Synthesis, Characterization, and Modeling of Magnetic Properties of a Hexanuclear Amino Alcohol-Supported {CoII2CoIII2DyIII2} Pivalate Cluster
Radu, Ioana; Kravtsov, Victor Ch.; Krämer, Karl; Decurtins, Silvio; Liu, Shi-Xia; Reu, Oleg S.; Ostrovsky, Serghei M.; Klokishner, Sophia I.; Baca, Svetlana G.; The Journal of Physical Chemistry C 120 (2016) 7435–; doi:10.1021/acs.jpcc.6b01378

data_1554073
_publ_section_title
;
 Synthesis, Characterization, and Modeling of Magnetic Properties of a
 Hexanuclear Amino Alcohol-Supported {CoII2CoIII2DyIII2} Pivalate Cluster
;
_journal_issue                   13
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              7435
_journal_paper_doi               10.1021/acs.jpcc.6b01378
_journal_volume                  120
_journal_year                    2016
_chemical_formula_sum            'C66 H132 Co4 Dy2 N8 O30'
_chemical_formula_weight         2078.51
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   36.1167(8)
_cell_length_b                   36.1167(8)
_cell_length_c                   14.5070(4)
_cell_measurement_reflns_used    4151
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2151
_cell_measurement_theta_min      2.8700
_cell_volume                     18923.2(8)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9914
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0560
_diffrn_reflns_av_unetI/netI     0.0862
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            21332
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.049
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         2.919
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.317
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_description       needle
_exptl_crystal_F_000             8512
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_exptl_transmission_factor_max   1.00000
_exptl_transmission_factor_min   0.68073
_refine_diff_density_max         0.976
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         8337
_refine_ls_number_restraints     341
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0502
_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^)+(0.0491P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1192
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5451
_reflns_number_total             8337
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp6b01378_si_002.cif
_cod_data_source_block           V_2916_Ioana
_cod_original_cell_volume        18923.2(10)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               1554073
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.458
_shelx_estimated_absorpt_t_max   0.855
_shelx_res_checksum              93606
_shelx_hkl_checksum              62856