A simple nickel bis(dithiolene) complex as an excellent n-type molecular semiconductor for field-effect transistors
Li Qu; Jingui Qin; Chem.Commun. 48 (2012) 9965–; doi:10.1039/c2cc33445c

data_7108406
_publ_section_title
;
 A simple nickel bis(dithiolene) complex as an excellent n-type molecular
 semiconductor for field-effect transistors
;
_journal_name_full               Chem.Commun.
_journal_page_first              9965
_journal_paper_doi               10.1039/c2cc33445c
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C103 H85.5 Ag2 Au6 B4 F16 N6.5 P6 S2'
_chemical_formula_weight         3409.00
_chemical_name_systematic
;
?
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   47.6833(12)
_cell_length_b                   72.663(3)
_cell_length_c                   13.6472(5)
_cell_measurement_temperature    173(2)
_cell_volume                     47285(3)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Gemini S Ultra'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0978
_diffrn_reflns_av_sigmaI/netI    0.1323
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       86
_diffrn_reflns_limit_k_min       -74
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            35689
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    7.927
_exptl_absorpt_correction_T_max  0.7969
_exptl_absorpt_correction_T_min  0.1281
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET)
(compiled Apr 27 2007,17:53:11)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.915
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             25648
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.660
_refine_diff_density_min         -1.620
_refine_diff_density_rms         0.217
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.003(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1205
_refine_ls_number_reflns         16789
_refine_ls_number_restraints     463
_refine_ls_restrained_S_all      0.916
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0499
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0492P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1125
_reflns_number_gt                11548
_reflns_number_total             16789
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc33445c.txt
_cod_data_source_block           2a
_cod_original_sg_symbol_H-M      Fdd2
_cod_original_formula_sum        'C103 H85.50 Ag2 Au6 B4 F16 N6.50 P6 S2'
_cod_database_code               7108406