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_4336683
_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            'C30 H39 Cl Fe N11 Ni O7'
_chemical_formula_weight         815.73
_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                104.5340(10)
_cell_angle_beta                 94.7120(10)
_cell_angle_gamma                101.1640(10)
_cell_formula_units_Z            2
_cell_length_a                   9.2970(4)
_cell_length_b                   10.3736(5)
_cell_length_c                   18.8629(9)
_cell_measurement_reflns_used    3648
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.47
_cell_measurement_theta_min      2.38
_cell_volume                     1711.21(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       '\p and \w 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  0.0511
_diffrn_reflns_av_sigmaI/netI    0.0573
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21105
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         1.13
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    1.116
_exptl_absorpt_correction_T_max  0.8504
_exptl_absorpt_correction_T_min  0.7755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_description       prism
_exptl_crystal_F_000             846
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.852
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         6325
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.851
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0582P)^2^+4.0588P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1119
_reflns_number_gt                4751
_reflns_number_total             6325
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400345w_si_002_1.cif
_cod_data_source_block           1
_cod_database_code               4336683