New molecular metals based on BEDO radical cation salts with the square planar Ni(CN)42? anion
Dubrovskii, Alexander D.; Spitsina, Nataliya G.; Buravov, Lev I.; Shilov, Gennadii V.; Dyachenko, Oleg A.; Yagubskii, Eduard B.; Laukhin, Vladimir N.; Canadell, Enric; Journal of Materials Chemistry  (2005) 1248–1254; doi:10.1039/b412580k

data_7203675
_publ_section_title
;
 New molecular metals based on BEDO radical cation salts with the
 square planar Ni(CN)42? anion
;
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1248
_journal_page_last               1254
_journal_paper_doi               10.1039/b412580k
_journal_year                    2005
_chemical_formula_sum            'C26 H22 N4 Ni0.5 O8 S8'
_chemical_formula_weight         804.31
_chemical_name_common
;
tetra(bis(ethylenedioxo)tetrathiafulvalene) tetracyano-nickel
acetonitrile solvate
;
_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                87.03(3)
_cell_angle_beta                 71.53(3)
_cell_angle_gamma                87.70(3)
_cell_formula_units_Z            2
_cell_length_a                   7.1270(10)
_cell_length_b                   19.098(4)
_cell_length_c                   12.535(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1615.6(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'KM-4 (Kuma Diffraction)'
_diffrn_measurement_method       'omega/2 teta'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_sigmaI/netI    0.0815
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6631
_diffrn_reflns_theta_full        80.56
_diffrn_reflns_theta_max         80.56
_diffrn_reflns_theta_min         4.47
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    5.895
_exptl_absorpt_correction_T_max  0.5240
_exptl_absorpt_correction_T_min  0.0750
_exptl_absorpt_correction_type   refdelf
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.471
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.842
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         6479
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      0.841
_refine_ls_R_factor_all          0.1958
_refine_ls_R_factor_gt           0.0748
_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^)+(0.1414P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1832
_refine_ls_wR_factor_ref         0.2091
_reflns_number_gt                2629
_reflns_number_total             6479
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b412580k.txt
_cod_data_source_block           dybr3
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C26 H22 N4 Ni0.50 O8 S8'
_cod_database_code               7203675