Reversal of H2O and OH-Ligand Field Strength on the Magnetochemical Series Relative to the Spectrochemical Series. Novel 1-equiv Water Chemistry of Iron(III) Tetraphenylporphyrin Complexes
Daniel R. Evans; Christopher A. Reed; Journal of the American Chemical Society 122 (2000) 4660–4667; doi:10.1021/ja994478i

data_4116009
_publ_section_title
;
 Reversal of H2O and OH-Ligand Field Strength on the Magnetochemical
 Series Relative to the Spectrochemical Series. Novel 1-equiv Water
 Chemistry of Iron(III) Tetraphenylporphyrin Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4660
_journal_page_last               4667
_journal_paper_doi               10.1021/ja994478i
_journal_volume                  122
_journal_year                    2000
_chemical_formula_sum            'C45 H38 B11 Cl6 Fe N4 O2'
_chemical_formula_weight         1054.25
_chemical_name_systematic
;
 ?
;
_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                103.581(10)
_cell_angle_beta                 97.433(9)
_cell_angle_gamma                106.352(6)
_cell_formula_units_Z            2
_cell_length_a                   13.7989(11)
_cell_length_b                   13.8385(9)
_cell_length_c                   13.959(2)
_cell_measurement_temperature    158(2)
_cell_volume                     2431.0(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      158(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0985
_diffrn_reflns_av_sigmaI/netI    0.0610
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5579
_diffrn_reflns_theta_full        49.98
_diffrn_reflns_theta_max         49.98
_diffrn_reflns_theta_min         3.33
_exptl_absorpt_coefficient_mu    5.863
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.585
_exptl_absorpt_correction_type   'Semi-empirical Method'
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_F_000             1070
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.279
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     663
_refine_ls_number_reflns         4930
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0606
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0863P)^2^+4.2886P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1566
_refine_ls_wR_factor_ref         0.1604
_reflns_number_gt                3990
_reflns_number_total             4930
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja994478i_1.cif
_cod_data_source_block           '[Fe(H2O)(TPP)][CB11H6Cl6].H2O'
_cod_database_code               4116009