#------------------------------------------------------------------------------
#$Date: 2025-07-01 14:20:56 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1231 $
#$URL: svn://localhost/testcod/cif/4/50/00/4500004.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_4500004
loop_
_publ_author_name
'Guo, Fang'
'Cheung, Eugene Y.'
'Harris, Kenneth D. M.'
'Pedireddi, V. R.'
_publ_section_title
;
 Contrasting Solid-State Structures of Trithiocyanuric Acid and Cyanuric
 Acid
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              846
_journal_page_last               848
_journal_paper_doi               10.1021/cg0601094
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'C H N S'
_chemical_formula_weight         59.09
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2005-10-06T11:54
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2005-10-06T11:54  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                102.990(6)
_cell_angle_beta                 92.874(6)
_cell_angle_gamma                110.470(4)
_cell_formula_units_Z            6
_cell_length_a                   5.8571(4)
_cell_length_b                   7.04750(25)
_cell_length_c                   8.7999(6)
_cell_volume                     328.28(4)
_computing_structure_refinement  GSAS
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54056
_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 0
 No correction is applied.
;
_pd_block_id                     2005-10-06T11:54|NEW||
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.0167
_pd_meas_2theta_range_max        69.9332
_pd_meas_2theta_range_min        8.043
_pd_meas_number_of_points        3707
_pd_phase_name                   TTCA
_pd_proc_2theta_range_inc        0.0167
_pd_proc_2theta_range_max        69.92647
_pd_proc_2theta_range_min        8.03627
_pd_proc_info_datetime           2005-10-06T11:54:35
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 2 with  3 terms.
 Cosine Fourier series
      1:    1.00000     2:    0.00000     3:    0.00000    
;
_pd_proc_ls_peak_cutoff          0.01000
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=     0.372 Frac     0.063  h= 0.000  k= 0.000  l= 1.000
 AXIS  2 Ratio=     1.918 Frac     0.063  h= 0.000  k= 1.000  l= 0.000
 AXIS  3 Ratio=     1.346 Frac     0.125  h= 1.000  k= 0.000  l= 0.000
 AXIS  4 Ratio=     0.784 Frac     0.250  h= 1.000  k= 2.000  l= 1.000
 AXIS  5 Ratio=     1.144 Frac     0.500  h= 1.000  k= 1.000  l= 1.000
 Prefered orientation correction range: Min=   0.80263, Max=   2.20255
;
_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.
 #1(GU)   =  211.506 #2(GV)   =  285.787 #3(GW)   =  -44.209
 #4(LX)   =    4.038 #5(LY)   =    0.000 #6(trns) =    3.348
 #7(asym) =   3.4060 #8(shft) =  -3.2559 #9(GP)   =    0.000
 #10(stec)=     0.00 #11(ptec)=     0.00 #12(sfec)=     0.00
 #13(L11) =    0.018 #14(L22) =    0.019 #15(L33) =    0.044
 #16(L12) =    0.034 #17(L13) =   -0.007 #18(L23) =   -0.008
 Peak tails are ignored  where the intensity is below 0.0100 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0206
_pd_proc_ls_prof_wR_expected     0.0052
_pd_proc_ls_prof_wR_factor       0.0304
_pd_proc_number_of_points        3707
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   5.90
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_restraints     39
_refine_ls_R_Fsqd_factor
;
;
_refine_ls_shift/su_max          0.08
_refine_ls_shift/su_mean         0.02
_reflns_number_observed          0
_cod_data_source_file            cg0601094si20060228_053714.cif
_cod_data_source_block           NEW_publ
_cod_original_cell_volume        328.283(23)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               4500004
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
-1 -x,-y,-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
C C1 0.1995(15) 0.5973(26) 0.2721(8) 1.0 Uiso 0.10002 2
N N2 0.3238(16) 0.6557(29) 0.1505(10) 1.0 Uiso 0.10002 2
C C3 0.5698(11) 0.7787(19) 0.1803(9) 1.0 Uiso 0.10002 2
N N4 0.6925(10) 0.8401(18) 0.3294(11) 1.0 Uiso 0.10002 2
C C5 0.5681(9) 0.7813(15) 0.4510(8) 1.0 Uiso 0.10002 2
N N6 0.3223(15) 0.6588(27) 0.4211(8) 1.0 Uiso 0.10002 2
S S7 -0.0986(11) 0.4504(18) 0.2365(8) 1.0 Uiso 0.10002 2
S S8 0.7212(12) 0.8500(21) 0.0324(9) 1.0 Uiso 0.10002 2
S S9 0.7177(11) 0.8577(16) 0.6336(8) 1.0 Uiso 0.10002 2
H H10 0.2383(18) 0.6125(31) 0.0465(12) 1.0 Uiso 0.025 2
H H11 0.863(5) 0.924(9) 0.3499(22) 1.0 Uiso 0.025 2
H H12 0.2367(18) 0.6185(33) 0.5049(20) 1.0 Uiso 0.025 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
C 6.0 0.000 0.000 2.31000 20.8439 1.02000 10.2075 1.58860 0.56870 0.86500
51.6512 0.21560 International_Tables_Vol_C
N 6.0 0.000 0.000 12.2126 0.00570 3.13220 9.89330 2.01250 28.9975 1.16630
0.58260 -11.529 International_Tables_Vol_C
S 6.0 0.000 0.000 6.90530 1.46790 5.20340 22.2151 1.43790 0.25360 1.58630
56.1720 0.86690 International_Tables_Vol_C
H 6.0 0.000 0.000 0.49300 10.5109 0.32291 26.1257 0.14019 3.14236 0.04081
57.7997 0.00304 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
? ? ? ? ? ? ? ?
