Heterometallic Cu<sup>II</sup>Fe<sup>III</sup> and Cu<sup>II</sup>Mn<sup>III</sup> alkoxo-bridged complexes revealing a rare hexanuclear M<sub>6</sub>(μ-X)<sub>7</sub>(μ<sub>3</sub>-X)<sub>2</sub> molecular core.
Nesterova, Oksana V.; Nesterov, Dmytro S.; Vranovičová, Beáta; Boča, Roman; Pombeiro, Armando J. L.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 10941–10952; doi:10.1039/c8dt02290a

data_7047058
_publ_section_title
;
 Heterometallic Cu<sup>II</sup>Fe<sup>III</sup> and
 Cu<sup>II</sup>Mn<sup>III</sup> alkoxo-bridged complexes revealing a rare
 hexanuclear M<sub>6</sub>(\m-X)<sub>7</sub>(\m<sub>3</sub>-X)<sub>2</sub>
 molecular core.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10941
_journal_page_last               10952
_journal_paper_doi               10.1039/c8dt02290a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C53 H106.5 Cl Cu4 Fe2 N4.5 O17'
_chemical_formula_weight         1480.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-07-02 deposited with the CCDC.
2018-07-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.460(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.296(3)
_cell_length_b                   23.480(5)
_cell_length_c                   36.268(8)
_cell_measurement_reflns_used    8858
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.73
_cell_measurement_theta_min      2.43
_cell_volume                     13689(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Diamond 2.1'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1117
_diffrn_reflns_av_unetI/netI     0.0786
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            102878
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.489
_diffrn_reflns_theta_min         2.447
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.735
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_description       block
_exptl_crystal_F_000             6216
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Acetonitrile'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.850
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     774
_refine_ls_number_reflns         14044
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0435
_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^)+(0.0323P)^2^+22.0508P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0975
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9723
_reflns_number_total             14044
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt02290a2.cif
_cod_data_source_block           132
_cod_depositor_comments
'Adding full bibliography for 7047058--7047059.cif.'
_cod_original_cell_volume        13688(5)
_cod_original_formula_sum        'C53 H106.50 Cl Cu4 Fe2 N4.50 O17'
_cod_database_code               7047058
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              67668