Synthesis, crystal structure and properties of the semiconducting salts (TTF)2[Ni(dtcr)2] and (ET)2[Ni(dtcr)2] based on [Ni(dtcr)2] dianions (dtcr = dithiocroconate).
Deplano, Paola; Faulmann, Christophe; Mercuri, Maria Laura; Pilia, Luca; Salidu, Marco; Serpe, Angela; Dalton transactions (Cambridge, England : 2003)  (2006) 2456–2462; doi:10.1039/b600820h

data_7007163
_publ_section_title
;
 Synthesis, crystal structure and properties of the semiconducting
 salts (TTF)2[Ni(dtcr)2] and (ET)2[Ni(dtcr)2] based on [Ni(dtcr)2]
 dianions (dtcr = dithiocroconate).
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2456
_journal_page_last               2462
_journal_paper_doi               10.1039/b600820h
_journal_year                    2006
_chemical_formula_moiety         '2(C10 H8 S8), C10 Ni O6 S4'
_chemical_formula_sum            'C30 H16 Ni O6 S20'
_chemical_formula_weight         1172.34
_chemical_name_systematic
;
?
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.039(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.3700(7)
_cell_length_b                   7.4410(6)
_cell_length_c                   28.278(2)
_cell_measurement_reflns_used    1268
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      30.7
_cell_measurement_theta_min      3.5
_cell_volume                     1947.1(3)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.170.32 (release 06.06.2003 CrysAlis170 VC++)
(compiled Jun 6 2003,13:53:32)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.170.32 (release 06.06.2003 CrysAlis170 VC++)
(compiled Jun 6 2003,13:53:32)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.170.32 (release 06.06.2003 CrysAlis170 VC++)
(compiled Jun 6 2003,13:53:32)
;
_computing_molecular_graphics
'Cameron (Watkin et al., 1996); Ortep3 (Farrugia, 1997); Mercury (CCDC, 2005)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Sir97 (Altomare, 1999)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'XCalibur Oxford Diffraction'
_diffrn_measurement_method       '\f scan '
_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  0.0540
_diffrn_reflns_av_sigmaI/netI    0.0671
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            20052
_diffrn_reflns_theta_full        32.14
_diffrn_reflns_theta_max         32.14
_diffrn_reflns_theta_min         3.10
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.619
_exptl_absorpt_correction_T_max  0.8302
_exptl_absorpt_correction_T_min  0.6053
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.000
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.625
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.896
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         6442
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.896
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0340
_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^)+(0.0233P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0604
_refine_ls_wR_factor_ref         0.0654
_reflns_number_gt                4443
_reflns_number_total             6442
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b600820h.txt
_cod_data_source_block           (ET)2[Ni(dtcroc)2]
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7007163