A New Quasi-One-Dimensional Ternary Chalcogenide: Synthesis, Crystal Structure, and Electronic Structure of Nb1+xV1-xS5 (x= 0.18)
Hoseop Yun; Geanha Ryu; Stephen Lee; Roald Hoffmann; Inorganic Chemistry 42 (2003) 2253–2260; doi:10.1021/ic0205334

data_4313419
_publ_section_title
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 A New Quasi-One-Dimensional Ternary Chalcogenide: Synthesis, Crystal
 Structure, and Electronic Structure of Nb1+xV1-xS5 (x= 0.18)
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2253
_journal_page_last               2260
_journal_paper_doi               10.1021/ic0205334
_journal_volume                  42
_journal_year                    2003
_chemical_compound_source        'synthesized by the authors, see text.'
_chemical_formula_sum            'Nb1.18 S5 V0.82'
_chemical_formula_weight         212.04
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.82(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.881(4)
_cell_length_b                   3.329(1)
_cell_length_c                   8.775(3)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.0
_cell_measurement_theta_min      10.0
_cell_volume                     261.98(17)
_computing_cell_refinement
'Mac Science MXC3 (Mac Science Corporation, 1994)'
_computing_data_collection
'Mac Science MXC3 (Mac Science Corporation, 1994)'
_computing_data_reduction
'Mac Science MXC3 (Mac Science Corporation, 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'MAC Science MXC3'
_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  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            621
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        'no decay, variation 1.5'
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    5.871
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.816
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(de Meulenaer, 1965)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.956
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             295
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.016
_refine_diff_density_max         2.083
_refine_diff_density_min         -1.713
_refine_diff_density_rms         0.307
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         588
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0532P)^2^+6.5384P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1140
_refine_ls_wR_factor_ref         0.1171
_reflns_number_gt                520
_reflns_number_total             588
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0205334.cif
_cod_data_source_block           Nb(1+x)V(1-x)S5
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0532P)^2^+6.5384P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0532P)^2^+6.5384P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        261.96(17)
_cod_original_formula_sum        'Nb1.18 S5.00 V0.82'
_cod_database_code               4313419