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_7203676
_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            'C30 H29 N2 Ni0.5 O13 S10'
_chemical_formula_weight         975.51
_chemical_name_common
;
penta(bis(ethylenedioxo)tetrathiafulvalene) tetracyano-nickel
ethylene glycol 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                71.94(3)
_cell_angle_beta                 84.40(3)
_cell_angle_gamma                88.88(3)
_cell_formula_units_Z            2
_cell_length_a                   17.542(4)
_cell_length_b                   10.415(2)
_cell_length_c                   10.928(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1889.0(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_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  0.0171
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8196
_diffrn_reflns_theta_full        80.47
_diffrn_reflns_theta_max         80.47
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    6.257
_exptl_absorpt_correction_T_max  0.5501
_exptl_absorpt_correction_T_min  0.0915
_exptl_absorpt_correction_type   refdelf
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1002
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.799
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.907
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         7790
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      0.903
_refine_ls_R_factor_all          0.1270
_refine_ls_R_factor_gt           0.0674
_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^)+(0.1574P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1864
_refine_ls_wR_factor_ref         0.2099
_reflns_number_gt                4214
_reflns_number_total             7790
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b412580k.txt
_cod_data_source_block           dybr4
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C30 H29 N2 Ni0.50 O13 S10'
_cod_database_code               7203676