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_4108209
_publ_contact_author_address
; 
 Department of Chemistry, 
 Joseph Black Builing, 
 West Mains Road, 
 University of Edinburgh, 
 Edinburgh, EH9 3JJ, UK. 
;
_publ_contact_author_email       anna.collins@ed.ac.uk
_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_compound_source        'Maria Monoli, MME103'
_chemical_formula_moiety         'C44 H112 I4 Mn10 N8 O26, 6(C2 H6 O), 4(I)'
_chemical_formula_sum            'C56 H148 I8 Mn10 N8 O32'
_chemical_formula_weight         3010.34
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             07-11-30
_audit_creation_method           CRYSTALS_ver_12.85
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.5208(6)
_cell_length_b                   16.2775(4)
_cell_length_c                   26.0702(6)
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    150
_cell_measurement_theta_max      61
_cell_measurement_theta_min      5
_cell_volume                     10829.9(4)
_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 0.995
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device       'Bruker SMART'
_diffrn_measurement_device_type  Area
_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  0.062
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            16047
_diffrn_reflns_theta_full        28.391
_diffrn_reflns_theta_max         30.528
_diffrn_reflns_theta_min         1.562
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.471
_exptl_absorpt_correction_T_max  0.54
_exptl_absorpt_correction_T_min  0.43
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    1.85
_exptl_crystal_description       block
_exptl_crystal_F_000             5464
_exptl_crystal_recrystallization_method
; 
Evaporation of EtOH solvent.
;
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.18
_refine_diff_density_max         4.16
_refine_diff_density_min         -3.05
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.8833
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         16047
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.0629
_refine_ls_shift/su_max          0.002498
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.04P)^2^ + 1.75P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1531
_refine_ls_wR_factor_gt          0.1398
_refine_ls_wR_factor_ref         0.1531
_reflns_limit_h_max              35
_reflns_limit_h_min              0
_reflns_limit_k_max              22
_reflns_limit_k_min              0
_reflns_limit_l_max              37
_reflns_limit_l_min              0
_reflns_number_gt                9470
_reflns_number_total             16047
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.1123
_oxford_refine_ls_scale          0.0186853(7)
_oxford_reflns_number_all        16047
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_cod_data_source_file            ja802829d-file001_4.cif
_cod_data_source_block           EB7147
_cod_original_sg_symbol_H-M      'P b c n '
_cod_database_code               4108209