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_7047059
_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            'C52 H105 Cl Cu4 Mn2 N4 O17'
_chemical_formula_weight         1457.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-07-02 deposited with the CCDC.
2018-07-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.979(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.8621(15)
_cell_length_b                   16.6480(15)
_cell_length_c                   19.7908(16)
_cell_measurement_reflns_used    3348
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.83
_cell_measurement_theta_min      2.29
_cell_volume                     6828.0(10)
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1286
_diffrn_reflns_av_unetI/netI     0.1724
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            51971
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.551
_diffrn_reflns_theta_min         2.166
_exptl_absorpt_coefficient_mu    1.683
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6103
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_description       block
_exptl_crystal_F_000             3056
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Acetonitrile'
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.220
_refine_diff_density_max         1.704
_refine_diff_density_min         -1.139
_refine_diff_density_rms         0.115
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.05(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     733
_refine_ls_number_reflns         14023
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.1330
_refine_ls_R_factor_gt           0.0634
_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^)+(0.0464P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1339
_reflns_Friedel_coverage         0.985
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.979
_reflns_number_gt                8574
_reflns_number_total             14023
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt02290a2.cif
_cod_data_source_block           nov135
_cod_depositor_comments
'Adding full bibliography for 7047058--7047059.cif.'
_cod_database_code               7047059
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.590
_shelx_estimated_absorpt_t_max   0.708
_shelx_res_checksum              16574