A family of novel Mn3Ln4 clusters displaying single-molecule magnet behavior.
Chen, Hui; Ma, Cheng-Bing; Hu, Ming-Qiang; Wen, Hui-Min; Chen, Chang-Neng; Dalton transactions (Cambridge, England : 2003) 43 (2014) 16737–16744; doi:10.1039/c4dt01816h

data_7032558
_publ_section_title
;
 A family of novel Mn3Ln4 clusters displaying single-molecule magnet
 behavior.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16737
_journal_page_last               16744
_journal_paper_doi               10.1039/c4dt01816h
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C100 H144 Mn3 N16 O34 Tb4'
_chemical_formula_weight         2914.81
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                65.082(4)
_cell_angle_beta                 70.517(4)
_cell_angle_gamma                67.353(4)
_cell_formula_units_Z            1
_cell_length_a                   12.5662(5)
_cell_length_b                   16.2692(8)
_cell_length_c                   16.7860(7)
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_cell_measurement_temperature    100.0(4)
_cell_measurement_theta_max      72.6810
_cell_measurement_theta_min      3.8730
_cell_volume                     2811.5(2)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28'
_computing_data_collection
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100.0(4)
_diffrn_detector_area_resol_mean 10.5594
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0669
_diffrn_reflns_av_sigmaI/netI    0.0844
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_diffrn_reflns_limit_h_min       -15
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_diffrn_reflns_limit_k_min       -18
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_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_theta_full        73.28
_diffrn_reflns_theta_max         73.28
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    15.464
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36166
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;                                                          
CrysAlisPro, Agilent Technologies,                         
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) _exptl_special_details 
(compiled Feb  1 2013,16:14:44)                           ; 
Empirical absorption correction using spherical harmonics, ? 
 implemented in SCALE3 ABSPACK scaling algorithm.         ; 
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1463
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
;
_refine_diff_density_max         1.695
_refine_diff_density_min         -1.934
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         10966
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0456P)^2^+48.0137P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1659
_refine_ls_wR_factor_ref         0.1773
_reflns_number_gt                8037
_reflns_number_total             10966
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01816h8.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7032557--7032559.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7032558