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
? ? ? ? ? ?
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
98918.0 0.00001011 100207.77344 1.00000
99060.0 0.00001009 100106.24219 1.00000
99642.0 0.00001004 100004.71094 1.00000
99372.0 0.00001006 99903.17969 1.00000
98782.0 0.00001012 99801.65625 1.00000
98604.0 0.00001014 99700.12500 1.00000
98932.0 0.00001011 99598.59375 1.00000
98522.0 0.00001015 99497.07031 1.00000
97638.0 0.00001024 99395.53906 1.00000
99000.0 0.00001010 99294.00781 1.00000
98128.0 0.00001019 99192.47656 1.00000
97994.0 0.00001020 99090.95313 1.00000
98122.0 0.00001019 98989.42188 1.00000
98150.0 0.00001019 98887.89063 1.00000
98036.0 0.00001020 98786.36719 1.00000
97486.0 0.00001026 98684.83594 1.00000
99118.0 0.00001009 98583.30469 1.00000
97920.0 0.00001021 98481.78125 1.00000
97198.0 0.00001029 98380.24219 1.00000
97106.0 0.00001030 98278.71875 1.00000
96548.0 0.00001036 98177.18750 1.00000
96766.0 0.00001033 98075.66406 1.00000
97044.0 0.00001030 97974.13281 1.00000
96684.0 0.00001034 97872.60938 1.00000
96460.0 0.00001037 97771.07031 29.02859
96116.0 0.00001040 97669.54688 29.51516
96580.0 0.00001035 97568.01563 30.01452
96524.0 0.00001036 97466.48438 30.52711
95410.0 0.00001048 97364.96094 31.05333
96572.0 0.00001035 97263.42969 31.59376
96928.0 0.00001032 97161.89844 32.14888
96248.0 0.00001039 97060.37500 32.71917
96196.0 0.00001040 96958.83594 33.30529
96880.0 0.00001032 96857.31250 33.90775
96270.0 0.00001039 96755.78125 34.52719
95870.0 0.00001043 96654.25781 35.16428
95656.0 0.00001045 96552.72656 35.81964
95212.0 0.00001050 96451.19531 36.49401
95868.0 0.00001043 96349.66406 37.18815
94954.0 0.00001053 96248.14063 37.90275
95602.0 0.00001046 96146.60938 38.63874
95354.0 0.00001049 96045.07813 39.39693
95254.0 0.00001050 95943.55469 40.17815
95164.0 0.00001051 95842.02344 40.98347
95068.0 0.00001052 95740.49219 41.81382
94820.0 0.00001055 95638.96875 42.67018
94574.0 0.00001057 95537.43750 43.55378
93898.0 0.00001065 95435.90625 44.46568
94304.0 0.00001060 95334.37500 45.40715
94746.0 0.00001055 95232.84375 46.37949
93516.0 0.00001069 95131.32031 47.38396
94030.0 0.00001063 95029.78906 48.42215
95084.0 0.00001052 94928.26563 49.49551
94492.0 0.00001058 94826.73438 50.60553
94158.0 0.00001062 94725.20313 51.75408
93568.0 0.00001069 94623.67188 52.94287
94350.0 0.00001060 94522.14844 54.17372
93676.0 0.00001068 94420.61719 55.44879
93358.0 0.00001071 94319.09375 56.77009
93420.0 0.00001070 94217.56250 58.13993
93442.0 0.00001070 94116.03125 59.56075
93190.0 0.00001073 94014.50000 61.03501
93226.0 0.00001073 93912.97656 62.56545
93678.0 0.00001067 93811.43750 64.15501
93356.0 0.00001071 93709.92188 65.80660
92978.0 0.00001076 93608.38281 67.52372
93050.0 0.00001075 93506.85938 69.30974
93704.0 0.00001067 93405.32813 71.16824
92410.0 0.00001082 93303.79688 73.10347
93452.0 0.00001070 93202.26563 75.11954
92392.0 0.00001082 93100.74219 77.22085
92342.0 0.00001083 92999.21094 79.41257
92790.0 0.00001078 92897.68750 81.69968
92792.0 0.00001078 92796.15625 84.08786
92834.0 0.00001077 92694.62500 86.58323
92472.0 0.00001081 92593.10156 89.19196
92474.0 0.00001081 92491.57031 91.92140
