Densely Packed Lanthanide Cubane Based 3D Metal-Organic Frameworks for Efficient Magnetic Refrigeration and Slow Magnetic Relaxation.
Biswas, Soumava; Mondal, Amit Kumar; Konar, Sanjit; Inorganic chemistry 55 (2016) 2085–2090; doi:10.1021/acs.inorgchem.5b02486

data_4346980
_publ_section_title
;
 Densely Packed Lanthanide Cubane Based 3D Metal-Organic Frameworks for
 Efficient Magnetic Refrigeration and Slow Magnetic Relaxation.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2085
_journal_page_last               2090
_journal_paper_doi               10.1021/acs.inorgchem.5b02486
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C8 H4 Dy5 O22'
_chemical_formula_sum            'C8 H4 Dy5 O22'
_chemical_formula_weight         1264.61
_space_group_crystal_system      tetragonal
_space_group_IT_number           121
_space_group_name_Hall           'I -4 2'
_space_group_name_H-M_alt        'I -4 2 m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7012(14)
_cell_length_b                   10.7012(14)
_cell_length_c                   20.408(3)
_cell_measurement_reflns_used    9044
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      2.69
_cell_volume                     2337.0(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0103
_diffrn_reflns_av_unetI/netI     0.0141
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            1132
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.093
_diffrn_reflns_theta_min         2.692
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    15.885
_exptl_absorpt_correction_T_max  0.014
_exptl_absorpt_correction_T_min  0.002
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.594
_exptl_crystal_description       block
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.27
_refine_diff_density_max         1.573
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.175
_refine_ls_abs_structure_details
;
 Flack x determined using 402 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.012(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         1132
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0189
_refine_ls_R_factor_gt           0.0187
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0303P)^2^+27.0469P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0507
_refine_ls_wR_factor_ref         0.0508
_reflns_Friedel_coverage         0.633
_reflns_Friedel_fraction_full    0.828
_reflns_Friedel_fraction_max     0.845
_reflns_number_gt                1044
_reflns_number_total             1132
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b02486_si_003.cif
_cod_data_source_block           Complex2
_cod_original_cell_volume        2337.0(7)
_cod_database_code               4346980
_shelxl_version_number           2014/6
_shelx_res_checksum              36782
_shelx_hkl_checksum              94777