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_4346981
_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_absolute_configuration unk
_chemical_formula_moiety         'C8 H6 Gd5 O22'
_chemical_formula_sum            'C8 H6 Gd5 O22'
_chemical_formula_weight         1240.38
_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'
_symmetry_Int_Tables_number      121
_audit_creation_date             2015-07-04
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.925(2)
_cell_length_b                   10.925(2)
_cell_length_c                   20.461(5)
_cell_measurement_reflns_used    5616
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.171
_cell_measurement_theta_min      1.591
_cell_volume                     2442.1(9)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.9987
_diffrn_measured_fraction_theta_max 0.9987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0931
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            5594
_diffrn_reflns_theta_full        27.4728
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    13.481
_exptl_absorpt_correction_T_max  0.032
_exptl_absorpt_correction_T_min  0.003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    3.3734
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2200.0
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.0165
_refine_diff_density_min         -3.7603
_refine_diff_density_rms         0.1605
_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.07(3)
_refine_ls_d_res_high            0.7703
_refine_ls_d_res_low             10.2305
_refine_ls_goodness_of_fit_ref   1.1494
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_constraints    9
_refine_ls_number_parameters     72
_refine_ls_number_reflns         1511
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.1494
_refine_ls_R_factor_all          0.0190
_refine_ls_R_factor_gt           0.0190
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0090P)^2^+9.0473P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0461
_refine_ls_wR_factor_ref         0.0461
_reflns_Friedel_coverage         0.998
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              10
_reflns_limit_k_min              -10
_reflns_limit_l_max              26
_reflns_limit_l_min              -26
_reflns_number_gt                1510
_reflns_number_total             1511
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            ic5b02486_si_002.cif
_cod_data_source_block           Complex1
_cod_original_cell_volume        2442.1(11)
_cod_database_code               4346981
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.93(3) 0.07(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(O3) = Uanis(C3)
Uanis(O7) = Uanis(Gd2)
Uanis(O5) = Uanis(C1)
Uanis(C3) = Uanis(O1)
4. Others
 Fixed Sof: H7(0.5) H7a(0.5) H7b(0.5)
5.a Rotating group:
 O7(H7a,H7b)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1)
;
_olex2_submission_special_instructions 'No special instructions were received'