A New Valence Tautomerism Example in an Electroactive Ferrocene Substituted Triphenylmethyl Radical
Imma Ratera; Daniel Ruiz-Molina; Franz Renz; Jürgen Ensling; Klaus Wurst; Concepció Rovira; Philipp Gütlich; Jaume Veciana; Journal of the American Chemical Society 125 (2003) 1462–1463; doi:10.1021/ja0282590

data_4113448
_publ_section_title
;
 A New Valence Tautomerism Example in an Electroactive Ferrocene
 Substituted Triphenylmethyl Radical
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1462
_journal_page_last               1463
_journal_paper_doi               10.1021/ja0282590
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C31.5 H12 Cl15 Fe'
_chemical_formula_weight         978.01
_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                109.200(2)
_cell_angle_beta                 97.008(3)
_cell_angle_gamma                102.408(2)
_cell_formula_units_Z            2
_cell_length_a                   8.8771(4)
_cell_length_b                   14.4198(8)
_cell_length_c                   15.5546(7)
_cell_measurement_reflns_used    9365
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      23.0
_cell_measurement_theta_min      1.0
_cell_volume                     1795.89(16)
_computing_data_collection       'Kappa CCD'
_computing_data_reduction        'DENZO and SCALEPACK'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Kappa CCD'
_diffrn_measurement_method       'phi- and omega-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  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7774
_diffrn_reflns_theta_full        22.00
_diffrn_reflns_theta_max         22.00
_diffrn_reflns_theta_min         1.55
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.562
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_description       plate
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         4408
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0592P)^2^+1.4128P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1137
_reflns_number_gt                3461
_reflns_number_total             4408
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0282590-2_s1.cif
_cod_data_source_block           an
_cod_original_cell_volume        1795.89(15)
_cod_original_formula_sum        'C31.50 H12 Cl15 Fe'
_cod_database_code               4113448