A Spectrochemical Walk: Single-Site Perturbation within a Series of Six-Coordinate Ferrous Complexes
Christian R. Goldsmith; Robert T. Jonas; Adam P. Cole; T. Daniel P. Stack; Inorganic Chemistry 41 (2002) 4642–4652; doi:10.1021/ic025616z

data_4318470
_publ_section_title
;
 A Spectrochemical Walk: Single-Site Perturbation within a Series of
 Six-Coordinate Ferrous Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4642
_journal_page_last               4652
_journal_paper_doi               10.1021/ic025616z
_journal_volume                  41
_journal_year                    2002
_chemical_formula_moiety         'C32 H29 F3 Fe N6 O6 S '
_chemical_formula_sum            'C32 H29 F3 Fe N6 O6 S'
_chemical_formula_weight         738.52
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                76.54(0)
_cell_angle_beta                 88.72(0)
_cell_angle_gamma                67.51(0)
_cell_formula_units_Z            2
_cell_length_a                   10.531(0)
_cell_length_b                   12.606(1)
_cell_length_c                   12.953(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    203.1
_cell_measurement_theta_max      18.0
_cell_measurement_theta_min      9.8
_cell_volume                     1540.88(17)
_computing_cell_refinement       Unknown
_computing_data_collection       Unknown
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 2.00'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    DirectMethod
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7109
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_limit_h_max       -100
_diffrn_reflns_limit_h_min       100
_diffrn_reflns_limit_k_max       -100
_diffrn_reflns_limit_k_min       100
_diffrn_reflns_limit_l_max       -100
_diffrn_reflns_limit_l_min       100
_diffrn_reflns_number            20640
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_exptl_absorpt_coefficient_mu    0.632
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.815
_exptl_absorpt_correction_type
;

\y scans (North,Phillips & Matthews, 1968)

;
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.67
_refine_diff_density_min         -0.63
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   4.250
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     442
_refine_ls_number_reflns         4728
_refine_ls_R_factor_gt           0.0000
_refine_ls_shift/su_max          0.0600
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1.0'
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_ref         0.0570
_reflns_number_gt                0
_reflns_number_total             0
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic025616z_5.cif
_cod_data_source_block           '_[(PY5)Fe(CN)](Tf).MeOH_RT'
_cod_original_cell_volume        1540.9(0)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C32 H29 F3 Fe N6 O6 S '
_cod_database_code               4318470