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_7203159
_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          '3(C10 H8 S8), C5 Fe N6 O, C2 H6 O2'
_chemical_formula_moiety         '3(C10 H8 S8), C5 Fe N6 O, C2 H6 O2'
_chemical_formula_sum            'C37 H30 Fe N6 O3 S24'
_chemical_formula_weight         1431.96
_chemical_name_systematic
;
tris(bis(ethylenedithio)tetrathiafulvalene)(pentacyano-(nitroso)-iron)
ethylene glycole solvate
;
_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                98.894(10)
_cell_angle_beta                 93.169(10)
_cell_angle_gamma                100.273(10)
_cell_formula_units_Z            2
_cell_length_a                   19.481(3)
_cell_length_b                   8.6405(10)
_cell_length_c                   16.441(2)
_cell_measurement_reflns_used    5872
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      31.557
_cell_measurement_theta_min      2.382
_cell_volume                     2680.5(6)
_computing_cell_refinement       'Apex2 V.1.27 (Bruker, 2005)'
_computing_data_collection       'Apex2 V.1.27 (Bruker, 2005)'
_computing_data_reduction
;
Apex2 V.1.27 (Bruker, 2005), 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 0.906
_diffrn_measured_fraction_theta_max 0.752
_diffrn_measurement_device_type  'Bruker X8Apex CCD detector'
_diffrn_measurement_method       'combined \w- and \f-scans'
_diffrn_radiation_monochromator  OSMIC
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0501
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            27538
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         32.71
_diffrn_reflns_theta_min         1.26
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.262
_exptl_absorpt_correction_T_max  0.9691
_exptl_absorpt_correction_T_min  0.6664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
based on intensities of measured equivalent reflections, SADABS
(Sheldrick, 1996)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.581
_refine_diff_density_min         -0.557
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         14818
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0750P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1168
_refine_ls_wR_factor_ref         0.1356
_reflns_number_gt                8731
_reflns_number_total             14818
_reflns_threshold_expression     I>2\sigma(I)
_cod_data_source_file            b514912f.txt
_cod_data_source_block           (2)
_cod_database_code               7203159