Mixed-Valent Mn Supertetrahedra and Planar Discs as Enhanced Magnetic Coolers
Maria Manoli; Anna Collins; Simon Parsons; Andrea Candini; Marco Evangelisti; Euan K. Brechin; Journal of the American Chemical Society 130 (2008) 11129–11139; doi:10.1021/ja802829d

data_4108208
_publ_contact_author_address
; 
 School of Chemistry, 
 University of Edinburgh, 
     Joseph Black Building, 
 King's Buildings, 
 West Mains Road, 
 Edinburgh, 
 EH9 3JJ , UK. 
;
_publ_contact_author_email       anna.collins@ed.ac.uk
_publ_contact_author_fax         '+44 131 000000'
_publ_contact_author_name        'Anna Collins'
_publ_contact_author_phone       '+44 131 650 4806'
_publ_section_title
;
 Mixed-Valent Mn Supertetrahedra and Planar Discs as Enhanced Magnetic
 Coolers
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11129
_journal_page_last               11139
_journal_paper_doi               10.1021/ja802829d
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C40 H90 I4 Mn10 N8 O26, 4(I), 12(C2 H6 O)'
_chemical_formula_sum            'C64 H162 I8 Mn10 N8 O38'
_chemical_formula_weight         2663.71
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             07-05-04
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                90
_cell_angle_beta                 96.036(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.6712(10)
_cell_length_b                   17.0984(7)
_cell_length_c                   26.2611(11)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    150
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     11463.0(8)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'Xpress Data collection (MAC Science, 1989)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_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)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius DIP2000'
_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  0.068
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            35196
_diffrn_reflns_theta_full        30.609
_diffrn_reflns_theta_max         30.609
_diffrn_reflns_theta_min         1.055
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.265
_exptl_absorpt_correction_T_max  0.50
_exptl_absorpt_correction_T_min  0.39
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_description       block
_exptl_crystal_F_000             5072
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.21
_refine_diff_density_max         4.39
_refine_diff_density_min         -3.52
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.8972
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     839
_refine_ls_number_reflns         35102
_refine_ls_number_restraints     41
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.001693
_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: 
 55.4 88.1 51.1 19.5 2.82 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1610
_refine_ls_wR_factor_gt          0.1296
_refine_ls_wR_factor_ref         0.1610
_reflns_limit_h_max              36
_reflns_limit_h_min              -36
_reflns_limit_k_max              24
_reflns_limit_k_min              0
_reflns_limit_l_max              37
_reflns_limit_l_min              0
_reflns_number_gt                19534
_reflns_number_total             35196
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.11
_oxford_diffrn_Wilson_scale      211.22
_oxford_refine_ls_scale          0.078575(11)
_oxford_structure_analysis_title
'XYZN file = SHELXL INS file, from DIRDIF out'
_cod_data_source_file            ja802829d-file001_3.cif
_cod_data_source_block           EB7041
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_database_code               4108208