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_4345199
_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            'C80.5 H155.25 Co8 N7.75 O35'
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_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
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_cell_angle_alpha                90
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_cell_length_a                   20.8200(6)
_cell_length_b                   18.8098(4)
_cell_length_c                   30.8575(9)
_cell_measurement_reflns_used    25.7050
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.7050
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_cell_volume                     11946.4(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
;
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_unetI/netI     0.1077
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            39605
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.049
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         2.914
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.152
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85629
_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            green
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_description       block
_exptl_crystal_F_000             4754
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   1.00000
_exptl_transmission_factor_min   0.85629
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1313
_refine_ls_number_reflns         21069
_refine_ls_number_restraints     306
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1308
_refine_ls_R_factor_gt           0.0704
_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^)+(0.1117P)^2^+14.7924P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1799
_refine_ls_wR_factor_ref         0.2343
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12291
_reflns_number_total             21069
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02827_si_004.cif
_cod_data_source_block           V_2977_Radu
_cod_depositor_comments          'Adding full bibliography for 4345199.cif.'
_cod_original_formula_sum        'C80.50 H155.25 Co8 N7.75 O35'
_cod_database_code               4345199
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.625
_shelx_estimated_absorpt_t_max   0.802
_shelx_res_checksum              54947
_shelx_hkl_checksum              14878