Electrical Conductivity Modulation Coupled to a High-Spin−Low-Spin Conversion in the Molecular System [FeIII(qsal)2][Ni(dmit)2]3·CH3CN·H2O
Takahashi, Kazuyuki; Cui, Heng-Bo; Okano, Yoshinori; Kobayashi, Hayao; Einaga, Yasuaki; Sato, Osamu; Inorganic Chemistry 45 (2006) 5739–5741; doi:10.1021/ic060852l

data_4332798
_publ_section_title
;
 Electrical Conductivity Modulation Coupled to a High-Spin&#x2212;Low-Spin
 Conversion in the Molecular System
 [FeIII(qsal)2][Ni(dmit)2]3&#x00B7;CH3CN&#x00B7;H2O
;
_journal_issue                   15
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5739
_journal_page_last               5741
_journal_paper_doi               10.1021/ic060852l
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C52 H27 Fe N5 Ni3 O3 S30 '
_chemical_formula_sum            'C52 H27 Fe N5 Ni3 O3 S30'
_chemical_formula_weight         1963.56
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                68.242(7)
_cell_angle_beta                 84.900(8)
_cell_angle_gamma                76.956(8)
_cell_formula_units_Z            4
_cell_length_a                   12.5203(5)
_cell_length_b                   22.94040(10)
_cell_length_c                   26.8278(5)
_cell_measurement_reflns_used    6438
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     6971.8(5)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR2002
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.924
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.063
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            51720
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.949
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.797
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.871
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             3952.00
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.51
_refine_diff_density_min         -0.52
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     1146
_refine_ls_number_reflns         8264
_refine_ls_R_factor_gt           0.0618
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0054Fo^2^ + 1.0000\s(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0913
_reflns_number_gt                8264
_reflns_number_total             29548
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic060852lsup1.cif
_cod_data_source_block           '__1to37_40s'
_cod_original_cell_volume        6971.8(3)
_cod_original_formula_sum        'C52 H27 Fe N5 Ni3 O3 S30 '
_cod_database_code               4332798