An Electrically Conductive Single-Component Donor-Acceptor-Donor Aggregate with Hydrogen-Bonding Lattice.
Hayashi, Mikihiro; Otsubo, Kazuya; Maesato, Mitsuhiko; Komatsu, Tokutaro; Sugimoto, Kunihisa; Fujiwara, Akihiko; Kitagawa, Hiroshi; Inorganic chemistry 55 (2016) 13027–13034; doi:10.1021/acs.inorgchem.6b02301

data_4349286
_publ_section_title
;
 An Electrically Conductive Single-Component Donor-Acceptor-Donor
 Aggregate with Hydrogen-Bonding Lattice.
;
_journal_issue                   24
_journal_name_full               'Inorganic chemistry'
_journal_page_first              13027
_journal_page_last               13034
_journal_paper_doi               10.1021/acs.inorgchem.6b02301
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C10 N4 Ni2 S8'
_chemical_formula_sum            'C10 N4 Ni2 S8'
_chemical_formula_weight         550.04
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                101.311(8)
_cell_angle_beta                 90.999(8)
_cell_angle_gamma                94.437(8)
_cell_formula_units_Z            1
_cell_length_a                   3.950(3)
_cell_length_b                   10.125(7)
_cell_length_c                   13.144(9)
_cell_measurement_reflns_used    1853
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.51
_cell_measurement_theta_min      2.83
_cell_volume                     513.6(6)
_computing_cell_refinement       Unknown
_computing_data_collection       Unknown
_computing_data_reduction        Unknown
_computing_molecular_graphics    'CrystalStructure 4.2'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_structure_refinement  'SHELXL Version 2014/3 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD detector'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5409
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.740
_diffrn_reflns_theta_min         1.581
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.647
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            NONE
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       NONE
_exptl_crystal_F_000             278.00
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.67
_refine_diff_density_min         -0.80
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    undef
_refine_ls_number_parameters     109
_refine_ls_number_reflns         2140
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0651
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1275P)^2^+5.4307P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2061
_refine_ls_wR_factor_ref         0.2302
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1502
_reflns_number_total             2140
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic6b02301_si_001.cif
_cod_data_source_block           MH_140227_1_result
_cod_database_code               4349286
_shelxl_version_number           2014-3
_shelx_res_checksum              10736
_shelx_hkl_checksum              97891