Unique Metallic Wires in a Novel Quasi-1D Compound. Synthesis, Crystal and Electronic Structure, and Properties of Ni8Bi8SI
Alexey I. Baranov; Lars A. Kloo; Andrei V. Olenev; Boris A. Popovkin; Anatolii I. Romanenko; Andrei V. Shevelkov; Journal of the American Chemical Society 123 (2001) 12375–12379; doi:10.1021/ja0167001

data_4115838
_publ_contact_author
;
        Boris A. Popovkin
        Inorganic Synthesis Laboratory
        Moscow State University
        Leninskie Gory
        119899 Moscow
        Russia
;
_publ_contact_author_email       popovkin@inorg.chem.msu.ru
_publ_contact_author_fax         '7 095 939-0171'
_publ_contact_author_phone       '7 095 939-3339'
_publ_section_title
;
 Unique Metallic Wires in a Novel Quasi-1D Compound. Synthesis, Crystal
 and Electronic Structure, and Properties of Ni8Bi8SI
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12375
_journal_page_last               12379
_journal_paper_doi               10.1021/ja0167001
_journal_volume                  123
_journal_year                    2001
_chemical_formula_moiety         'Bi8 Ni8 S, I'
_chemical_formula_sum            'Bi8 I Ni8 S'
_chemical_formula_weight         2300.48
_chemical_melting_point          596
_chemical_name_common            'nickel bismuth iodide'
_chemical_name_systematic        'nickel bismuth sulphoiodide'
_space_group_IT_number           75
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4'
_symmetry_space_group_name_H-M   'P 4'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   9.7740(10)
_cell_length_b                   9.7740(10)
_cell_length_c                   4.1970(10)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.25
_cell_measurement_theta_min      12.28
_cell_volume                     400.94(11)
_computing_cell_refinement       'CAD4 (Nonius)'
_computing_data_collection       'CAD4 (Nonius)'
_computing_data_reduction        'SDP (Nonius)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius Cad4F'
_diffrn_measurement_method       \w--2\q
_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  0.1249
_diffrn_reflns_av_sigmaI/netI    0.1193
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            608
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    98.573
_exptl_absorpt_correction_T_max  0.9964
_exptl_absorpt_correction_T_min  0.6593
_exptl_absorpt_correction_type   psi-scans
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    9.528
_exptl_crystal_description       needle
_exptl_crystal_F_000             957
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.015
_refine_diff_density_max         4.688
_refine_diff_density_min         -5.455
_refine_diff_density_rms         1.226
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.09(13)
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     43
_refine_ls_number_reflns         549
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1097
_refine_ls_R_factor_gt           0.0671
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1030P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1594
_refine_ls_wR_factor_ref         0.1780
_reflns_number_gt                395
_reflns_number_total             549
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0167001_s1.cif
_cod_data_source_block           dic146
_cod_original_formula_sum        'Bi8 Ni8 S, I'
_cod_database_code               4115838