“Switching on” the single-molecule magnet properties within a series of dinuclear cobalt(III)-dysprosium(III) 2-pyridyloximate complexes
Perlepes, Spyros P.; Polyzou, Christina D.; Koumousi, Evangelia S.; Lada, Zoi G.; Raptopoulou, Catherine P.; Psycharis, Vassilis; Rouzieres, Mathieu; Tsipis, Athanassios C.; Mathoniere, Corine; Clerac, Rodolphe; Dalton Trans.  (2017) –; doi:10.1039/C7DT02717F

data_7044352
_publ_section_title
;
 &#x201C;Switching on&#x201D; the single-molecule magnet properties within
 a series of dinuclear cobalt(III)-dysprosium(III) 2-pyridyloximate
 complexes
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02717F
_journal_year                    2017
_chemical_formula_sum            'C18 H15 Co Dy N9 O12'
_chemical_formula_weight         770.82
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2016-10-19 deposited with the CCDC.
2017-09-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   14.1257(3)
_cell_length_b                   14.1257(3)
_cell_length_c                   20.6905(4)
_cell_measurement_reflns_used    9611
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      71.23
_cell_measurement_theta_min      7.55
_cell_volume                     3575.37(13)
_computing_cell_refinement       'CrystalClear, Rigaku MSC, 2005'
_computing_data_collection       'CrystalClear, Rigaku MSC, 2005'
_computing_data_reduction        'CrystalClear, Rigaku MSC, 2005'
_computing_molecular_graphics    'Diamond ver.3.1'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IPDS'
_diffrn_measurement_method       '\q scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0754
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_Laue_measured_fraction_full 0.941
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10087
_diffrn_reflns_point_group_measured_fraction_full 0.941
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         64.995
_diffrn_reflns_theta_min         7.552
_exptl_absorpt_coefficient_mu    22.812
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.289
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrystalClear, Rigaku MSC, 2005'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.148
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2250
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.410
_refine_diff_density_min         -1.441
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         1348
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0465P)^2^+15.5519P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0880
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1283
_reflns_number_total             1348
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02717f2.cif
_cod_data_source_block           shelxl_CCDC2
_cod_original_cell_volume        3575.37(17)
_cod_database_code               7044352
_shelxl_version_number           2014/6
_shelx_res_checksum              207