A Family of {Cr(III)2Ln(III)2} Butterfly Complexes: Effect of the Lanthanide Ion on the Single-Molecule Magnet Properties.
Langley, Stuart K.; Wielechowski, Daniel P.; Chilton, Nicholas F.; Moubaraki, Boujemaa; Murray, Keith S.; Inorganic chemistry 54 (2015) 10497–10503; doi:10.1021/acs.inorgchem.5b01999

data_4344393
_publ_section_title
;
 A Family of {Cr(III)2Ln(III)2} Butterfly Complexes: Effect of the
 Lanthanide Ion on the Single-Molecule Magnet Properties.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10497
_journal_page_last               10503
_journal_paper_doi               10.1021/acs.inorgchem.5b01999
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C40 H48 Cr2 N4 O20 Tb2'
_chemical_formula_weight         1326.66
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
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_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.174(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.9196(4)
_cell_length_b                   17.3124(8)
_cell_length_c                   17.4215(9)
_cell_measurement_reflns_used    8493
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      29.98
_cell_measurement_theta_min      2.12
_cell_volume                     2386.9(2)
_computing_cell_refinement       'Bruker Apex2 V2.0'
_computing_data_collection       'Bruker Apex2 V2.0'
_computing_data_reduction        'Bruker Apex2 V2.0'
_computing_molecular_graphics    X-Seed
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'APEX X8'
_diffrn_measurement_method       'scans in phi and omega'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -22
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_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    3.450
_exptl_absorpt_correction_T_max  0.502
_exptl_absorpt_correction_T_min  0.441
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.846
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1308
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.965
_refine_diff_density_min         -0.990
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5275
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_refine_ls_R_factor_all          0.0631
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0522P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.1027
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_reflns_number_total             5275
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01999_si_005.cif
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_cod_depositor_comments
'Adding full bibliography for 4344389--4344394.cif.'
_cod_original_sg_symbol_H-M      p21/n
_cod_database_code               4344393