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_7209557
_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_sum            'C18 H6 Br I N Ni2 S20'
_chemical_formula_weight         1201.66
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.836(9)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.218(4)
_cell_length_b                   6.436(1)
_cell_length_c                   76.15(2)
_cell_measurement_reflns_used    8636
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     6953(3)
_computing_data_reduction        'teXsan Ver. 2.0'
_computing_publication_material  'teXsan Ver. 2.0'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      296.2
_diffrn_measured_fraction_theta_full 0.99
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.071
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       98
_diffrn_reflns_limit_l_min       -98
_diffrn_reflns_number            13033
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.0
_exptl_absorpt_coefficient_mu    4.348
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    2.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             4680.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.70
_refine_diff_density_min         -1.42
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     389
_refine_ls_number_reflns         7838
_refine_ls_R_factor_gt           0.0549
_refine_ls_shift/su_max          0.0030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1734
_reflns_number_gt                5884
_reflns_number_total             7838
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            c2ce26841h.txt
_cod_data_source_block           KCE286_smp3_ip1234
_cod_original_cell_volume        6952.7
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_original_formula_sum        'C18 H6 Br I N Ni2 S20 '
_cod_database_code               7209557