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_4125808
_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 H33 Br3 Fe O3 P2'
_chemical_formula_sum            'C22 H33 Br3 Fe O3 P2'
_chemical_formula_weight         703.00
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                82.598(2)
_cell_angle_beta                 82.607(2)
_cell_angle_gamma                69.8490(10)
_cell_formula_units_Z            2
_cell_length_a                   9.5234(3)
_cell_length_b                   11.7435(3)
_cell_length_c                   12.3290(4)
_cell_measurement_reflns_used    27636
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      1.67
_cell_volume                     1278.39(7)
_computing_cell_refinement       'APEX 2'
_computing_data_collection       'Collect package Bruker APEX2'
_computing_data_reduction        'APEX 2'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX II - KappaCCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            27568
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.351
_diffrn_reflns_theta_min         3.147
_exptl_absorpt_coefficient_mu    5.426
_exptl_absorpt_correction_T_max  0.7026
_exptl_absorpt_correction_T_min  0.4967
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker APEX 2'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.826
_exptl_crystal_description       prism
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.589
_refine_diff_density_min         -1.620
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         6359
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0172P)^2^+6.5096P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0883
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5248
_reflns_number_total             6359
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b13050_si_002.cif
_cod_data_source_block           complex5
_cod_database_code               4125808
_shelx_estimated_absorpt_t_min   0.497
_shelx_estimated_absorpt_t_max   0.703
_shelx_res_checksum              79070
_shelx_hkl_checksum              77049