Decanuclear Fe<sup>III</sup> clusters with hemiacetal ligands: a new {M<sub>10</sub>(μ<sub>3</sub>-O)<sub>8</sub>} cluster core.
Mayans, J.; Roc, L.; Font-Bardia, M; Escuer, A.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 13139–13142; doi:10.1039/c9dt01568j

data_7700394
_publ_section_title
;
 Decanuclear Fe<sup>III</sup> clusters with hemiacetal ligands: a new
 {M<sub>10</sub>(\m<sub>3</sub>-O)<sub>8</sub>} cluster core.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13139
_journal_page_last               13142
_journal_paper_doi               10.1039/c9dt01568j
_journal_volume                  48
_journal_year                    2019
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C64 H76 Fe10 N16 O48 [+ solvent]'
_chemical_formula_sum            'C64 H76 Fe10 N16 O48'
_chemical_formula_weight         2395.90
_space_group_crystal_system      tetragonal
_space_group_IT_number           82
_space_group_name_Hall           'I -4'
_space_group_name_H-M_alt        'I -4'
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-05-23 deposited with the CCDC.    2019-07-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.180(4)
_cell_length_b                   18.180(4)
_cell_length_c                   16.360(4)
_cell_measurement_reflns_used    9605
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.10
_cell_measurement_theta_min      2.24
_cell_volume                     5407(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1008
_diffrn_reflns_av_unetI/netI     0.0668
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27264
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        23.259
_diffrn_reflns_theta_max         23.259
_diffrn_reflns_theta_min         2.490
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    1.389
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.5521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_description       prism
_exptl_crystal_F_000             2432
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol/diethylether'
_exptl_crystal_size_max          0.186
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.149
_refine_diff_density_max         1.542
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.135
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.24(8)
_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     221
_refine_ls_number_reflns         3869
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.258
_refine_ls_R_factor_all          0.1127
_refine_ls_R_factor_gt           0.0782
_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^)+(0.1145P)^2^+33.6972P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1964
_refine_ls_wR_factor_ref         0.2309
_reflns_Friedel_coverage         0.915
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                2999
_reflns_number_total             3869
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01568j1.cif
_cod_data_source_block           mo_i06wb179a_0m_aa_sq_s
_cod_depositor_comments
'Adding full bibliography for 7700393--7700394.cif.'
_cod_database_code               7700394
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.782
_shelx_estimated_absorpt_t_max   0.820
_shelx_res_checksum              55566
_shelx_fab_checksum              13519