Spin-crossover behavior and electrical conduction property in iron(ii) complexes with tetrathiafulvalene moieties.
Nihei, Masayuki; Takahashi, Nobukazu; Nishikawa, Hiroyuki; Oshio, Hiroki; Dalton transactions (Cambridge, England : 2003) 40 (2011) 2154–2156; doi:10.1039/c0dt01092h

data_7014719
_publ_section_title
;
 Spin-crossover behavior and electrical conduction property in iron(ii)
 complexes with tetrathiafulvalene moieties.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2154
_journal_page_last               2156
_journal_paper_doi               10.1039/c0dt01092h
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C122 H62 B2 F8 Fe2 N38 Ni4 S32'
_chemical_formula_weight         3606.18
_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                89.772(2)
_cell_angle_beta                 83.344(2)
_cell_angle_gamma                74.195(2)
_cell_formula_units_Z            1
_cell_length_a                   13.828(2)
_cell_length_b                   15.156(2)
_cell_length_c                   18.255(3)
_cell_measurement_reflns_used    1023
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      23.01
_cell_measurement_theta_min      2.77
_cell_volume                     3654.9(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      300(2)
_diffrn_detector_area_resol_mean 8.366[pixels/mm]
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0594
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14934
_diffrn_reflns_theta_full        23.30
_diffrn_reflns_theta_max         23.30
_diffrn_reflns_theta_min         2.25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  510
_diffrn_standards_number         148
_exptl_absorpt_coefficient_mu    1.228
_exptl_absorpt_correction_T_max  0.9411
_exptl_absorpt_correction_T_min  0.7912
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1818
_exptl_crystal_size_max          0.20
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_exptl_crystal_size_min          0.05
_refine_diff_density_max         4.338
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     965
_refine_ls_number_reflns         10226
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0779
_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^)+(0.1671P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2196
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_reflns_number_gt                6340
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01092H.TXT
_cod_data_source_block           dc2ebf
_cod_original_cell_volume        3654.8(9)
_cod_original_sg_symbol_H-M      P-1
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