#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/48/7204814.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7204814
loop_
_publ_author_name
'Carmalt, Claire J.'
'Manning, Troy D.'
'Parkin, Ivan P.'
'Peters, Emily S.'
'Hector, Andrew L.'
_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
#BEGIN Tags that were not found in dictionaries:
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -y,x-y,+z
3 y-x,-x,+z
4 y-x,+y,+z
5 -y,-x,+z
6 +x,x-y,+z
-1 -x,-y,-z
-2 +y,y-x,-z
-3 x-y,+x,-z
-4 x-y,-y,-z
-5 +y,+x,-z
-6 -x,y-x,-z
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
NB Nb1 0.0 0.0 0.0 1.0 Uiso 0.035(4) 1
S S2 0.33333 0.66667 0.2491(29) 1.0 Uiso 0.016(6) 2
loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
NB 1.0 -0.248 2.482 17.6142 1.18865 12.0144 11.7660 4.04183 0.20479 3.53346
69.7957 3.75591 International_Tables_Vol_C
S 2.0 0.319 0.557 6.90530 1.46790 5.20340 22.2151 1.43790 0.25360 1.58630
56.1720 0.86690 International_Tables_Vol_C
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Nb1 S2 87.8(5) 1_445 . 1_545 n
S2 Nb1 S2 87.8(5) 1_445 . 1_555 n
S2 Nb1 S2 92.2(5) 1_445 . -1_555 n
S2 Nb1 S2 92.2(5) 1_445 . -1_565 n
S2 Nb1 S2 179.9604 1_445 . -1_665 n
S2 Nb1 S2 87.8(5) 1_545 . 1_555 n
S2 Nb1 S2 92.2(5) 1_545 . -1_555 n
S2 Nb1 S2 179.9604 1_545 . -1_565 n
S2 Nb1 S2 92.2(5) 1_545 . -1_665 n
S2 Nb1 S2 179.9657 1_555 . -1_555 n
S2 Nb1 S2 92.2(5) 1_555 . -1_565 n
S2 Nb1 S2 92.2(5) 1_555 . -1_665 n
S2 Nb1 S2 87.8(5) -1_555 . -1_565 n
S2 Nb1 S2 87.8(5) -1_555 . -1_665 n
S2 Nb1 S2 87.8(5) -1_565 . -1_665 n
Nb1 S2 Nb1 87.8(5) 1_555 . 1_565 n
Nb1 S2 Nb1 87.8(5) 1_555 . 1_665 n
Nb1 S2 Nb1 87.8(5) 1_565 . 1_665 n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nb1 S2 2.467(11) . 1_445 n
Nb1 S2 2.467(11) . 1_545 n
Nb1 S2 2.467(11) . 1_555 n
Nb1 S2 2.467(11) . -1_555 n
Nb1 S2 2.467(11) . -1_565 n
Nb1 S2 2.467(11) . -1_665 n
S2 Nb1 2.467(11) . 1_555 n
S2 Nb1 2.467(11) . 1_565 n
S2 Nb1 2.467(11) . 1_665 n
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
403.0 0.0 419.35464 .
433.0 0.002309 419.29742 421.64706
413.0 0.002421 419.23950 421.67651
388.0 0.002577 419.18204 421.71176
423.0 0.002364 419.12347 421.75119
393.0 0.002545 419.06531 421.79660
383.0 0.002611 419.00751 421.84879
425.0 0.002353 418.94952 421.90741
396.0 0.002525 418.89066 421.97256
401.0 0.002494 418.83240 422.04605
424.0 0.002358 418.77374 422.12778
437.0 0.002288 418.71478 422.21860
385.0 0.002597 418.65604 422.31970
373.0 0.002681 418.59708 422.43185
414.0 0.002415 418.53809 422.55609
392.0 0.002551 418.47919 422.69388
408.0 0.002451 418.41977 422.84549
422.0 0.002370 418.36069 423.01395
423.0 0.002364 418.30118 423.19980
409.0 0.002445 418.24225 423.40591
425.0 0.002353 418.18216 423.63269
422.0 0.002370 418.12265 423.88489
449.0 0.002227 418.06308 424.16406
437.0 0.002288 418.00385 424.47406
405.0 0.002469 417.94397 424.81766
442.0 0.002262 417.88440 425.20035
436.0 0.002294 417.82407 425.62643
437.0 0.002288 417.76422 426.10199
402.0 0.002488 417.70422 426.63461
424.0 0.002358 417.64377 427.23135
450.0 0.002222 417.58359 427.90289
480.0 0.002083 417.52344 428.66101
444.0 0.002252 417.46365 429.51944
479.0 0.002088 417.40323 430.49451
440.0 0.002273 417.34311 431.60745
443.0 0.002257 417.28241 432.88278
459.0 0.002179 417.22253 434.35312
460.0 0.002174 417.16150 436.05499
463.0 0.002160 417.10162 438.04047
484.0 0.002066 417.04065 440.36905
487.0 0.002053 416.98087 443.12314
519.0 0.001927 416.91946 446.40521
496.0 0.002016 416.85941 450.35678
501.0 0.001996 416.79819 455.16473
524.0 0.001908 416.73810 461.09396
551.0 0.001815 416.67722 468.52142
