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_4108206
_publ_contact_author_email       S.Parsons@ed.ac.uk
_publ_contact_author_name        'S.Parsons & Russell D.L. Johnstone'
_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        'M. Manoli MMD91 '
_chemical_formula_moiety         '[Mn10O4(OH)Br3(amp)5(ampH)(ampH2)4]Br3.8C6H14'
_chemical_formula_sum            'C88 H212 Br3 Mn10 N10 O25'
_chemical_formula_weight         2599.81
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_date             07-02-07
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   15.6083(4)
_cell_length_b                   15.6083(4)
_cell_length_c                   76.462(5)
_cell_measurement_reflns_used    5531
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24
_cell_measurement_theta_min      2
_cell_volume                     16132.0(12)
_computing_cell_refinement       Saint
_computing_data_collection       Smart
_computing_data_reduction        Saint
_computing_molecular_graphics    XP
_computing_publication_material  'XCIF, PLATON'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    DIRDIF
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       Omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       95
_diffrn_reflns_limit_l_min       -91
_diffrn_reflns_number            58941
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    2.319
_exptl_absorpt_correction_T_max  0.7441
_exptl_absorpt_correction_T_min  0.3735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_description       diamond
_exptl_crystal_F_000             8190
_exptl_crystal_recrystallization_method
;
From hexane
;
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
2290 e/cell = 381 e/formula unit. 8C6H14 = 400e.
M, D, F(000) and mu have been calculated taking this into account.
;
_refine_diff_density_max         1.315
_refine_diff_density_min         -0.829
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         7364
_refine_ls_number_restraints     156
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0775P)^2^+2.0941P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1305
_reflns_number_gt                5522
_reflns_number_total             7364
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja802829d-file001_1.cif
_cod_data_source_block           eb6164
_cod_original_sg_symbol_Hall     -R3
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4108206