Turning up the spin, turning on single-molecule magnetism: from S = 1 to S = 7 in a [Mn(8)] cluster via ligand induced structural distortion.
Milios, Constantinos J; Inglis, Ross; Vinslava, Alina; Prescimone, Alessandro; Wernsdorfer, Wolfgang; Parsons, Simon; Perlepes, Spyros P; Christou, George; Brechin, Euan K; Chemical communications (Cambridge, England)  (2007) 2738–2740; doi:10.1039/b703089d

data_7102004
_publ_section_title
;
 Turning up the spin, turning on single-molecule magnetism: from S = 1
 to S = 7 in a [Mn(8)] cluster via ligand induced structural
 distortion.
;
_journal_issue                   26
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2738
_journal_page_last               2740
_journal_paper_doi               10.1039/b703089d
_journal_year                    2007
_chemical_formula_moiety         '[Mn8(O)2(MeSaO)6(N3)6(MeOH)8].10MeOH'
_chemical_formula_sum            'C66 H114 Mn8 N24 O32'
_chemical_formula_weight         2195.3
_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
_audit_creation_date             07-02-23
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                76.05(3)
_cell_angle_beta                 82.03(3)
_cell_angle_gamma                75.41(3)
_cell_formula_units_Z            1
_cell_length_a                   11.698(2)
_cell_length_b                   12.608(3)
_cell_length_c                   17.019(3)
_cell_measurement_reflns_used    6945
_cell_measurement_temperature    150
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_cell_volume                     2349.4(9)
_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    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.103
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            67762
_diffrn_reflns_theta_full        26.372
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.237
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.128
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.48
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.55
_exptl_crystal_description       block
_exptl_crystal_F_000             954
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.05
_refine_diff_density_min         -0.84
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.2266
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         4959
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1203
_refine_ls_R_factor_gt           0.0698
_refine_ls_shift/su_max          0.000272
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
2.26 -1.83 1.30
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0662
_refine_ls_wR_factor_gt          0.0574
_refine_ls_wR_factor_ref         0.0574
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              15
_reflns_limit_k_min              -15
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                4959
_reflns_number_total             9606
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            b703089d.txt
_cod_data_source_block           eb6122
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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      'P -1 '
_cod_database_code               7102004