A large cryogenic magnetocaloric effect exhibited at low field by a 3D ferromagnetically coupled Mn(II)-Gd(III) framework material
Fu-Sheng Guo; Yan-Cong Chen; Jun-Liang Liu; Ji-Dong Leng; Zhao-Sha Meng; Peter Vrabel; Martin Orendac; Ming-Liang Tong; Chem.Commun. 48 (2012) 12219–; doi:10.1039/c2cc37510a

data_7108692
_publ_section_title
;
 A large cryogenic magnetocaloric effect exhibited at low field by a 3D
 ferromagnetically coupled Mn(II)-Gd(III) framework material
;
_journal_name_full               Chem.Commun.
_journal_page_first              12219
_journal_paper_doi               10.1039/c2cc37510a
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C24 H48 Gd2 Mn3 O42'
_chemical_formula_weight         1487.94
_chemical_name_systematic
;
?
;
_space_group_IT_number           228
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4ud 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 c :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   26.1065(9)
_cell_length_b                   26.1065(9)
_cell_length_c                   26.1065(9)
_cell_measurement_reflns_used    5152
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.13
_cell_volume                     17792.9(11)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku Corporation, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku Corporation, 1998)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type
'Rigaku R-AXIS SPIDER Image Plate diffrac= tometer'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0193
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6973
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.82
_exptl_absorpt_coefficient_mu    3.896
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            coloeless
_exptl_crystal_density_diffrn    2.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             11696
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.370
_refine_diff_density_min         -0.885
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_number_reflns         644
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0852
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w==1/[\s^2^(Fo^2^)+(0.0001P)^2^+2200.0000P] where P==(Fo^2^+2Fc^2^)/=3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1436
_refine_ls_wR_factor_ref         0.1454
_reflns_number_gt                513
_reflns_number_total             644
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc37510a.txt
_cod_data_source_block           gdmn
_cod_original_sg_symbol_H-M      Fd-3c
_cod_database_code               7108692