#------------------------------------------------------------------------------
#$Date: 2022-09-15 14:22:36 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277871 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/05/7100583.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_7100583
loop_
_publ_author_name
'Mizuhata, Yoshiyuki'
'Takeda, Nobuhiro'
'Sasamori, Takahiro'
'Tokitoh, Norihiro'
_publ_section_title
;
 Synthesis and properties of a stable 6-stannapentafulvene
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   47
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              5876
_journal_page_last               5878
_journal_paper_doi               10.1039/b512097g
_journal_year                    2005
_chemical_formula_moiety         'C49 H78 Si6 Sn'
_chemical_formula_sum            'C49 H78 Si6 Sn'
_chemical_formula_weight         954.34
_chemical_name_common            stannene
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 96.1949(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.0447(6)
_cell_length_b                   13.5070(5)
_cell_length_c                   38.1717(13)
_cell_measurement_temperature    103(2)
_cell_volume                     10787.0(6)
_diffrn_ambient_temperature      103(2)
_exptl_crystal_density_diffrn    1.175
_cod_original_sg_symbol_Hall     -c_2yc
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7100583
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.092822(15) 0.14026(2) 0.429639(9) 0.02192(10) Uani 1 1 d . . .
C1 C 0.0437(2) 0.2401(3) 0.45524(13) 0.0247(12) Uani 1 1 d . . .
C2 C -0.0097(2) 0.3016(3) 0.44119(13) 0.0246(12) Uani 1 1 d . . .
C3 C -0.0423(2) 0.3082(4) 0.40748(13) 0.0277(12) Uani 1 1 d . . .
H1 H -0.0297 0.2685 0.3889 0.033 Uiso 1 1 calc R . .
C4 C -0.0932(2) 0.3730(4) 0.40141(14) 0.0314(13) Uani 1 1 d . . .
H2 H -0.1152 0.3782 0.3784 0.038 Uiso 1 1 calc R . .
C5 C -0.1126(2) 0.4307(4) 0.42852(14) 0.0322(13) Uani 1 1 d . . .
H3 H -0.1468 0.4762 0.4237 0.039 Uiso 1 1 calc R . .
C6 C -0.0827(2) 0.4223(4) 0.46223(15) 0.0336(13) Uani 1 1 d . . .
H4 H -0.0970 0.4602 0.4808 0.040 Uiso 1 1 calc R . .
C7 C -0.0309(2) 0.3575(4) 0.46889(12) 0.0234(11) Uani 1 1 d . . .
C8 C 0.0079(2) 0.3320(3) 0.50123(13) 0.0226(12) Uani 1 1 d . . .
C9 C 0.0075(2) 0.3639(4) 0.53550(13) 0.0294(12) Uani 1 1 d . . .
H5 H -0.0229 0.4119 0.5410 0.035 Uiso 1 1 calc R . .
C10 C 0.0510(2) 0.3268(4) 0.56183(14) 0.0314(13) Uani 1 1 d . . .
H6 H 0.0496 0.3478 0.5855 0.038 Uiso 1 1 calc R . .
C11 C 0.0973(2) 0.2584(4) 0.55386(13) 0.0297(13) Uani 1 1 d . . .
H7 H 0.1277 0.2345 0.5721 0.036 Uiso 1 1 calc R . .
C12 C 0.0994(2) 0.2254(4) 0.51990(13) 0.0266(12) Uani 1 1 d . . .
H8 H 0.1314 0.1797 0.5146 0.032 Uiso 1 1 calc R . .
C13 C 0.0535(2) 0.2601(3) 0.49291(13) 0.0233(12) Uani 1 1 d . . .
C14 C 0.1139(2) 0.1449(3) 0.37686(11) 0.0186(10) Uani 1 1 d . . .
C15 C 0.1342(2) 0.2353(3) 0.36215(13) 0.0198(11) Uani 1 1 d . . .
C16 C 0.1716(2) 0.2302(3) 0.33406(13) 0.0232(12) Uani 1 1 d . . .
H9 H 0.1884 0.2899 0.3256 0.028 Uiso 1 1 calc R . .
C17 C 0.18547(19) 0.1412(4) 0.31789(12) 0.0209(10) Uani 1 1 d . . .
