Tetranuclear {Co(II)2Co(III)2}, Octanuclear {Co(II)4Co(III)4}, and Hexanuclear {Co(III)3Dy(III)3} Pivalate Clusters: Synthesis, Magnetic Characterization, and Theoretical Modeling.
Radu, Ioana; Kravtsov, Victor Ch; Ostrovsky, Serghei M.; Reu, Oleg S.; Krämer, Karl; Decurtins, Silvio; Liu, Shi-Xia; Klokishner, Sophia I.; Baca, Svetlana G.; Inorganic chemistry 56 (2017) 2662–2676; doi:10.1021/acs.inorgchem.6b02827

data_4345553
_publ_section_title
;
 Tetranuclear {Co(II)2Co(III)2}, Octanuclear {Co(II)4Co(III)4}, and
 Hexanuclear {Co(III)3Dy(III)3} Pivalate Clusters: Synthesis, Magnetic
 Characterization, and Theoretical Modeling.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2662
_journal_page_last               2676
_journal_paper_doi               10.1021/acs.inorgchem.6b02827
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'C48 H105 Co3 Dy3 N5 O35'
_chemical_formula_weight         1976.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 91.6717(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.1980(3)
_cell_length_b                   19.1136(3)
_cell_length_c                   26.0111(4)
_cell_measurement_reflns_used    9830
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.0090
_cell_measurement_theta_min      3.1040
_cell_volume                     8049.7(2)
_computing_cell_refinement
;        
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;        
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;        
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9914
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'profile data from \q/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.0700
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            26679
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         2.901
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.433
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_description       bloc
_exptl_crystal_F_000             3948
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.102
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     916
_refine_ls_number_reflns         14885
_refine_ls_number_restraints     235
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0494
_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^)+(0.0730P)^2^+20.9465P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1483
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10722
_reflns_number_total             14885
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02827_si_006.cif
_cod_data_source_block           V_2986_Radu
_cod_database_code               4345553
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.481
_shelx_estimated_absorpt_t_max   0.683
_shelx_res_checksum              88214
_shelx_hkl_checksum              48649