91972.0 0.00001087 92390.03125 94.77885
92138.0 0.00001085 92288.51563 97.77219
92424.0 0.00001082 92186.97656 100.91057
91954.0 0.00001088 92085.44531 104.20322
90820.0 0.00001101 91983.92188 107.66010
91484.0 0.00001093 91882.39063 111.29279
91664.0 0.00001091 91780.85938 115.11288
90696.0 0.00001103 91679.33594 119.13356
91200.0 0.00001096 91577.80469 123.36918
91516.0 0.00001093 91476.28125 127.83487
92374.0 0.00001083 91374.75000 132.54764
92444.0 0.00001082 91273.21875 137.52608
90378.0 0.00001106 91171.68750 142.78978
90742.0 0.00001102 91070.16406 148.36162
91398.0 0.00001094 90968.63281 154.26543
91420.0 0.00001094 90868.71875 160.52744
91326.0 0.00001095 90834.61719 167.17792
90502.0 0.00001105 90800.50781 174.24887
90748.0 0.00001102 90766.41406 181.77573
90892.0 0.00001100 90732.30469 189.79939
91002.0 0.00001099 90698.21094 198.36342
90084.0 0.00001110 90664.10938 207.51764
90816.0 0.00001101 90630.00000 217.31792
90644.0 0.00001103 90595.90625 227.82549
90250.0 0.00001108 90561.79688 239.11221
90434.0 0.00001106 90527.70313 251.25706
90740.0 0.00001102 90493.60156 264.34958
90056.0 0.00001110 90459.50000 278.49506
89338.0 0.00001119 90425.39063 293.81085
89818.0 0.00001113 90391.29688 310.43170
89646.0 0.00001115 90357.18750 328.51663
90150.0 0.00001109 90323.09375 348.24445
89962.0 0.00001112 90288.99219 369.82480
89578.0 0.00001116 90254.88281 393.50027
90698.0 0.00001103 90220.78125 419.54874
89532.0 0.00001117 90186.67969 448.29385
90354.0 0.00001107 90152.57813 480.10934
89942.0 0.00001112 90118.48438 515.41974
89944.0 0.00001112 90084.37500 554.72052
89514.0 0.00001117 90050.27344 598.56830
89826.0 0.00001113 90016.17188 647.59216
89530.0 0.00001117 89982.07031 702.51050
89194.0 0.00001121 89947.96875 764.11035
89414.0 0.00001118 89913.86719 833.25226
89822.0 0.00001113 89879.76563 910.87732
89274.0 0.00001120 89845.66406 997.95142
88748.0 0.00001127 89811.56250 1095.45410
89454.0 0.00001118 89777.46094 1204.31042
88822.0 0.00001126 89743.36719 1325.28186
88766.0 0.00001127 89709.25781 1458.89709
89028.0 0.00001123 89675.15625 1605.25391
89484.0 0.00001118 89641.05469 1763.90332
89996.0 0.00001111 89606.95313 1933.79492
90238.0 0.00001108 89572.85156 2113.21484
89430.0 0.00001118 89538.75000 2299.96997
89362.0 0.00001119 89504.64844 2491.69019
89774.0 0.00001114 89470.54688 2685.98242
89904.0 0.00001112 89436.45313 2880.44629
91422.0 0.00001094 89402.34375 3072.36865
90806.0 0.00001101 89368.24219 3257.69946
91372.0 0.00001094 89334.14844 3430.36743
92218.0 0.00001084 89300.03906 3581.86719
92068.0 0.00001086 89265.93750 3701.51782
92944.0 0.00001076 89231.83594 3778.15063
94458.0 0.00001059 89197.73438 3802.37036
94310.0 0.00001060 89163.63281 3768.84106
94508.0 0.00001058 89129.53125 3677.81226
93274.0 0.00001072 89095.42969 3535.09863
91848.0 0.00001089 89061.32813 3350.87280
90356.0 0.00001107 89027.22656 3137.48438
89184.0 0.00001121 88993.12500 2907.43921
88400.0 0.00001131 88959.02344 2671.95532
88424.0 0.00001131 88924.92188 2439.89136
88118.0 0.00001135 88890.82031 2217.61499
87888.0 0.00001138 88856.71875 2009.30334
88436.0 0.00001131 88822.61719 1817.17114
88084.0 0.00001135 88788.51563 1642.05859
88650.0 0.00001128 88754.41406 1483.92627
