Exploring the Influence of Diamagnetic Ions on the Mechanism of Magnetization Relaxation in {Co(III)2Ln(III)2} (Ln = Dy, Tb, Ho) "Butterfly" Complexes.
Vignesh, Kuduva R.; Langley, Stuart K.; Murray, Keith S.; Rajaraman, Gopalan; Inorganic chemistry 56 (2017) 2518–2532; doi:10.1021/acs.inorgchem.6b02720

data_4345230
_publ_section_title
;
 Exploring the Influence of Diamagnetic Ions on the Mechanism of
 Magnetization Relaxation in {Co(III)2Ln(III)2} (Ln = Dy, Tb, Ho)
 &quot;Butterfly&quot; Complexes.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2518
_journal_page_last               2532
_journal_paper_doi               10.1021/acs.inorgchem.6b02720
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'C42 H52 Co2 N4 O20 Tb2'
_chemical_formula_weight         1368.58
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.49(3)
_cell_angle_beta                 91.81(3)
_cell_angle_gamma                91.40(3)
_cell_formula_units_Z            1
_cell_length_a                   10.092(2)
_cell_length_b                   10.558(2)
_cell_length_c                   11.080(2)
_cell_measurement_reflns_used    26517
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.95
_cell_measurement_theta_min      2.65
_cell_volume                     1179.6(4)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'Blu-Ice (McPhillips et al, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    X-SEED
_computing_publication_material  'XCIF V6.12 (BrukerAXS, 2001).'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  synchrotron
_diffrn_measurement_method       'scans in phi'
_diffrn_radiation_monochromator  'double crystal'
_diffrn_radiation_source         '3BM1 dipole'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.71079
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            26517
_diffrn_reflns_theta_full        27.92
_diffrn_reflns_theta_max         27.92
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    3.735
_exptl_absorpt_correction_T_max  0.654
_exptl_absorpt_correction_T_min  0.453
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.927
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.831
_refine_diff_density_min         -1.218
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         5561
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0294
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0194P)^2^+3.2614P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0712
_refine_ls_wR_factor_ref         0.0721
_reflns_number_gt                5478
_reflns_number_total             5561
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b02720_si_003.cif
_cod_data_source_block           c:\users\55117655\desktop\co2tb2~1\merged\p-1m
_cod_depositor_comments          'Adding full bibliography for 4345230.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4345230