
_cell_length_b                   13.807(3)
_cell_length_c                   14.560(3)
_cell_measurement_reflns_used    11517
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      31
_cell_measurement_theta_min      2.8
_cell_volume                     2489.2(10)
_computing_cell_refinement       'CrysAlisRED (Agilent)'
_computing_data_collection       'CrysAlisCCD (Agilent)'
_computing_data_reduction        'CrysAlisRED (Agilent)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS (Sheldrick, 2013)'
_diffrn_ambient_temperature      80(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device_type  'Xcalibur R with Ruby CCD detector'
_diffrn_measurement_method       /w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0586
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.907
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            37200
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         30.709
_diffrn_reflns_theta_min         2.890
_exptl_absorpt_coefficient_mu    5.473
_exptl_absorpt_correction_T_max  0.775
_exptl_absorpt_correction_T_min  0.483
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    2.030
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1474
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.693
_refine_diff_density_min         -0.990
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         14033
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0284P)^2^+1.0013P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0662
_refine_ls_wR_factor_ref         0.0735
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10607
_reflns_number_total             14033
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00440h2.cif
_cod_data_source_block           ns6002a
_cod_depositor_comments          'Adding full bibliography for 7049045.cif.'
_cod_database_code               7049045
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.393
_shelx_estimated_absorpt_t_max   0.771
_shelx_res_checksum              50386