A new heterometallic pivalate {Fe<sub>8</sub>Cd} complex as an example of unusual "ferric wheel" molecular self-assembly.
Lutsenko, Irina A.; Kiskin, Mikhail A.; Lysenko, Konstantin A.; Zueva, Ekaterina M.; Efimov, Nikolay N.; Ugolkova, Elena A.; Maksimov, Yurii V.; Imshennik, Vladimir K.; Petrova, Maria M.; Sidorov, Aleksey A.; Eremenko, Igor L.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 15175–15179; doi:10.1039/d0dt03142a

data_7705608
_publ_section_title
;
 A new heterometallic pivalate {Fe<sub>8</sub>Cd} complex as an example of
 unusual &quot;ferric wheel&quot; molecular self-assembly.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15175
_journal_page_last               15179
_journal_paper_doi               10.1039/d0dt03142a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C90 H170 Cd Fe8 O44, 0.5 (C5 H13 O)'
_chemical_formula_sum            'C92.5 H176.5 Cd Fe8 O44.5'
_chemical_formula_weight         2560.03
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-07-16 deposited with the CCDC.	2020-10-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.306(2)
_cell_length_b                   26.652(2)
_cell_length_c                   32.356(3)
_cell_measurement_reflns_used    8999
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.22
_cell_measurement_theta_min      2.22
_cell_volume                     26134(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX II'
_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, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector''
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1008
_diffrn_reflns_av_unetI/netI     0.1209
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            103362
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.575
_diffrn_reflns_theta_min         2.091
_exptl_absorpt_coefficient_mu    1.093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_description       block
_exptl_crystal_F_000             10748
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.080
_exptl_transmission_factor_max   0.918
_exptl_transmission_factor_min   0.779
_refine_diff_density_max         1.753
_refine_diff_density_min         -1.481
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1457
_refine_ls_number_reflns         29620
_refine_ls_number_restraints     457
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.1788
_refine_ls_R_factor_gt           0.0815
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0830P)^2^+34.8000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1874
_refine_ls_wR_factor_ref         0.2316
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13826
_reflns_number_total             29620
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            d0dt03142a2.cif
_cod_data_source_block           fe
_cod_depositor_comments          'Adding full bibliography for 7705608.cif.'
_cod_original_formula_sum        'C92.50 H176.50 Cd Fe8 O44.50'
_cod_database_code               7705608
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.779
_shelx_estimated_absorpt_t_max   0.918
_shelx_res_checksum              65901