Self-Assembled 3D Heterometallic CuII/FeII Coordination Polymers with Octahedral Net Skeletons: Structural Features, Molecular Magnetism, Thermal and Oxidation Catalytic Properties
Yauhen Y. Karabach; M. Fátima C. Guedes da Silva; Maximilian N. Kopylovich; Beatriz Gil-Hernández; Joaquin Sanchiz; Alexander M. Kirillov; Armando J. L. Pombeiro; Inorganic Chemistry 49 (2010) 11096–11105; doi:10.1021/ic101668f

data_4317170
_publ_section_title
;
 Self-Assembled 3D Heterometallic CuII/FeII Coordination Polymers with
 Octahedral Net Skeletons: Structural Features, Molecular Magnetism,
 Thermal and Oxidation Catalytic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11096
_journal_page_last               11105
_journal_paper_doi               10.1021/ic101668f
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C42 H84 Cu6 Fe N12 O18'
_chemical_formula_sum            'C42 H84 Cu6 Fe N12 O18'
_chemical_formula_weight         1482.30
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   18.542(3)
_cell_length_b                   18.542
_cell_length_c                   19.724(4)
_cell_measurement_reflns_used    9442
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.66
_cell_measurement_theta_min      2.42
_cell_volume                     5872.7(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0142
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            48172
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    1.835
_exptl_absorpt_correction_T_max  0.6653
_exptl_absorpt_correction_T_min  0.5652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2292
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_platon_squeeze_details
;
;
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         2388
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0296P)^2^+54.9770P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.0978
_reflns_number_gt                2267
_reflns_number_total             2388
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101668f_si_002_1.cif
_cod_data_source_block           Compound1
_cod_original_cell_volume        5872.7(14)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4317170