C18 C 0.1595(2) 0.0549(4) 0.33032(13) 0.0229(12) Uani 1 1 d . . .
H10 H 0.1660 -0.0057 0.3186 0.027 Uiso 1 1 calc R . .
C19 C 0.1245(2) 0.0536(3) 0.35940(13) 0.0200(11) Uani 1 1 d . . .
C20 C 0.1144(2) 0.3375(3) 0.37466(12) 0.0252(12) Uani 1 1 d . . .
H11 H 0.0822 0.3219 0.3913 0.030 Uiso 1 1 calc R . .
C21 C 0.2273(2) 0.1407(4) 0.28803(12) 0.0235(11) Uani 1 1 d . . .
H12 H 0.2348 0.2128 0.2842 0.028 Uiso 1 1 calc R . .
C22 C 0.0943(2) -0.0417(3) 0.37047(12) 0.0190(11) Uani 1 1 d . . .
H13 H 0.0855 -0.0290 0.3953 0.023 Uiso 1 1 calc R . .
Si1 Si 0.17644(7) 0.41292(11) 0.40217(4) 0.0342(4) Uani 1 1 d . . .
Si2 Si 0.06594(7) 0.40566(10) 0.33712(4) 0.0276(3) Uani 1 1 d . . .
Si3 Si 0.18285(6) 0.10074(10) 0.24477(4) 0.0263(3) Uani 1 1 d . . .
Si4 Si 0.31070(6) 0.09303(11) 0.30310(4) 0.0282(4) Uani 1 1 d . . .
Si5 Si 0.01185(6) -0.05598(10) 0.34524(4) 0.0245(3) Uani 1 1 d . . .
Si6 Si 0.14680(6) -0.15625(10) 0.37368(4) 0.0249(3) Uani 1 1 d . . .
C23 C 0.1317(3) 0.4836(4) 0.43419(15) 0.0481(16) Uani 1 1 d . . .
H14 H 0.1197 0.4386 0.4525 0.072 Uiso 1 1 calc R . .
H15 H 0.0931 0.5128 0.4217 0.072 Uiso 1 1 calc R . .
H16 H 0.1591 0.5364 0.4451 0.072 Uiso 1 1 calc R . .
C24 C 0.2340(2) 0.3336(4) 0.42902(16) 0.0492(17) Uani 1 1 d . . .
H17 H 0.2113 0.2932 0.4450 0.074 Uiso 1 1 calc R . .
H18 H 0.2656 0.3752 0.4429 0.074 Uiso 1 1 calc R . .
H19 H 0.2558 0.2903 0.4135 0.074 Uiso 1 1 calc R . .
C25 C 0.2200(3) 0.5007(4) 0.37633(17) 0.0549(18) Uani 1 1 d . . .
H20 H 0.2501 0.5392 0.3923 0.082 Uiso 1 1 calc R . .
H21 H 0.1894 0.5456 0.3633 0.082 Uiso 1 1 calc R . .
H22 H 0.2434 0.4640 0.3597 0.082 Uiso 1 1 calc R . .
C26 C 0.0025(2) 0.3222(4) 0.31525(14) 0.0367(14) Uani 1 1 d . . .
H23 H -0.0188 0.3550 0.2943 0.055 Uiso 1 1 calc R . .
H24 H -0.0290 0.3077 0.3317 0.055 Uiso 1 1 calc R . .
H25 H 0.0220 0.2604 0.3084 0.055 Uiso 1 1 calc R . .
C27 C 0.0271(2) 0.5171(3) 0.35474(14) 0.0352(14) Uani 1 1 d . . .
H26 H -0.0041 0.5445 0.3364 0.053 Uiso 1 1 calc R . .
H27 H 0.0598 0.5670 0.3618 0.053 Uiso 1 1 calc R . .
H28 H 0.0055 0.4980 0.3752 0.053 Uiso 1 1 calc R . .
C28 C 0.1124(2) 0.4483(4) 0.30062(14) 0.0404(14) Uani 1 1 d . . .
H29 H 0.1248 0.3908 0.2872 0.061 Uiso 1 1 calc R . .
H30 H 0.1508 0.4836 0.3106 0.061 Uiso 1 1 calc R . .
H31 H 0.0857 0.4927 0.2849 0.061 Uiso 1 1 calc R . .
