High-Spin Diimine Complexes of Iron(II) Reject Binding of Carbon Monoxide: Theoretical Analysis of Thermodynamic Factors Inhibiting or Favoring Spin-Crossover
Ned J. Hardman; Xinggao Fang; Brian L. Scott; Robert J. Wright; Richard L. Martin; Gregory J. Kubas; Inorganic Chemistry 44 (2005) 8306–8316; doi:10.1021/ic050966h

data_4309981
_publ_section_title
;
High-Spin Diimine Complexes of Iron(II) Reject Binding of Carbon
Monoxide: Theoretical Analysis of Thermodynamic Factors Inhibiting or
Favoring Spin-Crossover
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8306
_journal_page_last               8316
_journal_paper_doi               10.1021/ic050966h
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C16 H32 Cl8 Fe N4'
_chemical_formula_weight         619.91
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 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                 112.162(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.3145(13)
_cell_length_b                   9.2831(8)
_cell_length_c                   19.4183(17)
_cell_measurement_temperature    203(2)
_cell_volume                     2723.6(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_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  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4347
_diffrn_reflns_theta_max         22.83
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    1.351
_exptl_absorpt_correction_T_max  0.8996
_exptl_absorpt_correction_T_min  0.8334
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.299
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         1755
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.299
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0408P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.0930
_reflns_number_gt                1500
_reflns_number_total             1755
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050966hsi20050615_105904_2.cif
_cod_data_source_block           ccd406
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4309981