561.0 0.001783 416.61679 478.00540
586.0 0.001706 416.55573 490.37274
593.0 0.001686 416.49551 506.84341
638.0 0.001567 416.43506 529.15118
669.0 0.001495 416.37396 559.63647
698.0 0.001433 416.31360 601.20642
686.0 0.001458 416.25250 656.89935
709.0 0.001410 416.19208 728.32062
764.0 0.001309 416.13171 811.32129
833.0 0.001200 416.07089 888.43701
810.0 0.001235 416.00986 927.68829
861.0 0.001161 415.94919 906.14777
875.0 0.001143 415.88852 836.91956
733.0 0.001364 415.82831 752.93701
730.0 0.001370 415.76743 676.90491
656.0 0.001524 415.70673 616.23962
634.0 0.001577 415.64648 570.47821
547.0 0.001828 415.58612 536.76782
560.0 0.001786 415.52573 512.08435
461.0 0.002169 415.46524 493.89688
472.0 0.002119 415.40439 480.28815
517.0 0.001934 415.34439 469.89435
489.0 0.002045 415.28415 461.77881
465.0 0.002151 415.22363 455.31161
441.0 0.002268 415.16330 450.06778
461.0 0.002169 415.10339 445.75345
444.0 0.002252 415.04288 442.15930
435.0 0.002299 414.98315 439.13397
406.0 0.002463 414.92239 436.56189
428.0 0.002336 414.86322 434.35825
424.0 0.002358 414.80307 432.45340
385.0 0.002597 414.74280 430.79538
424.0 0.002358 414.68335 429.34354
423.0 0.002364 414.62363 428.06317
376.0 0.002660 414.56369 426.92758
414.0 0.002415 414.50415 425.91541
423.0 0.002364 414.44458 425.00833
373.0 0.002681 414.38486 424.19128
372.0 0.002688 414.32568 423.45279
410.0 0.002439 414.26599 422.78159
402.0 0.002488 414.20706 422.17029
373.0 0.002681 414.14813 421.61047
390.0 0.002564 414.08911 421.09628
371.0 0.002695 414.03006 420.62204
394.0 0.002538 413.97107 420.18375
393.0 0.002545 413.91248 419.77719
415.0 0.002410 413.85385 419.39908
462.0 0.002165 413.79507 419.04599
385.0 0.002597 413.73688 418.71616
407.0 0.002457 413.67831 418.40634
394.0 0.002538 413.62006 418.11554
397.0 0.002519 413.56198 417.84128
390.0 0.002564 413.50378 417.58206
414.0 0.002415 413.44568 417.33679
418.0 0.002392 413.38803 417.10440
406.0 0.002463 413.33057 416.88370
393.0 0.002545 413.27280 416.67316
402.0 0.002488 413.21542 416.47269
422.0 0.002370 413.15796 416.28073
410.0 0.002439 413.10046 416.09708
404.0 0.002475 413.04349 415.92123
403.0 0.002481 412.98694 415.75278
394.0 0.002538 412.93005 415.59027
415.0 0.002410 412.87360 415.43417
419.0 0.002387 412.81644 415.28293
376.0 0.002660 412.75998 415.13724
411.0 0.002433 412.70386 414.99667
346.0 0.002890 412.64792 414.86078
413.0 0.002421 412.59183 414.72864
449.0 0.002227 412.53607 414.60086
392.0 0.002551 412.48032 414.47656
402.0 0.002488 412.42538 414.35635
435.0 0.002299 412.37015 414.23907
396.0 0.002525 412.31516 414.12488
413.0 0.002421 412.25970 414.01282
390.0 0.002564 412.20441 413.90372
423.0 0.002364 412.15012 413.79794
403.0 0.002481 412.09537 413.69418
418.0 0.002392 412.04132 413.59320
368.0 0.002717 411.98730 413.49408
382.0 0.002618 411.93304 413.39691
409.0 0.002445 411.87912 413.30154
379.0 0.002639 411.82565 413.20847
403.0 0.002481 411.77206 413.11700
373.0 0.002681 411.71902 413.02765
404.0 0.002475 411.66608 412.93967
469.0 0.002132 411.61270 412.85272
403.0 0.002481 411.56027 412.76794
466.0 0.002146 411.50772 412.68433
412.0 0.002427 411.45551 412.60223
420.0 0.002381 411.40344 412.52130
421.0 0.002375 411.35120 412.44144
420.0 0.002381 411.29950 412.36298
425.0 0.002353 411.24832 412.28610
406.0 0.002463 411.19690 412.20975
421.0 0.002375 411.14603 412.13498
424.0 0.002358 411.09506 412.06088
403.0 0.002481 411.04419 411.98761
390.0 0.002564 410.99365 411.91541
393.0 0.002545 410.94373 411.84467
342.0 0.002924 410.89362 411.77435
392.0 0.002551 410.84375 411.70499
404.0 0.002475 410.79407 411.63638
403.0 0.002481 410.74503 411.56918
