High-spin Mn wheels.
Manoli, Maria; Prescimone, Alessandro; Bagai, Rashmi; Mishra, Abhudaya; Murugesu, Muralee; Parsons, Simon; Wernsdorfer, Wolfgang; Christou, George; Brechin, Euan K.; Inorganic chemistry 46 (2007) 6968–6979; doi:10.1021/ic7007528

data_4339861
_publ_section_title
;
 High-spin Mn wheels.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6968
_journal_page_last               6979
_journal_paper_doi               10.1021/ic7007528
_journal_volume                  46
_journal_year                    2007
_chemical_compound_source        ' M. Manoli, MMC51'
_chemical_formula_moiety
'[Mn(IV)4Mn(III)10Mn(II)O2(OMe)12(tmp)8(OAc)10].3Et2O'
_chemical_formula_sum            'C92 H184 Mn16 O61'
_chemical_formula_weight         3145.42
_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             06-03-02
_audit_creation_method           CRYSTALS_ver_12.83
_cell_angle_alpha                66.487(2)
_cell_angle_beta                 82.684(2)
_cell_angle_gamma                71.820(2)
_cell_formula_units_Z            1
_cell_length_a                   13.4140(4)
_cell_length_b                   15.9060(4)
_cell_length_c                   17.9870(5)
_cell_measurement_reflns_used    5839
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      2
_cell_volume                     3343.42(17)
_computing_cell_refinement       'SAINT (Siemens ,1995)'
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_computing_molecular_graphics    XP
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            61316
_diffrn_reflns_theta_full        27.841
_diffrn_reflns_theta_max         30.595
_diffrn_reflns_theta_min         1.458
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.540
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            red/brown
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_description       block
_exptl_crystal_F_000             1624.0
_exptl_crystal_recrystallization_method
;
From MeOH/Et2O
;
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.14
_platon_squeeze_details
; 
This equates to ca 3Et2O molecules per formula unit (126 e/cell).

;
_refine_diff_density_max         0.97
_refine_diff_density_min         -0.43
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9383
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     691
_refine_ls_number_reflns         15311
_refine_ls_number_restraints     408
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.000765
_refine_ls_structure_factor_coef Fsqd
_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: 
 0.197E+04 0.321E+04 0.187E+04 783. 195. 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1436
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1436
_reflns_limit_h_max              19
_reflns_limit_h_min              -18
_reflns_limit_k_max              22
_reflns_limit_k_min              -20
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                9419
_reflns_number_total             18776
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.95
_oxford_diffrn_Wilson_scale      0.16
_oxford_refine_ls_scale          2.598(14)
_oxford_structure_analysis_title 'eb6014 in P-1'
_cod_data_source_file            ic7007528-file001.cif
_cod_data_source_block           eb6014
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4339861