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_4324506
_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            'C78 H132 Cr2 Cu3 N24 O0'
_chemical_formula_weight         1700.70
_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                68.3260(10)
_cell_angle_beta                 68.7600(10)
_cell_angle_gamma                74.5930(10)
_cell_formula_units_Z            2
_cell_length_a                   16.8660(7)
_cell_length_b                   17.7731(8)
_cell_length_c                   17.9983(8)
_cell_measurement_temperature    293(2)
_cell_volume                     4618.7(4)
_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_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  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0412
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            76220
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    0.959
_exptl_absorpt_correction_T_max  0.9102
_exptl_absorpt_correction_T_min  0.7618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_F_000             1806
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_platon_squeeze_details          ' ?'
_refine_diff_density_max         2.082
_refine_diff_density_min         -1.344
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     970
_refine_ls_number_reflns         22632
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0500
_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^)+(0.0700P)^2^+0.0416P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1244
_refine_ls_wR_factor_ref         0.1355
_reflns_number_gt                14857
_reflns_number_total             22632
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102179n_si_005.cif
_cod_data_source_block           squeezed
_cod_original_cell_volume        4618.7(3)
_cod_database_code               4324506