Supramolecular Rotators of (Aniliniums)([18]crown-6) in Electrically Conducting [Ni(dmit)2] Crystals
Norihisa Hoshino; Yuuya Yoshii; Masaki Aonuma; Kazuya Kubo; Takayoshi Nakamura; Tomoyuki Akutagawa; Inorganic Chemistry 51 (2012) 12968–12975; doi:10.1021/ic302093b

data_4331206
_publ_section_title
;
 Supramolecular Rotators of (Aniliniums)([18]crown-6) in Electrically
 Conducting [Ni(dmit)2] Crystals
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12968
_journal_page_last               12975
_journal_paper_doi               10.1021/ic302093b
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C36 H31 F N Ni3 O6 S30'
_chemical_formula_sum            'C36 H31 F N Ni3 O6 S30'
_chemical_formula_weight         1730.54
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                78.756(17)
_cell_angle_beta                 83.379(17)
_cell_angle_gamma                66.745(16)
_cell_formula_units_Z            2
_cell_length_a                   11.239(5)
_cell_length_b                   12.721(7)
_cell_length_c                   24.142(10)
_cell_measurement_reflns_used    14020
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.02
_cell_volume                     3108(3)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            30338
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.954
_exptl_absorpt_correction_T_max  0.676
_exptl_absorpt_correction_T_min  0.330
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.849
_exptl_crystal_description       block
_exptl_crystal_F_000             1750.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.310
_refine_diff_density_min         -0.730
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     694
_refine_ls_number_reflns         14085
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0638
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0989P)^2^+0.7712P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2238
_reflns_number_gt                6724
_reflns_number_total             14085
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic302093b_si_003_4.cif
_cod_data_source_block           ofaniline
_cod_database_code               4331206