The family of molecular conductors [(n-Bu)4N]2[M(dcbdt)2]5, M = Cu, Ni, Au; band filling and stacking modulation effects
Lopes, Elsa B.; Alves, Helena; Santos, Isabel C.; Graf, David; Brooks, James S.; Canadell, Enric; Almeida, Manuel; Journal of Materials Chemistry 18 (2008) 2825–; doi:10.1039/b719418h

data_7201917
_publ_section_title
;
 The family of molecular conductors [(n-Bu)4N]2[M(dcbdt)2]5, M = Cu,
 Ni, Au; band filling and stacking modulation effects
;
_journal_issue                   24
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2825
_journal_paper_doi               10.1039/b719418h
_journal_volume                  18
_journal_year                    2008
_chemical_formula_moiety         '2(C16 H36 N), 5(C16 H4 Au N4 S4)'
_chemical_formula_sum            'C112 H92 Au5 N22 S20'
_chemical_formula_weight         3372.11
_chemical_name_common            (n-Bu!4$N)!2$(Au(dcbdt)!2$)!5$!
_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                68.119(9)
_cell_angle_beta                 88.882(8)
_cell_angle_gamma                78.409(9)
_cell_formula_units_Z            1
_cell_length_a                   7.973(4)
_cell_length_b                   17.322(3)
_cell_length_c                   23.171(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      7
_cell_volume                     2903.6(16)
_computing_cell_refinement       'CAD4 Software (Enraf-Nonius,1994) '
_computing_data_collection       'CAD4 Software (Enraf-Nonius,1994) '
_computing_data_reduction        'process-MolEN, (Fair, 1990) '
_computing_molecular_graphics
'SCHAKAL(Keller, 1989),ORTEP3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'cad4-enraf nonius'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0871
_diffrn_reflns_av_sigmaI/netI    0.2273
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            11007
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.85
_diffrn_standards_interval_count 300
_diffrn_standards_interval_time  3600
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    6.713
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.462
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'psi-scan (North,1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.928
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1633
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.428
_refine_diff_density_min         -1.709
_refine_diff_density_rms         0.229
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.885
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     722
_refine_ls_number_reflns         10206
_refine_ls_number_restraints     200
_refine_ls_restrained_S_all      0.876
_refine_ls_R_factor_all          0.2473
_refine_ls_R_factor_gt           0.0801
_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^)+(0.0280P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1242
_reflns_number_gt                3725
_reflns_number_total             10206
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b719418h.txt
_cod_data_source_block           Au295K
_cod_database_code               7201917