Enhancing SMM properties via axial distortion of Mn(III)3 clusters.
Inglis, Ross; Jones, Leigh F; Karotsis, Georgios; Collins, Anna; Parsons, Simon; Perlepes, Spyros P; Wernsdorfer, Wolfgang; Brechin, Euan K; Chemical communications (Cambridge, England)  (2008) 5924–5926; doi:10.1039/b811796a

data_7103551
_publ_section_title
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 Enhancing SMM properties via axial distortion of Mn(III)3 clusters.
;
_journal_issue                   45
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5924
_journal_page_last               5926
_journal_paper_doi               10.1039/b811796a
_journal_year                    2008
_chemical_compound_source        'Costas Milios, CM3009'
_chemical_formula_moiety         'C30 H39 Cl1 Mn3 N3 O14'
_chemical_formula_sum            'C30 H39 Cl Mn3 N3 O14'
_chemical_formula_weight         865.89
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_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
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_cell_angle_gamma                120
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_cell_measurement_theta_max      30.45
_cell_measurement_theta_min      2.46
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_computing_cell_refinement       'SAINT (Siemens ,1995)'
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
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_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_limit_h_min       -18
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_diffrn_reflns_limit_l_min       -48
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_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.52
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            black
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_exptl_crystal_description       block
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_exptl_crystal_recrystallization_method 'evaporation of MeOH'
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_refine_ls_extinction_method     None
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3606
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.02P)^2^ + 0.00P]
,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0679
_refine_ls_wR_factor_gt          0.0660
_refine_ls_wR_factor_ref         0.0679
_reflns_limit_h_max              9
_reflns_limit_h_min              -19
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              48
_reflns_limit_l_min              0
_reflns_number_gt                2879
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_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            b811796a.txt
_cod_data_source_block           eb7029
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'R -3 '
_cod_original_formula_sum        'C30 H39 Cl1 Mn3 N3 O14'
_cod_database_code               7103551