“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_7044350
_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            'C21 H21 Co Dy N9 O12'
_chemical_formula_weight         812.90
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_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            3
_cell_length_a                   15.0503(2)
_cell_length_b                   15.0503(2)
_cell_length_c                   10.29970(10)
_cell_measurement_reflns_used    6983
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      72.06
_cell_measurement_theta_min      8.04
_cell_volume                     2020.44(4)
_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      170(2)
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.997
_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  0.0679
_diffrn_reflns_av_unetI/netI     0.0838
_diffrn_reflns_Laue_measured_fraction_full 0.928
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6533
_diffrn_reflns_point_group_measured_fraction_full 0.912
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         64.691
_diffrn_reflns_theta_min         8.047
_exptl_absorpt_coefficient_mu    20.224
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.269
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrystalClear, Rigaku MSC, 2005'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.004
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1197
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.519
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details
;
 Flack x determined using 662 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.001(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         1486
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0140P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0715
_reflns_Friedel_coverage         0.966
_reflns_Friedel_fraction_full    0.896
_reflns_Friedel_fraction_max     0.963
_reflns_number_gt                1445
_reflns_number_total             1486
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02717f2.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        2020.44(6)
_cod_database_code               7044350
_shelxl_version_number           2014/6
_shelx_res_checksum              72139