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_4339860
_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
_chemical_formula_moiety
'[Mn22(O)6(Br-thme)8(Im)2(AcO)16(MeO)14].2Hexane.5MeOH'
_chemical_formula_sum            'C109 H208 Br8 Mn22 N4 O81'
_chemical_formula_weight         4717.91
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             06-11-04
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.1814(12)
_cell_length_b                   20.8101(10)
_cell_length_c                   33.7120(16)
_cell_measurement_reflns_used    8172
_cell_measurement_temperature    150
_cell_measurement_theta_max      23
_cell_measurement_theta_min      2
_cell_volume                     17666.0(15)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.112
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            127882
_diffrn_reflns_theta_full        23.256
_diffrn_reflns_theta_max         23.256
_diffrn_reflns_theta_min         1.406
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.408
_exptl_absorpt_correction_T_max  0.46
_exptl_absorpt_correction_T_min  0.22
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.77
_exptl_crystal_description       block
_exptl_crystal_F_000             8712
_exptl_crystal_recrystallization_method
;
Recrystallisation by layering of n-hexane with a methanol solution.
;
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.23
_platon_squeeze_details
;
This equates to ca. 2n-hexane and 5MeOH per per formula unit (760 e/cell)
;
_refine_diff_density_max         1.50
_refine_diff_density_min         -0.97
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1538
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     919
_refine_ls_number_reflns         8586
_refine_ls_number_restraints     697
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.000705
_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: 
 2.75 -2.24 1.32 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0413
_refine_ls_wR_factor_gt          0.0366
_refine_ls_wR_factor_ref         0.0366
_reflns_limit_h_max              27
_reflns_limit_h_min              0
_reflns_limit_k_max              23
_reflns_limit_k_min              0
_reflns_limit_l_max              37
_reflns_limit_l_min              0
_reflns_number_gt                8586
_reflns_number_total             12681
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.2617(2)
_oxford_structure_analysis_title 'eb6100bis in Pbca'
_cod_data_source_file            ic7007528-file004.cif
_cod_data_source_block           eb6100
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_H-M      'P b c a '
_cod_database_code               4339860