C29 C 0.1041(2) 0.1621(4) 0.24056(13) 0.0337(14) Uani 1 1 d . . .
H32 H 0.1100 0.2341 0.2412 0.051 Uiso 1 1 calc R . .
H33 H 0.0804 0.1418 0.2601 0.051 Uiso 1 1 calc R . .
H34 H 0.0800 0.1431 0.2182 0.051 Uiso 1 1 calc R . .
C30 C 0.1719(2) -0.0360(4) 0.23990(14) 0.0353(14) Uani 1 1 d . . .
H35 H 0.1480 -0.0608 0.2587 0.053 Uiso 1 1 calc R . .
H36 H 0.2138 -0.0683 0.2414 0.053 Uiso 1 1 calc R . .
H37 H 0.1481 -0.0505 0.2170 0.053 Uiso 1 1 calc R . .
C31 C 0.2275(2) 0.1439(4) 0.20815(13) 0.0393(13) Uani 1 1 d . . .
H38 H 0.2014 0.1335 0.1856 0.059 Uiso 1 1 calc R . .
H39 H 0.2674 0.1064 0.2084 0.059 Uiso 1 1 calc R . .
H40 H 0.2373 0.2145 0.2112 0.059 Uiso 1 1 calc R . .
C32 C 0.3690(2) 0.1551(4) 0.27638(14) 0.0408(15) Uani 1 1 d . . .
H41 H 0.3652 0.2271 0.2785 0.061 Uiso 1 1 calc R . .
H42 H 0.3597 0.1360 0.2516 0.061 Uiso 1 1 calc R . .
H43 H 0.4126 0.1347 0.2851 0.061 Uiso 1 1 calc R . .
C33 C 0.3310(2) 0.1263(4) 0.35032(13) 0.0372(14) Uani 1 1 d . . .
H44 H 0.3732 0.0996 0.3587 0.056 Uiso 1 1 calc R . .
H45 H 0.2989 0.0982 0.3643 0.056 Uiso 1 1 calc R . .
H46 H 0.3315 0.1985 0.3528 0.056 Uiso 1 1 calc R . .
C34 C 0.3182(2) -0.0449(4) 0.29801(15) 0.0392(14) Uani 1 1 d . . .
H47 H 0.3607 -0.0663 0.3082 0.059 Uiso 1 1 calc R . .
H48 H 0.3122 -0.0622 0.2729 0.059 Uiso 1 1 calc R . .
H49 H 0.2856 -0.0782 0.3103 0.059 Uiso 1 1 calc R . .
C35 C -0.0405(2) 0.0482(4) 0.35655(14) 0.0346(13) Uani 1 1 d . . .
H50 H -0.0230 0.1109 0.3489 0.052 Uiso 1 1 calc R . .
H51 H -0.0422 0.0498 0.3821 0.052 Uiso 1 1 calc R . .
H52 H -0.0836 0.0387 0.3446 0.052 Uiso 1 1 calc R . .
C36 C 0.0169(2) -0.0539(4) 0.29714(13) 0.0353(14) Uani 1 1 d . . .
H53 H -0.0260 -0.0616 0.2846 0.053 Uiso 1 1 calc R . .
H54 H 0.0443 -0.1082 0.2908 0.053 Uiso 1 1 calc R . .
H55 H 0.0351 0.0094 0.2906 0.053 Uiso 1 1 calc R . .
C37 C -0.0279(2) -0.1737(3) 0.35742(14) 0.0336(14) Uani 1 1 d . . .
H56 H -0.0303 -0.1749 0.3829 0.050 Uiso 1 1 calc R . .
H57 H -0.0029 -0.2305 0.3507 0.050 Uiso 1 1 calc R . .
H58 H -0.0711 -0.1770 0.3450 0.050 Uiso 1 1 calc R . .
C38 C 0.1212(2) -0.2385(4) 0.40876(14) 0.0330(13) Uani 1 1 d . . .
H59 H 0.1472 -0.2989 0.4102 0.049 Uiso 1 1 calc R . .
H60 H 0.0760 -0.2560 0.4031 0.049 Uiso 1 1 calc R . .
H61 H 0.1269 -0.2039 0.4314 0.049 Uiso 1 1 calc R . .
