Cyano-Bridged Pentanuclear and Honeycomblike MIIICuII (M = Fe, Cr) Bimetallic Assemblies: Structural Variations Modulated by Side Groups of Macrocyclic Ligands and Magnetic Properties
Jeong Hak Lim; Jung Hee Yoon; Sang Yup Choi; Dae Won Ryu; Eui Kwan Koh; Chang Seop Hong; Inorganic Chemistry 50 (2011) 1749–1757; doi:10.1021/ic102179n

data_4324503
_publ_section_title
;
 Cyano-Bridged Pentanuclear and Honeycomblike MIIICuII (M = Fe, Cr)
 Bimetallic Assemblies: Structural Variations Modulated by Side Groups of
 Macrocyclic Ligands and Magnetic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1749
_journal_page_last               1757
_journal_paper_doi               10.1021/ic102179n
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C72 H120 Cu3 Fe2 N24'
_chemical_formula_weight         1624.24
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                64.3460(10)
_cell_angle_beta                 74.7280(10)
_cell_angle_gamma                83.2070(10)
_cell_formula_units_Z            1
_cell_length_a                   9.8567(3)
_cell_length_b                   16.1182(5)
_cell_length_c                   17.1430(5)
_cell_measurement_reflns_used    6532
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.802
_cell_measurement_theta_min      2.229
_cell_volume                     2368.35(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '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  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            39046
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    1.009
_exptl_absorpt_correction_T_max  0.9236
_exptl_absorpt_correction_T_min  0.8237
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_F_000             859
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         11562
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0280
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0430P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0735
_reflns_number_gt                9324
_reflns_number_total             11562
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102179n_si_002.cif
_cod_data_source_block           squeezed
_cod_original_cell_volume        2368.35(12)
_cod_database_code               4324503