Building Multistate Redox-Active Architectures Using Metal-Complex Functionalized Perylene Bis-imides
Gudrun Goretzki; E. Stephen Davies; Stephen P. Argent; John E. Warren; Alexander J. Blake; Neil R. Champness; Inorganic Chemistry 48 (2009) 10264–10274; doi:10.1021/ic901379d

data_4303489
_publ_section_title
;
Building Multistate Redox-Active Architectures Using Metal-Complex
Functionalized Perylene Bis-imides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10264
_journal_page_last               10274
_journal_paper_doi               10.1021/ic901379d
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C52 H42 Fe2 N2 O4'
_chemical_formula_sum            'C52 H42 Fe2 N2 O4'
_chemical_formula_weight         870.57
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'enCIFer editing of SHELXL97 CIF output'
_cell_angle_alpha                90.00
_cell_angle_beta                 117.241(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.9591(9)
_cell_length_b                   15.4042(3)
_cell_length_c                   21.1507(6)
_cell_measurement_reflns_used    10445
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.9
_cell_volume                     8968.0(4)
_computing_cell_refinement       'COLLECT; DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO; COLLECT'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type
'Bruker-Nonius 95mm CCD camera on \k-goniostat'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_av_sigmaI/netI    0.091
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            50313
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    0.693
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10 (Sheldrick, G.M., 2003)'
_exptl_crystal_colour            'Opaque Dark Red'
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             3616
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.86
_refine_diff_density_min         -1.70
_refine_diff_density_rms         0.18
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.16(2)
_refine_ls_extinction_coef       0.0070(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1011
_refine_ls_number_reflns         19403
_refine_ls_number_restraints     1449
_refine_ls_restrained_S_all      1.01
_refine_ls_R_factor_all          0.108
_refine_ls_R_factor_gt           0.0966
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.173P)^2^+29.58P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.259
_refine_ls_wR_factor_ref         0.269
_reflns_number_gt                16352
_reflns_number_total             19403
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic901379d_si_002_1.cif
_cod_data_source_block           pyfery
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4303489