A biferrocenium salt containing paramagnetic tetracyanoquinodimethane hexamers: charge disproportionation via donor-acceptor interactions
Tomoyuki Mochid; Yusuke Funasako; Kazuyuki Takahashi; Makoto Inokuchi; Takahiro Sakurai; Shohei Ikeda; Hitoshi Ohta; Hatsumi Mori; Mikio Uruichi; Chem.Commun. 50 (2014) 13370–; doi:10.1039/C4cc06888B

data_7115861
_publ_section_title
;
 A biferrocenium salt containing paramagnetic tetracyanoquinodimethane
 hexamers: charge disproportionation via donor-acceptor interactions
;
_journal_name_full               Chem.Commun.
_journal_page_first              13370
_journal_paper_doi               10.1039/C4cc06888B
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         '2(C30 H38 Fe2), 7(C12 H3 Cl N4)'
_chemical_formula_sum            'C144 H97 Cl7 Fe4 N28'
_chemical_formula_weight         2691.05
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                86.044(6)
_cell_angle_beta                 79.030(6)
_cell_angle_gamma                71.980(7)
_cell_formula_units_Z            1
_cell_length_a                   10.484(5)
_cell_length_b                   16.267(7)
_cell_length_c                   19.578(9)
_cell_measurement_reflns_used    3526
_cell_measurement_temperature    90
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.48
_cell_volume                     3117(2)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0947
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15027
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.06
_exptl_absorpt_coefficient_mu    0.673
_exptl_absorpt_correction_T_max  0.9933
_exptl_absorpt_correction_T_min  0.8908
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.597
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     835
_refine_ls_number_reflns         10838
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1218
_refine_ls_R_factor_gt           0.0848
_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^)+(0.1341P)^2^+4.1024P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2101
_refine_ls_wR_factor_ref         0.2358
_reflns_number_gt                7486
_reflns_number_total             10838
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc06888b2.cif
_cod_data_source_block           npcl
_cod_database_code               7115861