87760.0 0.00001139 88720.31250 1342.03650
87282.0 0.00001146 88686.21094 1215.36084
87268.0 0.00001146 88652.10938 1102.61365
87680.0 0.00001141 88618.00781 1002.52295
88150.0 0.00001134 88583.90625 913.79272
87532.0 0.00001142 88549.80469 835.14514
87226.0 0.00001146 88515.70313 765.43909
87272.0 0.00001146 88481.60156 703.60590
87748.0 0.00001140 88447.50000 648.65314
87724.0 0.00001140 88413.39844 599.72998
86754.0 0.00001153 88379.29688 556.06836
87672.0 0.00001141 88345.19531 516.97687
87446.0 0.00001144 88311.09375 481.88065
87204.0 0.00001147 88276.99219 450.26297
87602.0 0.00001142 88242.89063 421.67938
87080.0 0.00001148 88208.78906 395.75977
87144.0 0.00001148 88174.68750 372.17545
87124.0 0.00001148 88140.58594 350.64557
86890.0 0.00001151 88106.48438 330.93860
87058.0 0.00001149 88072.38281 312.84714
86946.0 0.00001150 88038.28125 296.19324
86602.0 0.00001155 88004.17969 280.83017
87598.0 0.00001142 87970.07813 266.62408
87714.0 0.00001140 87935.97656 253.45879
86872.0 0.00001151 87901.87500 241.23798
86916.0 0.00001151 87867.77344 229.87102
88134.0 0.00001135 87833.67188 219.28261
86752.0 0.00001153 87799.57031 209.40018
86574.0 0.00001155 87765.46875 200.16553
87582.0 0.00001142 87731.36719 191.52432
86848.0 0.00001151 87697.26563 183.42447
86962.0 0.00001150 87663.16406 175.82436
86416.0 0.00001157 87629.06250 168.68471
87326.0 0.00001145 87594.96094 161.96707
86822.0 0.00001152 87560.85156 155.64107
86514.0 0.00001156 87526.75781 149.67760
87350.0 0.00001145 87492.64844 144.04776
86514.0 0.00001156 87458.55469 138.72929
87036.0 0.00001149 87424.45313 133.69917
87450.0 0.00001144 87394.10156 128.93646
86978.0 0.00001150 87394.82813 124.42400
87432.0 0.00001144 87395.54688 120.14413
86370.0 0.00001158 87396.27344 116.08065
87566.0 0.00001142 87396.99219 112.22050
86814.0 0.00001152 87397.71875 108.54987
87610.0 0.00001141 87398.44531 105.05619
86582.0 0.00001155 87399.16406 101.72929
87064.0 0.00001149 87399.89063 98.55835
87432.0 0.00001144 87400.60938 95.53340
87164.0 0.00001147 87401.33594 92.64651
86964.0 0.00001150 87402.06250 89.88886
86720.0 0.00001153 87402.78125 87.25348
86800.0 0.00001152 87403.50781 84.73238
87214.0 0.00001147 87404.23438 82.31975
86494.0 0.00001156 87404.95313 80.00970
87154.0 0.00001147 87405.67969 77.79571
87462.0 0.00001143 87406.39844 75.67317
87272.0 0.00001146 87407.12500 73.63730
87136.0 0.00001148 87407.85156 71.68274
87396.0 0.00001144 87408.57031 69.80579
86832.0 0.00001152 87409.29688 68.00254
87232.0 0.00001146 87410.01563 66.26859
87448.0 0.00001144 87410.74219 64.60104
87594.0 0.00001142 87411.46875 62.99632
87464.0 0.00001143 87412.18750 61.45112
87238.0 0.00001146 87412.91406 59.96295
87384.0 0.00001144 87413.64063 58.52886
87556.0 0.00001142 87414.35938 57.14606
86682.0 0.00001154 87415.08594 55.81255
87422.0 0.00001144 87415.80469 54.52583
86914.0 0.00001151 87416.53125 53.28354
87164.0 0.00001147 87417.25781 52.08403
87202.0 0.00001147 87417.97656 50.92520
87752.0 0.00001140 87418.70313 49.80508
86908.0 0.00001151 87419.42188 48.72227
88042.0 0.00001136 87420.14844 47.67491
87486.0 0.00001143 87420.87500 46.66171
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