Syntheses, Structures, Magnetic Properties, and Density Functional Theory Magneto-Structural Correlations of Bis(μ-phenoxo) and Bis(μ-phenoxo)-μ-acetate/Bis(μ-phenoxo)-bis(μ-acetate) Dinuclear FeIIINiII Compounds
Susanta Hazra; Sagarika Bhattacharya; Mukesh Kumar Singh; Luca Carrella; Eva Rentschler; Thomas Weyhermueller; Gopalan Rajaraman; Sasankasekhar Mohanta; Inorganic Chemistry 52 (2013) 12881–12892; doi:10.1021/ic400345w

data_4336684
_publ_section_title
;
 Syntheses, Structures, Magnetic Properties, and Density Functional Theory
 Magneto-Structural Correlations of Bis(\m-phenoxo) and
 Bis(\m-phenoxo)-\m-acetate/Bis(\m-phenoxo)-bis(\m-acetate) Dinuclear
 FeIIINiII Compounds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12881
_journal_page_last               12892
_journal_paper_doi               10.1021/ic400345w
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C32 H40 Cl Fe N4 Ni O11.7'
_chemical_formula_weight         817.89
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_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                 117.610(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7203(7)
_cell_length_b                   16.0018(9)
_cell_length_c                   22.9976(11)
_cell_measurement_temperature    296(2)
_cell_volume                     3821.9(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            47133
_diffrn_reflns_theta_full        25.82
_diffrn_reflns_theta_max         25.82
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    1.004
_exptl_absorpt_correction_T_max  0.8094
_exptl_absorpt_correction_T_min  0.7804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_F_000             1698
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         7367
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0585P)^2^+3.7453P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1168
_refine_ls_wR_factor_ref         0.1360
_reflns_number_gt                5128
_reflns_number_total             7367
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400345w_si_002_2.cif
_cod_data_source_block           2
_cod_original_formula_sum        'C32 H40 Cl Fe N4 Ni O11.70'
_cod_database_code               4336684