C39 C 0.1424(2) -0.2273(4) 0.33109(13) 0.0329(13) Uani 1 1 d . . .
H62 H 0.1713 -0.2843 0.3339 0.049 Uiso 1 1 calc R . .
H63 H 0.1551 -0.1841 0.3124 0.049 Uiso 1 1 calc R . .
H64 H 0.0985 -0.2504 0.3247 0.049 Uiso 1 1 calc R . .
C40 C 0.2309(2) -0.1202(4) 0.38758(14) 0.0349(14) Uani 1 1 d . . .
H65 H 0.2334 -0.0872 0.4106 0.052 Uiso 1 1 calc R . .
H66 H 0.2457 -0.0748 0.3701 0.052 Uiso 1 1 calc R . .
H67 H 0.2579 -0.1794 0.3894 0.052 Uiso 1 1 calc R . .
C41 C 0.1322(2) 0.0214(3) 0.46260(12) 0.0233(12) Uani 1 1 d . . .
C42 C 0.1973(2) 0.0138(3) 0.47441(13) 0.0251(12) Uani 1 1 d . . .
C43 C 0.2175(2) -0.0606(4) 0.49805(14) 0.0332(14) Uani 1 1 d . . .
H68 H 0.2619 -0.0669 0.5056 0.040 Uiso 1 1 calc R . .
C44 C 0.1750(3) -0.1262(4) 0.51098(13) 0.0350(13) Uani 1 1 d . . .
C45 C 0.1109(2) -0.1184(4) 0.49884(13) 0.0311(13) Uani 1 1 d . . .
H69 H 0.0815 -0.1632 0.5075 0.037 Uiso 1 1 calc R . .
C46 C 0.0884(2) -0.0468(4) 0.47426(13) 0.0245(12) Uani 1 1 d . . .
C47 C 0.2454(2) 0.0861(4) 0.46258(14) 0.0332(13) Uani 1 1 d . . .
H70 H 0.2366 0.0971 0.4371 0.050 Uiso 1 1 calc R . .
H71 H 0.2886 0.0592 0.4679 0.050 Uiso 1 1 calc R . .
H72 H 0.2422 0.1491 0.4750 0.050 Uiso 1 1 calc R . .
C48 C 0.1982(3) -0.2040(4) 0.53796(15) 0.0506(17) Uani 1 1 d . . .
H73 H 0.2374 -0.2345 0.5313 0.076 Uiso 1 1 calc R . .
H74 H 0.1652 -0.2549 0.5389 0.076 Uiso 1 1 calc R . .
H75 H 0.2070 -0.1729 0.5612 0.076 Uiso 1 1 calc R . .
C49 C 0.0190(2) -0.0475(4) 0.46091(13) 0.0334(13) Uani 1 1 d . . .
H76 H 0.0133 -0.0772 0.4373 0.050 Uiso 1 1 calc R . .
H77 H 0.0027 0.0205 0.4597 0.050 Uiso 1 1 calc R . .
H78 H -0.0046 -0.0864 0.4769 0.050 Uiso 1 1 calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 C1 2.016(5) . ?
Sn1 C14 2.110(4) . ?
Sn1 C41 2.150(5) . ?
C1 C2 1.452(6) . ?
C1 C13 1.456(6) . ?
C2 C3 1.394(6) . ?
C2 C7 1.410(6) . ?
C3 C4 1.384(6) . ?
C3 H1 0.9500 . ?
C4 C5 1.391(7) . ?
C4 H2 0.9500 . ?
C5 C6 1.375(7) . ?
C5 H3 0.9500 . ?
C6 C7 1.400(6) . ?
C6 H4 0.9500 . ?
C7 C8 1.446(6) . ?
C8 C9 1.378(6) . ?
C8 C13 1.425(6) . ?
C9 C10 1.379(7) . ?
C9 H5 0.9500 . ?
C10 C11 1.400(7) . ?
C10 H6 0.9500 . ?
C11 C12 1.376(6) . ?
C11 H7 0.9500 . ?
C12 C13 1.414(6) . ?
C12 H8 0.9500 . ?
C14 C15 1.429(6) . ?
C14 C19 1.431(6) . ?
C15 C16 1.398(6) . ?
C15 C20 1.533(6) . ?
C16 C17 1.396(6) . ?
C16 H9 0.9500 . ?
