Supramolecular assemblies based on Fe<sub>8</sub>L<sub>12</sub> cubic metal-organic cages: synergistic adsorption and spin-crossover properties.
Lu, Hui-Shu; Han, Wang-Kang; Yan, Xiaodong; Xu, Ya-Xin; Zhang, Hai-Xia; Li, Tao; Gong, Yu; Hu, Qing-Tao; Gu, Zhi-Guo; Dalton transactions (Cambridge, England : 2003) 49 (2020) 4220–4224; doi:10.1039/d0dt00353k

data_7703730
_publ_section_title
;
 Supramolecular assemblies based on Fe<sub>8</sub>L<sub>12</sub> cubic
 metal-organic cages: synergistic adsorption and spin-crossover
 properties.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4220
_journal_page_last               4224
_journal_paper_doi               10.1039/d0dt00353k
_journal_volume                  49
_journal_year                    2020
_chemical_absolute_configuration rmad
_chemical_formula_moiety
'C444 H504 Fe8 N72 O48, 4(C F3 O3 S) [+ anion] [+ solvent]'
_chemical_formula_sum            'C448 H504 F12 Fe8 N72 O60 S4'
_chemical_formula_weight         8660.24
_space_group_crystal_system      tetragonal
_space_group_IT_number           97
_space_group_name_Hall           'I 4 2'
_space_group_name_H-M_alt        'I 4 2 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-09-12 deposited with the CCDC.	2020-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   35.1488(12)
_cell_length_b                   35.1488(12)
_cell_length_c                   25.6895(18)
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.33
_cell_measurement_theta_min      2.95
_cell_volume                     31738(3)
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Diamond 3'
_computing_publication_material  'Diamond 3'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1485
_diffrn_reflns_av_unetI/netI     0.1173
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            54857
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        23.358
_diffrn_reflns_theta_max         23.358
_diffrn_reflns_theta_min         2.946
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.249
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.4174
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    0.906
_exptl_crystal_description       column
_exptl_crystal_F_000             9112
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.130
_refine_diff_density_max         1.105
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details
;
 Flack x determined using 1828 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.11(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     900
_refine_ls_number_reflns         11409
_refine_ls_number_restraints     1878
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.2017
_refine_ls_R_factor_gt           0.1143
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1428P)^2^+133.5132P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2729
_refine_ls_wR_factor_ref         0.3492
_reflns_Friedel_coverage         0.830
_reflns_Friedel_fraction_full    0.983
_reflns_Friedel_fraction_max     0.983
_reflns_number_gt                6365
_reflns_number_total             11409
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00353k2.cif
_cod_data_source_block           2_sq
_cod_depositor_comments
'Adding full bibliography for 7703729--7703730.cif.'
_cod_database_code               7703730
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.865
_shelx_estimated_absorpt_t_max   0.968
_shelx_res_checksum              99792
_shelx_fab_checksum              62201