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#$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/06/2000678.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2000678
loop_
_publ_author_name
'De Munno, G.'
'Lucchesini, F.'
_publ_section_title
;
 Structure of 3,5-dimethyl-1,2-tellurazole
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1437
_journal_page_last               1439
_journal_paper_doi               10.1107/S0108270191014907
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C5 H7 N Te'
_chemical_formula_weight         208.7
_chemical_name_systematic        3,5-dimethyl-1,2-tellurazole
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.08(2)
_cell_angle_gamma                90
_cell_formula_units_Z            24
_cell_length_a                   13.592(3)
_cell_length_b                   11.460(3)
_cell_length_c                   25.751(9)
_cell_volume                     3936.3(19)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    4.43
_exptl_crystal_density_diffrn    2.113
_exptl_crystal_F_000             2304
_cod_data_source_file            ge0290.cif
_cod_data_source_block           ge0290a
_cod_original_cell_volume        3936(2)
_cod_original_formula_sum        'C5 H7 N1 Te1'
_cod_database_code               2000678
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Te(1) .44180(10) 1.06990(10) .09920(10) .0590(10)
N(1) .3774(6) .9290(6) .0586(3) .063(3)
C(11) .4159(8) 1.1417(8) .0250(4) .067(3)
C(12) .3711(7) 1.0673(9) -.0099(4) .068(3)
C(13) .3526(7) .9544(9) .0076(3) .063(3)
C(14) .4398(11) 1.2671(10) .0125(5) .090(5)
C(15) .3004(10) .8646(11) -.0296(4) .087(5)
Te(2) .35800(10) .73960(10) .11410(10) .0600(10)
N(2) .3137(6) .6083(6) .1596(3) .061(3)
C(21) .2177(7) .8048(8) .1174(4) .057(3)
C(22) .1735(7) .7300(8) .1467(4) .060(3)
C(23) .2244(7) .6249(8) .1662(3) .054(3)
C(24) .1714(8) .9109(8) .0923(4) .069(3)
C(25) .1743(7) .5364(9) .1951(4) .068(3)
Te(3) .41140(10) .40710(10) .14910(10) .0590(10)
N(3) .5156(6) .2784(6) .1458(3) .063(3)
C(31) .5210(7) .4602(8) .2125(3) .058(3)
C(32) .5967(8) .3900(9) .2176(4) .069(4)
C(33) .5913(7) .2913(8) .1811(4) .060(3)
C(34) .5088(9) .5647(9) .2458(4) .075(4)
C(35) .6815(8) .2121(9) .1850(5) .075(4)
Te(4) .85080(10) .65440(10) .10660(10) .0630(10)
N(4) .8058(6) .7886(6) .1489(3) .061(3)
C(41) .7111(7) .5900(8) .1098(4) .057(3)
C(42) .6631(7) .6673(9) .1355(4) .065(3)
C(43) .7160(7) .7720(7) .1562(3) .055(3)
C(44) .6659(8) .4816(8) .0845(5) .075(4)
C(45) .66280(10) .85970(10) .18570(10) .073(4)
Te(5) .94520(10) .32450(10) .10450(10) .0560(10)
N(5) .87870(10) .45650(10) .05750(10) .060(3)
C(51) .97680(10) .26220(10) .03400(10) .056(3)
C(52) .93590(10) .33600(10) -.00600(10) .062(3)
