Spin-reconstructed proton-coupled electron transfer in a ferrocene-nickeladithiolene hybrid.
Tanushi, Akira; Kusamoto, Tetsuro; Hattori, Yohei; Takada, Kenji; Nishihara, Hiroshi; Journal of the American Chemical Society 137 (2015) 6448–6451; doi:10.1021/jacs.5b02118

data_4123620
_publ_section_title
;
 Spin-reconstructed proton-coupled electron transfer in a
 ferrocene-nickeladithiolene hybrid.
;
_journal_issue                   20
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6448
_journal_page_last               6451
_journal_paper_doi               10.1021/jacs.5b02118
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'C41 H33 Cl3 Fe Ni P2 S6'
_chemical_formula_sum            'C41 H33 Cl3 Fe Ni P2 S6'
_chemical_formula_weight         1000.93
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   17.169(2)
_cell_length_b                   25.297(3)
_cell_length_c                   9.6723(11)
_cell_measurement_reflns_used    14127
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.21
_cell_volume                     4200.9(8)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      113
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            32437
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.389
_exptl_absorpt_correction_T_max  0.870
_exptl_absorpt_correction_T_min  0.758
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2040.00
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.430
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  3970 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.007(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     487
_refine_ls_number_reflns         9066
_refine_ls_number_restraints     1
_refine_ls_R_factor_gt           0.0257
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[?^2^(Fo^2^)+(0.0226P)^2^+1.3881P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0573
_reflns_number_gt                8782
_reflns_number_total             9066
_reflns_threshold_expression     F^2^>2.0?(F^2^)
_cod_data_source_file            ja5b02118_si_002.cif
_cod_data_source_block           20130612-FcS4dtNidppe
_cod_depositor_comments          'Adding full bibliography for 4123620.cif.'
_cod_original_cell_volume        4201.1(9)
_cod_database_code               4123620