Co-Ln Mixed-Metal Phosphonate Grids and Cages as Molecular Magnetic Refrigerants
Yan-Zhen Zheng; Marco Evangelisti; Floriana Tuna; Richard E. P. Winpenny; Journal of the American Chemical Society 134 (2012) 1057–1065; doi:10.1021/ja208367k

data_4117269
_publ_section_title
;
 Co-Ln Mixed-Metal Phosphonate Grids and Cages as Molecular Magnetic
 Refrigerants
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1057
_journal_page_last               1065
_journal_paper_doi               10.1021/ja208367k
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C104 H214 Co6 Er8 N0 O62 P6'
_chemical_formula_weight         4334.23
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 105.356(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.342(4)
_cell_length_b                   17.0426(17)
_cell_length_c                   34.304(3)
_cell_measurement_temperature    100(2)
_cell_volume                     16542(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.1083
_diffrn_reflns_av_sigmaI/netI    0.0905
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            49319
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    4.727
_exptl_absorpt_correction_T_max  0.4516
_exptl_absorpt_correction_T_min  0.1884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_description       plate
_exptl_crystal_F_000             8520
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.420
_refine_diff_density_min         -2.113
_refine_diff_density_rms         0.244
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     911
_refine_ls_number_reflns         11763
_refine_ls_number_restraints     1073
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.1117
_refine_ls_R_factor_gt           0.0887
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0484P)^2^+992.4385P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1767
_refine_ls_wR_factor_ref         0.1870
_reflns_number_gt                9625
_reflns_number_total             11763
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja208367k_si_002.cif
_cod_data_source_block           c
_cod_database_code               4117269