Quasi-1D Cations 1\ιnfty[Ni8Bi8S]n+ of Variable Charge: Infinite Columns 1\ιnfty[Ni8Bi8S]2+ in the Novel Compound Ni8Bi8SI2
Alexey I. Baranov; Lars A. Kloo; Andrei V. Olenev; Boris A. Popovkin; Anatoli I. Romanenko; Inorganic Chemistry 42 (2003) 3988–3993; doi:10.1021/ic0340332

data_4313822
_publ_contact_author
;
         Boris A. Popovkin
         Inorganic Synthesis Laboratory
         Moscow State University
         Leninskie Gory
         119992 Moscow
         Russia
;
_publ_section_title
;
 Quasi-1D Cations 1\\infty[Ni8Bi8S]n+ of Variable Charge: Infinite Columns
 1\\infty[Ni8Bi8S]2+ in the Novel Compound Ni8Bi8SI2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3988
_journal_page_last               3993
_journal_paper_doi               10.1021/ic0340332
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'Bi8 Ni8 S, I2'
_chemical_formula_sum            'Bi8 I2 Ni8 S'
_chemical_formula_weight         2427.38
_chemical_melting_point          ?
_chemical_name_common            'nickel bismuth sulphidoiodide'
_chemical_name_systematic        'nickel bismuth sulphidoiodide'
_space_group_IT_number           58
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_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            2
_cell_length_a                   9.925(2)
_cell_length_b                   21.575(4)
_cell_length_c                   4.1580(10)
_cell_measurement_reflns_used    1182
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.64
_cell_measurement_theta_min      2.20
_cell_volume                     890.4(3)
_computing_cell_refinement       'KappaCCD (Nonius)'
_computing_data_collection       'KappaCCD (Nonius)'
_computing_data_reduction        Denzo
_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 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56090
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0657
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1182
_diffrn_reflns_theta_full        21.64
_diffrn_reflns_theta_max         21.64
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    49.303
_exptl_absorpt_correction_T_max  0.611
_exptl_absorpt_correction_T_min  0.228
_exptl_absorpt_correction_type   semiempirical
_exptl_absorpt_process_details   ScalePack
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    9.054
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2020
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.01
_refine_diff_density_max         5.829
_refine_diff_density_min         -6.054
_refine_diff_density_rms         0.984
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     60
_refine_ls_number_reflns         1182
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0536
_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^)+(0.0532P)^2^+150.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1375
_reflns_number_gt                906
_reflns_number_total             1182
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0340332.cif
_cod_data_source_block           xl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4313822