C(53) .8820(7) .4384(8) .0082(4) .060(3)
C(54) 1.0334(9) .1561(9) .0269(4) .080(4)
C(55) .8312(9) .5178(9) -.0334(4) .071(4)
Te(6) .91250(10) -.00840(10) .14790(10) .0580(10)
N(6) 1.0208(6) .1200(6) .1511(3) .059(3)
C(61) 1.0169(7) -.0727(8) .2108(3) .060(3)
C(62) 1.0964(8) -.0049(8) .2188(4) .067(3)
C(63) 1.0953(7) .0957(8) .1862(4) .064(3)
C(64) 1.0015(10) -.1809(9) .2419(4) .082(4)
C(65) 1.1861(9) .1740(11) .1945(5) .091(5)
H(12) .3516 1.0872 -.0466 .080
H(14A) .4209 1.2824 -.0246 .080
H(14B) .4045 1.3191 .0315 .080
H(14C) .5104 1.2787 .0237 .080
H(15A) .2944 .7943 -.0104 .080
H(15B) .2350 .8916 -.0458 .080
H(15C) .3387 .8494 -.0564 .080
H(22) .1084 .7473 .1537 .080
H(24A) .1055 .9218 .0994 .080
H(24B) .2126 .9761 .1058 .080
H(24C) .1678 .9050 .0549 .080
H(25A) .2198 .4730 .2054 .080
H(25B) .1575 .5715 .2259 .080
H(25C) .1147 .5077 .1727 .080
H(32) .6544 .4011 .2451 .080
H(34A) .5677 .5729 .2727 .080
H(34B) .5006 .6327 .2238 .080
H(34C) .4515 .5557 .2620 .080
H(35A) .6672 .1530 .1584 .080
H(35B) .7388 .2561 .1800 .080
H(35C) .6949 .1763 .2192 .080
H(42) .5964 .6529 .1409 .080
H(44A) .5996 .4700 .0911 .080
H(44B) .6631 .4884 .0472 .080
H(44C) .7072 .4166 .0979 .080
H(45A) .7074 .9235 .1966 .080
H(45B) .6028 .8881 .1635 .080
H(45C) .6464 .8225 .2162 .080
H(52) .9412 .3210 -.0419 .080
H(54A) 1.0387 .1466 -.0094 .080
H(54B) 1.0990 .1625 .0483 .080
H(54C) .9998 .0899 .0380 .080
H(55A) .7995 .5798 -.0179 .080
H(55B) .8801 .5495 -.0517 .080
H(55C) .7818 .4756 -.0578 .080
H(62) 1.1530 -.0229 .2460 .080
H(64A) 1.0590 -.1943 .2692 .080
H(64B) .9434 -.1718 .2574 .080
H(64C) .9921 -.2460 .2182 .080
H(65A) 1.1738 .2370 .1697 .080
H(65B) 1.1984 .2046 .2298 .080
H(65C) 1.2435 .1308 .1889 .080
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Te(1) N(1) 2.028(7)
N(1) C(13) 1.322(11)
C(11) C(14) 1.521(15)
C(13) C(15) 1.491(15)
Te(2) C(21) 2.066(10)
C(21) C(22) 1.356(14)
C(22) C(23) 1.431(12)
Te(3) N(3) 2.058(8)
N(3) C(33) 1.245(11)
C(31) C(34) 1.500(14)
C(33) C(35) 1.512(14)
Te(4) C(41) 2.054(9)
C(41) C(42) 1.347(14)
C(42) C(43) 1.446(13)
Te(5) N(5) 2.0380(10)
N(5) C(53) 1.2970(10)
C(51) C(54) 1.469(11)
C(53) C(55) 1.471(13)
Te(6) C(61) 2.073(9)
C(61) C(62) 1.315(14)
C(62) C(63) 1.425(14)
Te(1) C(11) 2.047(10)
C(11) C(12) 1.303(13)
C(12) C(13) 1.409(14)
Te(2) N(2) 2.068(8)
N(2) C(23) 1.271(12)
C(21) C(24) 1.462(13)
C(23) C(25) 1.496(14)
Te(3) C(31) 2.079(8)
C(31) C(32) 1.294(14)
C(32) C(33) 1.464(14)
Te(4) N(4) 2.045(8)
N(4) C(43) 1.285(13)
C(41) C(44) 1.480(13)
C(43) C(45) 1.523(9)
Te(5) C(51) 2.0730(10)
C(51) C(52) 1.3650(10)
C(52) C(53) 1.465(9)
Te(6) N(6) 2.071(7)
N(6) C(63) 1.251(11)
C(61) C(64) 1.513(14)
C(63) C(65) 1.509(15)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139053459