Formation of a new (1T) trigonal NbS2 polytype via atmospheric pressure chemical vapour depositionElectronic supplementary information (ESI) available: structure refinements of the NbS2 films and crystallographic data in CIF format. See http://www.rsc.org/suppdata/jm/b3/b315782m/
Carmalt, Claire J.; Manning, Troy D.; Parkin, Ivan P.; Peters, Emily S.; Hector, Andrew L.; Journal of Materials Chemistry 14 (2004) 290–; doi:10.1039/b315782m

data_7204814
_publ_section_title
;
 Formation of a new (1T) trigonal NbS2 polytype via atmospheric
 pressure chemical vapour depositionElectronic supplementary
 information (ESI) available: structure refinements of the NbS2 films
 and crystallographic data in CIF format. See
 http://www.rsc.org/suppdata/jm/b3/b315782m/
;
_journal_issue                   3
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              290
_journal_paper_doi               10.1039/b315782m
_journal_volume                  14
_journal_year                    2004
_chemical_formula_moiety         'Nb S2'
_chemical_formula_structural     'Nb S2'
_chemical_formula_sum            'Nb S2'
_chemical_formula_weight         157.03
_chemical_name_common            '1T niobium disulfide'
_chemical_name_systematic        'niobium disulfide'
_space_group_IT_number           164
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_audit_creation_date             2003-08-22T13:48
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2003-08-22T13:48  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            1
_cell_length_a                   3.420(6)
_cell_length_b                   3.42
_cell_length_c                   5.938(11)
_cell_measurement_temperature    293
_cell_volume                     60.15(15)
_computing_data_collection       PINCER
_computing_structure_refinement
; GSAS General Structure Analysis System, Larson, A C and Von Dreele, R B,
Neutron Scattering Centre, MS-H805, Los Alamos National Laboratory, Los Alamos,
NM (2001).
;
_diffrn_ambient_temperature      293
_diffrn_detector                 'scintillation counter'
_diffrn_detector_type
; Enhanced Dynamic Range scintillation counter (Cockerton and Tanner, 
Adv. X-ray Anal, 1995, 38, 371)
;
_diffrn_measurement_device_type
' Daresury built stage (Tang et al, J Synchrotron Rad, 1998, 69, 1224)'
_diffrn_radiation_polarisn_ratio 0.95
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.2982
_diffrn_source                   synchrotron
_diffrn_source_type              'SRS beamline 2.3'
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 1
 Linear absorption correction
Term =      0.0000    
Correction is not refined.
;
_pd_block_id                     2003-08-22T13:48|1TTRIG||
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location
' UK Synchrotron Radiation Source, Daresbury Laboratory, Cheshire'
_pd_meas_2theta_range_inc        0.05
_pd_meas_2theta_range_max        69.95
_pd_meas_2theta_range_min        10.0
_pd_meas_number_of_points        1200
_pd_meas_scan_method             step
_pd_phase_name                   'NbS2 hexagonal P-3m1'
_pd_prep_pressure                100
_pd_prep_temperature             893
_pd_proc_2theta_range_inc        0.05
_pd_proc_2theta_range_max        69.9413
_pd_proc_2theta_range_min        9.9913
_pd_proc_info_data_reduction
; data contained a large glass background and was corrected by subtracting a
heavily smoothed and normalised glass dataset collected in the same
configuration
;
_pd_proc_info_datetime           2003-08-22T13:48:13
_pd_proc_ls_background_function
;   GSAS Background function number 2 with  6 terms.
 Cosine Fourier series
      1:   -4541.44     2:    8641.89     3:   -5779.38     4:    3008.45    
      5:   -1164.90     6:    261.372    
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   1.27329  h= 0.000  k= 0.000  l= 1.000
 Prefered orientation correction range: Min=   0.48441, Max=   1.43679
;
_pd_proc_ls_profile_function
;
 CW Profile function number 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Peak tails are ignored  where the intensity is below 0.0010 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0520
_pd_proc_ls_prof_wR_expected     0.0477
_pd_proc_ls_prof_wR_factor       0.0652
_pd_proc_number_of_points        1200
_pd_spec_mounting                'thin film on glass substrate'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              'effectively infinite'
_pd_spec_size_thick              0.016
_refine_ls_goodness_of_fit_all   1.38
_refine_ls_matrix_type           full
_refine_ls_number_parameters     15
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.36152
_refine_ls_shift/su_max          0.07
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.186
_reflns_d_resolution_low         5.938
_reflns_limit_h_max              2
_reflns_limit_h_min              0
_reflns_limit_k_max              1
_reflns_limit_k_min              0
_reflns_limit_l_max              5
_reflns_limit_l_min              -5
_reflns_number_observed          25
_cod_data_source_file            b315782m.txt
_cod_data_source_block           1TTRIG_publ
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (18
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (9 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        60.15967
_cod_original_sg_symbol_Hall     'P -3 m 1'
_cod_database_code               7204814
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000