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_4318466
_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         'C36 H30 Fe N5 O4, C F3 O3 S, 2(C O)'
_chemical_formula_sum            'C39 H30 F3 Fe N5 O9 S'
_chemical_formula_weight         857.60
_chemical_name_systematic
;

   ?

;
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.8069(14)
_cell_length_b                   14.4837(16)
_cell_length_c                   12.620(2)
_cell_measurement_reflns_used    2064
_cell_measurement_temperature    149(2)
_cell_measurement_theta_max      24.71
_cell_measurement_theta_min      1.61
_cell_volume                     3803.2(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      149(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0825
_diffrn_reflns_av_sigmaI/netI    0.1230
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16325
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.529
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'lime green'
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.872
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         3354
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.922
_refine_ls_R_factor_all          0.1164
_refine_ls_R_factor_gt           0.0490
_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^)+(0.0598P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1225
_reflns_number_gt                1767
_reflns_number_total             3354
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025616z_1.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        3803.1(8)
_cod_database_code               4318466