A 24-Gd nanocapsule with a large magnetocaloric effect
Li-Xian Chang; Gang Xiong; Li Wang; Peng Cheng; Bin Zhao; Chemical communications (Cambridge, England) 49 (2013) 1055–1057; doi:10.1039/c2cc35800j

data_7108799
_publ_section_title
;
 A 24-Gd nanocapsule with a large magnetocaloric effect
;
_journal_issue                   11
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1055
_journal_page_last               1057
_journal_paper_doi               10.1039/c2cc35800j
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C126 H232 Gd24 N36 O134'
_chemical_formula_weight         8169.48
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                70.309(3)
_cell_angle_beta                 71.744(3)
_cell_angle_gamma                62.202(4)
_cell_formula_units_Z            1
_cell_length_a                   18.5577(7)
_cell_length_b                   18.6531(7)
_cell_length_c                   24.5481(9)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.38
_cell_volume                     6951.9(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0498
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            49758
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    5.723
_exptl_absorpt_correction_T_max  0.3940
_exptl_absorpt_correction_T_min  0.3288
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.951
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             3848
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.007
_refine_diff_density_min         -1.446
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1494
_refine_ls_number_reflns         24456
_refine_ls_number_restraints     133
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0443P)^2^+10.9954P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1041
_reflns_number_gt                19757
_reflns_number_total             24456
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc35800j.txt
_cod_data_source_block           Gd24
_cod_original_cell_volume        6951.9(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7108799