A tetrastable naphthalenediimide: anion induced charge transfer, single and double electron transfer for combinational logic gates
M. R. Ajayakumar; Geeta Hundal; Pritam Mukhopadhyay; Chem.Commun. 49 (2013) 7684–; doi:10.1039/c3cc43280g

data_7109652
_publ_section_title
;
 A tetrastable naphthalenediimide: anion induced charge transfer, single
 and double electron transfer for combinational logic gates
;
_journal_name_full               Chem.Commun.
_journal_page_first              7684
_journal_paper_doi               10.1039/c3cc43280g
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         ' C28 H14 F6 N4 O4, 4(C4 H8 O)'
_chemical_formula_sum            'C44 H46 F6 N4 O8'
_chemical_formula_weight         872.85
_chemical_name_common            Naphthalenebishydraziimide
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 96.796(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.939(5)
_cell_length_b                   16.079(6)
_cell_length_c                   10.585(4)
_cell_measurement_reflns_used    2086
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.33
_cell_measurement_theta_min      2.32
_cell_volume                     2186.7(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0815
_diffrn_reflns_av_sigmaI/netI    0.1154
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14031
_diffrn_reflns_theta_full        25.46
_diffrn_reflns_theta_max         25.46
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_T_max  0.8872
_exptl_absorpt_correction_T_min  0.7452
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction  
;
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.566
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       0.013(3)
_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   0.976
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         3964
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.2018
_refine_ls_R_factor_gt           0.1315
_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^)+(0.1568P)^2^+19.6384P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3415
_refine_ls_wR_factor_ref         0.3870
_reflns_number_gt                2163
_reflns_number_total             3964
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc43280g.txt
_cod_data_source_block           shelxl
_cod_original_cell_volume        2186.8(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7109652