Evidence of the Chemical Uniaxial Strain Effect on Electrical Conductivity in the Spin-Crossover Conducting Molecular System: [FeIII(qnal)2][Pd(dmit)2]5.Acetone
Kazuyuki Takahashi; Heng-Bo Cui; Yoshinori Okano; Hayao Kobayashi; Hatsumi Mori; Hiroyuki Tajima; Yasuaki Einaga; Osamu Sato; Journal of the American Chemical Society 130 (2008) 6688–6689; doi:10.1021/ja801585r

data_4107823
_publ_contact_author_email       ktaka@issp.u-tokyo.ac.jp
_publ_contact_author_fax         +81-4-7136-3410
_publ_contact_author_name        'Kazuyuki Takahashi'
_publ_contact_author_phone       +81-4-7136-3410
_publ_section_title
;
 Evidence of the Chemical Uniaxial Strain Effect on Electrical
 Conductivity in the Spin-Crossover Conducting Molecular System:
 [FeIII(qnal)2][Pd(dmit)2]5.Acetone
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6688
_journal_page_last               6689
_journal_paper_doi               10.1021/ja801585r
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C73 H32 Fe N4 O3 Pd5 S50 '
_chemical_formula_sum            'C73 H32 Fe N4 O3 Pd5 S50'
_chemical_formula_weight         3203.93
_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'
_audit_creation_date             2008-02-29
_audit_creation_method           'by CrystalStructure 3.8'
_cell_angle_alpha                96.675(6)
_cell_angle_beta                 96.970(6)
_cell_angle_gamma                105.531(6)
_cell_formula_units_Z            2
_cell_length_a                   13.780(4)
_cell_length_b                   15.634(4)
_cell_length_c                   24.966(5)
_cell_measurement_reflns_used    8896
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     5081(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.053
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            55917
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    2.083
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.094
_exptl_crystal_description       platelet
_exptl_crystal_F_000             3156.00
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.99
_refine_diff_density_min         -1.09
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     1257
_refine_ls_number_reflns         11199
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.0013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0001Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0888
_reflns_number_gt                11005
_reflns_number_total             22747
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja801585r-file001.cif
_cod_data_source_block           '__[Fe(qnal)2][Pd(dmit)2]5_Acetone_293K'
_cod_original_formula_sum        'C73 H32 Fe N4 O3 Pd5 S50 '
_cod_database_code               4107823