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_7700393
_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_formula_moiety         '2(C56 H65 Fe10 N15 O45), 1.25(C H4 O)'
_chemical_formula_sum            'C113.25 H135 Fe20 N30 O91.25'
_chemical_formula_weight         4493.50
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_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                77.019(2)
_cell_angle_beta                 82.090(2)
_cell_angle_gamma                66.598(2)
_cell_formula_units_Z            1
_cell_length_a                   13.3894(8)
_cell_length_b                   14.6630(8)
_cell_length_c                   24.6137(14)
_cell_measurement_reflns_used    9615
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.53
_cell_measurement_theta_min      2.73
_cell_volume                     4315.2(4)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0991
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            25280
_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         30.086
_diffrn_reflns_theta_min         2.659
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    1.732
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_description       prism
_exptl_crystal_F_000             2273
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol/diethylether'
_exptl_crystal_size_max          0.166
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.055
_refine_diff_density_max         1.068
_refine_diff_density_min         -0.959
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1173
_refine_ls_number_reflns         25280
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0615P)^2^+0.2467P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.1097
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17392
_reflns_number_total             25280
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01568j1.cif
_cod_data_source_block           mo_i06wb139_0m_aa
_cod_depositor_comments
'Adding full bibliography for 7700393--7700394.cif.'
_cod_database_code               7700393
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              83051