C17 C18 1.392(6) . ?
C17 C21 1.514(6) . ?
C18 C19 1.398(6) . ?
C18 H10 0.9500 . ?
C19 C22 1.515(6) . ?
C20 Si1 1.884(5) . ?
C20 Si2 1.904(5) . ?
C20 H11 1.0000 . ?
C21 Si3 1.887(5) . ?
C21 Si4 1.899(4) . ?
C21 H12 1.0000 . ?
C22 Si6 1.898(4) . ?
C22 Si5 1.901(4) . ?
C22 H13 1.0000 . ?
Si1 C24 1.843(5) . ?
Si1 C25 1.848(6) . ?
Si1 C23 1.881(6) . ?
Si2 C27 1.872(5) . ?
Si2 C26 1.873(5) . ?
Si2 C28 1.876(5) . ?
Si3 C29 1.845(5) . ?
Si3 C31 1.861(5) . ?
Si3 C30 1.868(5) . ?
Si4 C33 1.862(5) . ?
Si4 C32 1.876(5) . ?
Si4 C34 1.882(5) . ?
Si5 C36 1.851(5) . ?
Si5 C35 1.866(5) . ?
Si5 C37 1.878(5) . ?
Si6 C40 1.857(5) . ?
Si6 C38 1.864(5) . ?
Si6 C39 1.881(5) . ?
C23 H14 0.9800 . ?
C23 H15 0.9800 . ?
C23 H16 0.9800 . ?
C24 H17 0.9800 . ?
C24 H18 0.9800 . ?
C24 H19 0.9800 . ?
C25 H20 0.9800 . ?
C25 H21 0.9800 . ?
C25 H22 0.9800 . ?
C26 H23 0.9800 . ?
C26 H24 0.9800 . ?
C26 H25 0.9800 . ?
C27 H26 0.9800 . ?
C27 H27 0.9800 . ?
C27 H28 0.9800 . ?
C28 H29 0.9800 . ?
C28 H30 0.9800 . ?
C28 H31 0.9800 . ?
C29 H32 0.9800 . ?
C29 H33 0.9800 . ?
C29 H34 0.9800 . ?
C30 H35 0.9800 . ?
C30 H36 0.9800 . ?
C30 H37 0.9800 . ?
C31 H38 0.9800 . ?
C31 H39 0.9800 . ?
C31 H40 0.9800 . ?
C32 H41 0.9800 . ?
C32 H42 0.9800 . ?
C32 H43 0.9800 . ?
C33 H44 0.9800 . ?
C33 H45 0.9800 . ?
C33 H46 0.9800 . ?
C34 H47 0.9800 . ?
C34 H48 0.9800 . ?
C34 H49 0.9800 . ?
C35 H50 0.9800 . ?
C35 H51 0.9800 . ?
C35 H52 0.9800 . ?
C36 H53 0.9800 . ?
C36 H54 0.9800 . ?
C36 H55 0.9800 . ?
C37 H56 0.9800 . ?
C37 H57 0.9800 . ?
C37 H58 0.9800 . ?
C38 H59 0.9800 . ?
C38 H60 0.9800 . ?
C38 H61 0.9800 . ?
C39 H62 0.9800 . ?
C39 H63 0.9800 . ?
C39 H64 0.9800 . ?
C40 H65 0.9800 . ?
C40 H66 0.9800 . ?
C40 H67 0.9800 . ?
C41 C42 1.400(6) . ?
C41 C46 1.409(6) . ?
C42 C43 1.386(6) . ?
C42 C47 1.511(6) . ?
C43 C44 1.388(7) . ?
C43 H68 0.9500 . ?
C44 C45 1.381(7) . ?
C44 C48 1.515(7) . ?
C45 C46 1.395(6) . ?
C45 H69 0.9500 . ?
C46 C49 1.494(6) . ?
C47 H70 0.9800 . ?
C47 H71 0.9800 . ?
C47 H72 0.9800 . ?
C48 H73 0.9800 . ?
C48 H74 0.9800 . ?
C48 H75 0.9800 . ?
C49 H76 0.9800 . ?
C49 H77 0.9800 . ?
C49 H78 0.9800 . ?
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2022-09-15T14:20:00+03:00
'Updated bibliographic information.'
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652957
