Supramolecular Ni(dmit)2 salts with halopyridinium cations -development of multifunctional molecular conductors with the use of competing supramolecular interactions
Kosaka, Yosuke; Yamamoto, Hiroshi M.; Tajima, Akiko; Nakao, Akiko; Cui, Hengbo; Kato, Reizo; CrystEngComm 15 (2013) 3200–; doi:10.1039/c2ce26841h

data_7209558
_publ_section_title
;
 Supramolecular Ni(dmit)2 salts with halopyridinium cations -development
 of multifunctional molecular conductors with the use of competing
 supramolecular interactions
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              3200
_journal_paper_doi               10.1039/c2ce26841h
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C18 H6 I2 N Ni2 S20 '
_chemical_formula_sum            'C18 H6 I2 N Ni2 S20'
_chemical_formula_weight         1248.66
_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                81.935(10)
_cell_angle_beta                 96.406(11)
_cell_angle_gamma                99.938(11)
_cell_formula_units_Z            2
_cell_length_a                   7.427(2)
_cell_length_b                   11.680(3)
_cell_length_c                   21.199(7)
_cell_measurement_reflns_used    4244
_cell_measurement_temperature    295
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1786.2(9)
_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    SIR97
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.95
_diffrn_measured_fraction_theta_max 0.95
_diffrn_measurement_device_type  MERCURY
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13804
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    3.972
_exptl_absorpt_correction_T_max  0.452
_exptl_absorpt_correction_T_min  0.316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   MERCURY
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    2.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             1206.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.60
_refine_diff_density_min         -1.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5369
_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0038Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1679
_reflns_number_gt                5313
_reflns_number_total             7510
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c2ce26841h.txt
_cod_data_source_block           '__276'
_cod_original_formula_sum        'C18 H6 I2 N Ni2 S20 '
_cod_database_code               7209558