Molecular conductors with the common and robust building block (BEDT-TTF)2NP (NP = [FeNO(CN)5]2‒) but different band filling
Simonov, S. V.; Zorina, L. V.; Khasanov, S. S.; Shibaeva, R. P.; Shevyakova, I. Yu.; Buravov, L. I.; Yagubskii, E. B.; Canadell, E.; Journal of Materials Chemistry 16 (2006) 787–; doi:10.1039/b514912f

data_7203158
_publ_section_title
;
 Molecular conductors with the common and robust building block
 (BEDT-TTF)2NP (NP = [FeNO(CN)5]2--) but different band filling
;
_journal_issue                   8
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              787
_journal_paper_doi               10.1039/b514912f
_journal_volume                  16
_journal_year                    2006
_chemical_compound_source        'synthesised by authors, see text'
_chemical_formula_iupac          '2(C10 H8 S8), C5 Fe N6 O'
_chemical_formula_moiety         '2(C10 H8 S8), C5 Fe N6 O'
_chemical_formula_sum            'C25 H16 Fe N6 O S16'
_chemical_formula_weight         985.25
_chemical_name_systematic
;
bis(bis(ethylenedithio)tetrathiafulvalene)(pentacyano-(nitroso)-iron)
;
_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
_cell_angle_alpha                99.91(1)
_cell_angle_beta                 101.54(1)
_cell_angle_gamma                94.59(1)
_cell_formula_units_Z            1
_cell_length_a                   6.686(1)
_cell_length_b                   8.672(1)
_cell_length_c                   16.095(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      16.12
_cell_measurement_theta_min      10.51
_cell_volume                     894.3(2)
_computing_cell_refinement       'CAD-4 (Enraf-Nonius, 1992)'
_computing_data_collection       'CAD-4 (Enraf-Nonius, 1992)'
_computing_data_reduction        'WINGX (Farrugia, 1999)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Nonius CAD-4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0604
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3457
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.40
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 500
_diffrn_standards_interval_time  150
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    1.392
_exptl_absorpt_correction_T_max  0.9529
_exptl_absorpt_correction_T_min  0.6059
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'WINGX (Farrugia, 1999)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.829
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             498
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.566
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3079
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0562
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0619P)^2^+1.0999P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1329
_reflns_number_gt                2087
_reflns_number_total             3079
_reflns_threshold_expression     I>2\sigma(I)
_cod_data_source_file            b514912f.txt
_cod_data_source_block           (1)
_cod_database_code               7203158