Inorganic single wall nanotubes of SbPS(4-x)Se(x) (0 < or = x < or = 3) with tunable band gap.
Malliakas, Christos D; Kanatzidis, Mercouri G; Journal of the American Chemical Society 128 (2006) 6538–6539; doi:10.1021/ja057943m

data_4101248
_publ_section_title
;
 Inorganic single wall nanotubes of SbPS(4-x)Se(x) (0 &lt; or = x &lt;
 or = 3) with tunable band gap.
;
_journal_issue                   20
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6538
_journal_page_last               6539
_journal_paper_doi               10.1021/ja057943m
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'P S4 Sb'
_chemical_formula_weight         280.96
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.09(2)
_cell_angle_beta                 90.065(19)
_cell_angle_gamma                91.76(2)
_cell_formula_units_Z            12
_cell_length_a                   6.2719(14)
_cell_length_b                   13.059(4)
_cell_length_c                   22.493(6)
_cell_measurement_reflns_used    6385
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      1.80
_cell_volume                     1841.4(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_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  0.0946
_diffrn_reflns_av_sigmaI/netI    0.1373
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6385
_diffrn_reflns_theta_full        20.00
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    5.968
_exptl_absorpt_correction_T_max  0.4711
_exptl_absorpt_correction_T_min  0.2893
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    3.040
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Fiber-like
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.003
_refine_diff_density_max         8.403
_refine_diff_density_min         -1.747
_refine_diff_density_rms         0.584
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.222
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         3287
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.222
_refine_ls_R_factor_all          0.1512
_refine_ls_R_factor_gt           0.1170
_refine_ls_shift/su_max          0.939
_refine_ls_shift/su_mean         0.078
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1430P)^2^+4.5456P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2657
_refine_ls_wR_factor_ref         0.2808
_reflns_number_gt                2126
_reflns_number_total             3287
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja057943msi20060130_013409.cif
_cod_data_source_block           sbps4s
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4101248