Symmetry of octa-coordination environment has a substantial influence on dinuclear TbIIItriple-decker single-molecule magnets
Katoh, Keiichi; Breedlove, Brian K.; Yamashita, Masahiro; Chem. Sci. 7 (2016) 4329–; doi:10.1039/C5SC04669F

data_1542963
_publ_section_title
;
 Symmetry of octa-coordination environment has a substantial influence on
 dinuclear TbIIItriple-decker single-molecule magnets
;
_journal_issue                   7
_journal_name_full               'Chem. Sci.'
_journal_page_first              4329
_journal_paper_doi               10.1039/C5SC04669F
_journal_volume                  7
_journal_year                    2016
_chemical_formula_moiety         'C124 H72 Cl16 N16 Tb2'
_chemical_formula_sum            'C124 H72 Cl16 N16 Tb2'
_chemical_formula_weight         2671.14
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      87
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc1274n3
_audit_update_record
;
2014-12-26 deposited with the CCDC.
2016-03-07 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   14.313(6)
_cell_length_b                   14.313(6)
_cell_length_c                   25.736(12)
_cell_measurement_reflns_used    9281
_cell_measurement_temperature    93
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      3.26
_cell_volume                     5272(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.2202
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            19850
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.796
_exptl_absorpt_correction_T_max  0.638
_exptl_absorpt_correction_T_min  0.588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2660.00
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_refine_diff_density_max         2.050
_refine_diff_density_min         -2.480
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         3041
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0600
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1030P)^2^+10.3978P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1761
_reflns_number_gt                2884
_reflns_number_total             3041
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c5sc04669f2.cif
_cod_data_source_block           kei-152AIII
_cod_depositor_comments
'Adding full bibliography for 1542963--1542964.cif.'
_cod_original_cell_volume        5273(4)
_cod_database_code               1542963