Hybrid Molecular Material Exhibiting Single-Molecule Magnet Behavior and Molecular Conductivity
Hiraga, Hiroki; Miyasaka, Hitoshi; Nakata, Kazuya; Kajiwara, Takashi; Takaishi, Shinya; Oshima, Yugo; Nojiri, Hiroyuki; Yamashita, Masahiro; Inorganic Chemistry 46 (2007) 9661–9671; doi:10.1021/ic700727n

data_4333335
_publ_section_title
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 Hybrid Molecular Material Exhibiting Single-Molecule Magnet Behavior and
 Molecular Conductivity
;
_journal_issue                   23
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9661
_journal_page_last               9671
_journal_paper_doi               10.1021/ic700727n
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C76 H48 Mn4 N26 O6 Pt4 S16'
_chemical_formula_weight         2934.48
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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                101.549(2)
_cell_angle_beta                 102.531(2)
_cell_angle_gamma                96.167(2)
_cell_formula_units_Z            1
_cell_length_a                   11.8935(9)
_cell_length_b                   12.3996(10)
_cell_length_c                   17.1234(14)
_cell_measurement_temperature    100(2)
_cell_volume                     2385.0(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0670
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24527
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    6.767
_exptl_absorpt_correction_T_max  0.393143
_exptl_absorpt_correction_T_min  0.281212
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.043
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1402
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         3.886
_refine_diff_density_min         -4.508
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         10945
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0320P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0841
_reflns_number_gt                8454
_reflns_number_total             10945
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700727nsup1.cif
_cod_data_source_block           data
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
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_cod_database_code               4333335