An Undecanuclear Ferrimagnetic Cu9Dy2 Single Molecule Magnet Achieved through Ligand Fine-Tuning.
Kühne, Irina A; Kostakis, George E.; Anson, Christopher E.; Powell, Annie K.; Inorganic chemistry 55 (2016) 4072–4074; doi:10.1021/acs.inorgchem.6b00490

data_4347699
_publ_section_title
;
 An Undecanuclear Ferrimagnetic Cu9Dy2 Single Molecule Magnet Achieved
 through Ligand Fine-Tuning.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4072
_journal_page_last               4074
_journal_paper_doi               10.1021/acs.inorgchem.6b00490
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety
'C81.5 H118.76 Br4.24 Cu9 Gd2 N8 O38, 6.5(C H4 O)'
_chemical_formula_sum            'C88 H144.76 Br4.24 Cu9 Gd2 N8 O44.5'
_chemical_formula_weight         3252.05
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     'dual-space direct methods'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                110.153(2)
_cell_angle_beta                 99.826(2)
_cell_angle_gamma                98.254(2)
_cell_formula_units_Z            1
_cell_length_a                   12.6232(3)
_cell_length_b                   13.5258(3)
_cell_length_c                   19.1849(4)
_cell_measurement_reflns_used    23231
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      2.38
_cell_volume                     2956.56(13)
_computing_cell_refinement
;
CrysAlisPro 1.171.37.34 (Agilent Technologies, 2014)
;
_computing_data_collection
;
CrysAlisPro 1.171.37.34 (Agilent Technologies, 2014)
;
_computing_data_reduction
;
CrysAlisPro 1.171.37.34 (Agilent Technologies, 2014)
;
_computing_molecular_graphics    'Diamond 2.1 (Crystal Impact, 1998)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 8.0534
_diffrn_detector_type            'Eos CCD'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle kappa-geometry diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            73431
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_min         2.076
_diffrn_source                   'SuperNova (Mo) Microfocus Source'
_exptl_absorpt_coefficient_mu    4.205
_exptl_absorpt_correction_T_max  0.786
_exptl_absorpt_correction_T_min  0.568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.37.34 (Agilent Technologies, 2014)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    1.826
_exptl_crystal_description       block
_exptl_crystal_F_000             1622
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.888
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     732
_refine_ls_number_reflns         12994
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0418
_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^)+(0.0309P)^2^+14.3796P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.0995
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10720
_reflns_number_total             12994
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b00490_si_003.cif
_cod_data_source_block           IK2086
_cod_original_cell_volume        2956.56(12)
_cod_database_code               4347699
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.535
_shelx_estimated_absorpt_t_max   0.786
_shelx_res_checksum              87052
_shelx_hkl_checksum              13620