Ferrocenyl Diquat Derivatives: Nonlinear Optical Activity, Multiple Redox States, and Unusual Reactivity
Coe, Benjamin J.; Fielden, John; Foxon, Simon P.; Asselberghs, Inge; Clays, Koen; Van Cleuvenbergen, Stijn; Brunschwig, Bruce S.; Organometallics 30 (2011) 5731–; doi:10.1021/om200604f

data_4065172
_publ_section_title
;
 Ferrocenyl Diquat Derivatives: Nonlinear Optical Activity, Multiple Redox
 States, and Unusual Reactivity
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              5731
_journal_paper_doi               10.1021/om200604f
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C37 H34 Fe2 N2, C F3 S O3, P F6'
_chemical_formula_sum            'C38 H34 F9 Fe2 N2 O3 P S'
_chemical_formula_weight         912.41
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 112.690(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.2573(18)
_cell_length_b                   9.4309(7)
_cell_length_c                   18.2553(14)
_cell_measurement_reflns_used    4629
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.66
_cell_measurement_theta_min      3.09
_cell_volume                     3535.3(5)
_computing_cell_refinement       'Bruker SAINT v7.56a'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT v7.56a'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Advanced Light Source station 11.3.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18726
_diffrn_reflns_theta_full        33.63
_diffrn_reflns_theta_max         33.63
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    1.279
_exptl_absorpt_correction_T_max  0.9936
_exptl_absorpt_correction_T_min  0.8936
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS 2008/1 Bruker AXS Madison WI USA'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         5312
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0542P)^2^+1.3935P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.0980
_reflns_number_gt                4033
_reflns_number_total             5312
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200604f_si_002.cif
_cod_data_source_block           '[6][PF6][OTf]'
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4065172