One electron oxidation of triferrocenylmethanol: synthesis, metal atom dynamics, electron delocalization, and the crystal structure of [Fc3COH](+) PF6⁻.
Butenschön, Holger; Ma, Jingxiang; Daniliuc, Constantin G.; Nowik, Israel; Herber, Rolfe H.; Dalton transactions (Cambridge, England : 2003) 40 (2011) 3671–3676; doi:10.1039/c0dt01248c

data_7015141
_publ_section_title
;
 One electron oxidation of triferrocenylmethanol: synthesis, metal atom
 dynamics, electron delocalization, and the crystal structure of
 [Fc3COH](+) PF6&#x207B;.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3671
_journal_page_last               3676
_journal_paper_doi               10.1039/c0dt01248c
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C32 H30 Cl2 F6 Fe3 O P'
_chemical_formula_weight         813.98
_chemical_name_systematic
;
?
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 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                 97.289(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7296(2)
_cell_length_b                   25.7495(4)
_cell_length_c                   11.2096(2)
_cell_measurement_reflns_used    28449
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.8253
_cell_measurement_theta_min      3.4298
_cell_volume                     3071.98(9)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.46 (release 27-08-2009 CrysAlis171 .NET)
(compiled Aug 27 2009,17:19:36)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.46 (release 27-08-2009 CrysAlis171 .NET)
(compiled Aug 27 2009,17:19:36)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.46 (release 27-08-2009 CrysAlis171 .NET)
(compiled Aug 27 2009,17:19:36)
;
_computing_molecular_graphics    'BRUKER XP'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3543
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Xcalibur, Atlas, Nova'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            43728
_diffrn_reflns_theta_full        72.50
_diffrn_reflns_theta_max         76.00
_diffrn_reflns_theta_min         3.43
_exptl_absorpt_coefficient_mu    13.874
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62189
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.46 (release 27-08-2009 CrysAlis171 .NET)
(compiled Aug 27 2009,17:19:36)
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1644
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.888
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.007(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment
;
The hydrogens of the OH groups were refined freely, others riding.
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     835
_refine_ls_number_reflns         10257
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0671P)^2^+2.3404P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1131
_reflns_number_gt                9506
_reflns_number_total             10257
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01248c.txt
_cod_data_source_block           mima08
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               7015141