#------------------------------------------------------------------------------
#$Date: 2018-07-17 12:28:41 +0300 (Tue, 17 Jul 2018) $
#$Revision: 209080 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/15/8101578.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_8101578
loop_
_publ_author_name
'Dakternieks, D.'
'Lim, A. E. K.'
'Jurkschat, K.'
'Tiekink, E. R. T.'
_publ_section_title
;
Crystal structure of chloro[4-(1-chloro-1,1-diphenylstannyl)-butyl]
diphenylstannane, Ph₂ClSn(CH₂)₄SnPh₂Cl
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              515
_journal_page_last               516
_journal_volume                  214
_journal_year                    1999
_chemical_formula_moiety         'C28 H28 Cl2 Sn2'
_chemical_formula_sum            'C28 H28 Cl2 Sn2'
_chemical_formula_weight         672.82
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                100.85(6)
_cell_angle_beta                 102.58(5)
_cell_angle_gamma                99.92(3)
_cell_formula_units_Z            1
_cell_length_a                   9.146(3)
_cell_length_b                   12.946(6)
_cell_length_c                   6.360(5)
_cell_measurement_temperature    293
_cell_volume                     703.8(8)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.587
_refine_ls_R_factor_obs          0.0420
_refine_ls_wR_factor_obs         0.0500
_cod_depositor_comments
;
 Correcting the _cell_formula_units_Z data item value by changing it from
 '1 (dimer)' to '1'.

 Antanas Vaitkus,
 2018-07-17
;
_cod_original_formula_units_Z    '1 (dimer)'
_cod_database_code               8101578
loop_
_symmetry_equiv_pos_as_xyz
'  +x,  +y,  +z'
'  -x,  -y,  -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_refinement_flags
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Sn 0.38214(3) 0.18445(2) 0.09179(5) 0.04985(8) 1.000 . Uani d ?
Cl 0.3629(2) 0.1609(1) -0.2969(2) 0.0744(4) 1.000 . Uani d ?
C(1) 0.2221(5) 0.0469(3) 0.1064(7) 0.059(1) 1.000 . Uani d ?
C(2) 0.0600(4) 0.0429(3) -0.0199(7) 0.053(1) 1.000 . Uani d ?
C(3) 0.3117(4) 0.3327(3) 0.1662(7) 0.054(1) 1.000 . Uani d ?
C(4) 0.3272(6) 0.3836(4) 0.3832(9) 0.073(2) 1.000 . Uani d ?
C(5) 0.2802(7) 0.4802(5) 0.432(1) 0.092(2) 1.000 . Uani d ?
C(6) 0.2184(8) 0.5258(5) 0.274(1) 0.098(2) 1.000 . Uani d ?
C(7) 0.2006(8) 0.4768(6) 0.058(1) 0.111(3) 1.000 . Uani d ?
C(8) 0.2457(7) 0.3784(4) 0.0028(9) 0.083(2) 1.000 . Uani d ?
C(9) 0.6211(4) 0.1995(3) 0.2256(8) 0.055(1) 1.000 . Uani d ?
C(10) 0.6731(5) 0.1521(4) 0.4025(9) 0.074(2) 1.000 . Uani d ?
C(11) 0.8292(7) 0.1664(5) 0.494(1) 0.090(2) 1.000 . Uani d ?
C(12) 0.9325(5) 0.2271(5) 0.413(1) 0.082(2) 1.000 . Uani d ?
C(13) 0.8816(6) 0.2714(4) 0.241(1) 0.081(2) 1.000 . Uani d ?
C(14) 0.7276(5) 0.2571(4) 0.1505(8) 0.066(1) 1.000 . Uani d ?
H(1) 0.2238 0.0492 0.2571 0.071 1.000 . Uiso c ?
H(1) 0.2520 -0.0164 0.0448 0.071 1.000 . Uiso c ?
H(2) 0.0370 0.1112 0.0243 0.063 1.000 . Uiso c ?
H(2) 0.0549 0.0283 -0.1737 0.063 1.000 . Uiso c ?
H(4) 0.3702 0.3527 0.4998 0.087 1.000 . Uiso c ?
H(5) 0.2926 0.5144 0.5830 0.110 1.000 . Uiso c ?
H(6) 0.1873 0.5918 0.3111 0.117 1.000 . Uiso c ?
H(7) 0.1574 0.5089 -0.0558 0.133 1.000 . Uiso c ?
H(8) 0.2302 0.3438 -0.1484 0.099 1.000 . Uiso c ?
H(10) 0.6013 0.1105 0.4587 0.088 1.000 . Uiso c ?
H(11) 0.8646 0.1341 0.6118 0.109 1.000 . Uiso c ?
H(12) 1.0395 0.2382 0.4780 0.098 1.000 . Uiso c ?
H(13) 0.9533 0.3124 0.1836 0.098 1.000 . Uiso c ?
H(14) 0.6943 0.2887 0.0305 0.080 1.000 . Uiso c ?
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
Sn Cl 2.397(2) . . ?
Sn C(1) 2.132(6) . . ?
Sn C(3) 2.131(5) . . ?
Sn C(9) 2.126(5) . . ?
C(1) C(2) 1.511(8) . . ?
C(1) H(1a) 0.95 . . no
C(1) H(1b) 0.95 . . no
C(2) C(2) 1.52(1) . . ?
C(2) H(2a) 0.95 . . no
C(2) H(2b) 0.95 . . no
C(3) C(4) 1.378(9) . . ?
C(3) C(8) 1.369(9) . . ?
C(4) C(5) 1.39(1) . . ?
C(4) H(4) 0.95 . . no
C(5) C(6) 1.33(1) . . ?
C(5) H(5) 0.95 . . no
C(6) C(7) 1.36(1) . . ?
C(6) H(6) 0.95 . . no
C(7) C(8) 1.41(1) . . ?
C(7) H(7) 0.95 . . no
C(8) H(8) 0.95 . . no
C(9) C(10) 1.413(9) . . ?
C(9) C(14) 1.349(8) . . ?
C(10) C(11) 1.384(9) . . ?
C(10) H(10) 0.95 . . no
C(11) C(12) 1.37(1) . . ?
C(11) H(11) 0.95 . . no
C(12) C(13) 1.36(1) . . ?
C(12) H(12) 0.95 . . no
C(13) C(14) 1.367(9) . . ?
C(13) H(13) 0.95 . . no
C(14) H(14) 0.95 . . no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653865
