The Ferraquinone-Ferrahydroquinone Couple: Combining Quinonic and Metal-Based Reactivity.
Dauth, Alexander; Gellrich, Urs; Diskin-Posner, Yael; Ben-David, Yehoshoa; Milstein, David; Journal of the American Chemical Society 139 (2017) 2799–2807; doi:10.1021/jacs.6b13050

data_4125806
_publ_section_title
;
 The Ferraquinone-Ferrahydroquinone Couple: Combining Quinonic and
 Metal-Based Reactivity.
;
_journal_issue                   7
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2799
_journal_page_last               2807
_journal_paper_doi               10.1021/jacs.6b13050
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         'C22 H36 Fe O3 P2'
_chemical_formula_sum            'C22 H36 Fe O3 P2'
_chemical_formula_weight         466.30
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90.06(3)
_cell_angle_gamma                90
_cell_formula_units_Z            24
_cell_length_a                   11.142(2)
_cell_length_b                   36.046(7)
_cell_length_c                   36.238(7)
_cell_measurement_reflns_used    58436
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.077
_cell_measurement_theta_min      1.794
_cell_volume                     14554(5)
_computing_cell_refinement       CrysAlisPro
_computing_data_collection       MXCube
_computing_data_reduction        CrysAlisPro
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SIR-2004
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.920
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  'ESRF ID-29'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_wavelength     0.800
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_Laue_measured_fraction_full 0.920
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            58436
_diffrn_reflns_point_group_measured_fraction_full 0.920
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        28.070
_diffrn_reflns_theta_max         28.070
_diffrn_reflns_theta_min         1.794
_exptl_absorpt_coefficient_mu    1.074
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_description       plate
_exptl_crystal_F_000             5952
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.567
_refine_diff_density_min         -1.043
_refine_diff_density_rms         0.122
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.484(8)
_refine_ls_extinction_coef       0.0411(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3791
_refine_ls_number_reflns         38914
_refine_ls_number_restraints     1514
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.0991
_refine_ls_R_factor_gt           0.0933
_refine_ls_shift/su_max          0.096
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1965P)^2^+2.7217P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2589
_refine_ls_wR_factor_ref         0.2746
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    0.920
_reflns_Friedel_fraction_max     0.920
_reflns_number_gt                33394
_reflns_number_total             38914
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b13050_si_002.cif
_cod_data_source_block           complex2
_cod_database_code               4125806
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.712
_shelx_estimated_absorpt_t_max   0.948
_shelx_res_checksum              85140
_shelx_hkl_checksum              51877