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_4309983
_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            'C24 H48 Cl2 F12 Fe2 N4 O4 Sb2'
_chemical_formula_weight         1110.74
_chemical_name_common            '[Fe(SbF6)(u-Cl)(N2O2)]2'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 97.150(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.243(3)
_cell_length_b                   12.995(4)
_cell_length_c                   14.809(5)
_cell_measurement_reflns_used    953
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      25.32
_cell_measurement_theta_min      2.04
_cell_volume                     1955.9(11)
_computing_cell_refinement       'SAINT 4.05 (Bruker, 1996)'
_computing_data_collection       'SMART 4.210 (Bruker, 1996)'
_computing_data_reduction        'SAINT 4.05 (Bruker, 1996)'
_computing_molecular_graphics    'SHELXTL NT 5.10 (Bruker, 1997)'
_computing_publication_material  'SHELXTL NT 5.10 (Bruker, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4/CCD'
_diffrn_measurement_method       '\w and \f 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  0.0872
_diffrn_reflns_av_sigmaI/netI    0.0811
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12434
_diffrn_reflns_theta_full        25.38
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        '< 2'
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.322
_exptl_absorpt_correction_T_max  0.8732
_exptl_absorpt_correction_T_min  0.8360
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.886
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.830
_refine_diff_density_min         -0.828
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3589
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.1236
_refine_ls_R_factor_gt           0.0836
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0506P)^2^+9.1391P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1434
_reflns_number_gt                2724
_reflns_number_total             3589
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050966hsi20050615_105904_4.cif
_cod_data_source_block           ccd764a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Empirical' changed to 'empirical'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1955.7(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4309983