“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_7044351
_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            'C36 H27 Co Dy N9 O12'
_chemical_formula_weight         999.09
_space_group_crystal_system      trigonal
_space_group_IT_number           161
_space_group_name_Hall           'R 3 -2"c'
_space_group_name_H-M_alt        'R 3 c :H'
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :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                   11.2364(2)
_cell_length_b                   11.2364(2)
_cell_length_c                   55.6273(10)
_cell_measurement_reflns_used    31250
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      71.96
_cell_measurement_theta_min      7.16
_cell_volume                     6082.37(19)
_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 0.929
_diffrn_measured_fraction_theta_max 0.994
_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  0.0801
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_Laue_measured_fraction_full 0.929
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -65
_diffrn_reflns_number            30781
_diffrn_reflns_point_group_measured_fraction_full 0.901
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         64.916
_diffrn_reflns_theta_min         7.831
_exptl_absorpt_coefficient_mu    13.570
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.167
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrystalClear, Rigaku MSC, 2005'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2970
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.983
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details
;
 Flack x determined using 989 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.005(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2228
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0806P)^2^+4.3217P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1145
_reflns_Friedel_coverage         0.934
_reflns_Friedel_fraction_full    0.872
_reflns_Friedel_fraction_max     0.933
_reflns_number_gt                2145
_reflns_number_total             2228
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02717f2.cif
_cod_data_source_block           shelxl_CCDC1
_cod_original_cell_volume        6082.4(2)
_cod_database_code               7044351
_shelxl_version_number           2014/6
_shelx_res_checksum              14675