Metal-Interrupted Perylene Diimide: Toward a New Class of Tunable n-Type Inorganic-Organic Hybrid Semiconductors
Kate R. Edelman; Bradley J. Holliday; Inorganic Chemistry 49 (2010) 6787–6789; doi:10.1021/ic100785r

data_4316135
_publ_section_title
;
 Metal-Interrupted Perylene Diimide: Toward a New Class of Tunable n-Type
 Inorganic-Organic Hybrid Semiconductors
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6787
_journal_page_last               6789
_journal_paper_doi               10.1021/ic100785r
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety
'C51, H46, N4, Ni, O6', 'C3, H7, N, O', 'H2, O'
_chemical_formula_sum            'C54 H55 N5 Ni O8'
_chemical_formula_weight         960.734
_chemical_melting_point          347.6
_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                107.225(2)
_cell_angle_beta                 94.799(3)
_cell_angle_gamma                104.624(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6700(4)
_cell_length_b                   14.0580(7)
_cell_length_c                   18.1070(10)
_cell_measurement_reflns_used    5724
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.0
_cell_volume                     2241.2(2)
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_data_reduction
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_molecular_graphics    'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1657
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7735
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    0.498
_exptl_absorpt_correction_T_max  0.9803
_exptl_absorpt_correction_T_min  0.8856
_exptl_absorpt_process_details
;
(see. N.W. Alcock (1970). Cryst. Computing, p271)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.925
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         7735
_refine_ls_number_restraints     392
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.1727
_refine_ls_R_factor_gt           0.0816
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1086P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1909
_refine_ls_wR_factor_ref         0.2209
_reflns_number_gt                3838
_reflns_number_total             7735
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100785r_si_002.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        2241.24(19)
_cod_database_code               4316135