426.0 0.002347 410.69553 411.50195
418.0 0.002392 410.64694 411.43619
355.0 0.002817 410.59839 411.37100
391.0 0.002558 410.54980 411.30646
393.0 0.002545 410.50131 411.24228
336.0 0.002976 410.45349 411.17926
489.0 0.002045 410.40640 411.11752
387.0 0.002584 410.35843 411.05536
422.0 0.002370 410.31149 410.99463
418.0 0.002392 410.26468 410.93430
436.0 0.002294 410.21786 410.87442
365.0 0.002740 410.17105 410.81491
362.0 0.002762 410.12506 410.75662
407.0 0.002457 410.07892 410.69858
419.0 0.002387 410.03308 410.64105
400.0 0.002500 409.98764 410.58432
412.0 0.002427 409.94220 410.52789
440.0 0.002273 409.89743 410.47235
333.0 0.003003 409.85324 410.41766
377.0 0.002653 409.80847 410.36282
410.0 0.002439 409.76453 410.30899
376.0 0.002660 409.72055 410.25543
361.0 0.002770 409.67691 410.20230
410.0 0.002439 409.63333 410.14957
357.0 0.002801 409.59067 410.09805
384.0 0.002604 409.54788 410.04660
398.0 0.002513 409.50507 409.99530
376.0 0.002660 409.46310 409.94507
452.0 0.002212 409.42081 409.89471
380.0 0.002632 409.37961 409.84564
441.0 0.002268 409.33780 409.79617
377.0 0.002653 409.29709 409.74789
383.0 0.002611 409.25626 409.69983
362.0 0.002762 409.21570 409.20334
481.0 0.002079 409.17551 409.16321
447.0 0.002237 409.13544 409.12311
394.0 0.002538 409.09619 409.08389
463.0 0.002160 409.05667 409.04440
453.0 0.002208 409.01752 409.00989
320.0 0.003125 408.97916 409.24377
434.0 0.002304 408.94049 409.20959
407.0 0.002457 408.90244 409.17596
360.0 0.002778 408.86429 409.14249
402.0 0.002488 408.82700 409.10989
468.0 0.002137 408.79022 409.07800
412.0 0.002427 408.75320 409.04593
422.0 0.002370 408.71667 409.01450
416.0 0.002404 408.68036 408.98343
462.0 0.002165 408.64450 408.95297
399.0 0.002506 408.60870 408.92273
418.0 0.002392 408.57361 408.89328
453.0 0.002208 408.53873 408.86414
454.0 0.002203 408.50385 408.83517
459.0 0.002179 408.46979 408.80725
389.0 0.002571 408.43579 408.77957
346.0 0.002890 408.40216 408.75232
444.0 0.002252 408.36850 408.72534
467.0 0.002141 408.33578 408.69934
419.0 0.002387 408.30267 408.67319
358.0 0.002793 408.27045 408.64822
431.0 0.002320 408.23874 408.62378
415.0 0.002410 408.20688 408.59946
461.0 0.002169 408.17569 408.57617
397.0 0.002519 408.14465 408.55322
419.0 0.002387 408.11389 408.53064
411.0 0.002433 408.08337 408.50861
399.0 0.002506 408.05365 408.48770
419.0 0.002387 408.02380 408.46689
408.0 0.002451 407.99463 408.44702
476.0 0.002101 407.96585 408.42786
437.0 0.002288 407.93707 408.40894
426.0 0.002347 407.90936 408.39139
414.0 0.002415 407.88080 408.37354
452.0 0.002212 407.85355 408.35712
398.0 0.002513 407.82645 408.34119
434.0 0.002304 407.79959 408.32593
389.0 0.002571 407.77310 408.31140
419.0 0.002387 407.74698 408.29770
390.0 0.002564 407.72131 408.28488
445.0 0.002247 407.69565 408.27240
447.0 0.002237 407.67108 408.26163
391.0 0.002558 407.64633 408.25104
434.0 0.002304 407.62186 408.24127
431.0 0.002320 407.59781 408.23245
424.0 0.002358 407.57425 408.22470
483.0 0.002070 407.55124 408.21805
461.0 0.002169 407.52814 408.21194
410.0 0.002439 407.50565 408.20709
429.0 0.002331 407.48361 408.20334
449.0 0.002227 407.46176 409.13968
442.0 0.002262 407.44067 409.15204
436.0 0.002294 407.41962 409.16550
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295.0 0.003390 295.94321 297.99408
359.0 0.002786 295.47504 297.54459
286.0 0.003497 295.00662 297.09937
304.0 0.003289 294.53796 296.65881
318.0 0.003145 294.06860 296.22205
312.0 0.003205 293.59933 295.79031
322.0 0.003106 293.12952 295.36313
331.0 0.003021 292.65924 294.94086
364.0 0.002747 292.18845 294.52390
284.0 0.00352 291.71768 294.11292
