#------------------------------------------------------------------------------
#$Date: 2018-08-20 02:12:30 +0300 (Mon, 20 Aug 2018) $
#$Revision: 209959 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/10/4061018.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_4061018
loop_
_publ_author_name
'Bai, Dong-Ren'
'Wang, Suning'
_publ_section_title
;
 Comparative Study on Tetrahedral and Tripodal Luminescent Silane
 and Methane Compounds with a 2,2'-Dipyridylamino Group
;
_journal_coden_ASTM              ORGND7
_journal_issue                   25
_journal_name_full               Organometallics
_journal_page_first              5958
_journal_page_last               5966
_journal_paper_doi               10.1021/om049382y
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C72 H56 Cl24 N12 Si'
_chemical_formula_weight         1968.18
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.5779(17)
_cell_length_b                   25.5779(17)
_cell_length_c                   13.7775(14)
_cell_measurement_temperature    298(2)
_cell_volume                     9013.6(12)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.450
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4061018
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'
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
Si1 Si 0.0000 0.2500 0.1250 0.0427(6) Uani 1 4 d S . .
Cl1A Cl 0.28281(8) 0.35624(8) 0.22030(14) 0.1519(8) Uani 1 1 d . . .
Cl2B Cl 0.36238(7) 0.39349(8) 0.34807(14) 0.1451(8) Uani 1 1 d . . .
Cl3A Cl 0.28537(11) 0.46407(8) 0.27135(18) 0.1773(10) Uani 1 1 d . . .
Cl4B Cl 0.3977(4) 0.3781(2) 0.0613(8) 0.132(3) Uani 0.50 1 d P . .
Cl4A Cl 0.4175(4) 0.3716(5) 0.0471(9) 0.214(6) Uani 0.50 1 d P . .
Cl5B Cl 0.4976(7) 0.4195(6) -0.0146(11) 0.173(5) Uani 0.50 1 d P . .
Cl5A Cl 0.4865(6) 0.4402(5) -0.0185(8) 0.161(4) Uani 0.50 1 d P . .
Cl6B Cl 0.4581(3) 0.3155(2) -0.0511(7) 0.278(5) Uani 0.50 1 d P . .
Cl6A Cl 0.4942(2) 0.3410(2) -0.0931(4) 0.183(2) Uani 0.50 1 d P . .
C1 C 0.05247(14) 0.27538(14) 0.2068(3) 0.0450(10) Uani 1 1 d . . .
C2 C 0.03924(15) 0.30580(15) 0.2877(3) 0.0579(11) Uani 1 1 d . . .
H2A H 0.0043 0.3147 0.2971 0.069 Uiso 1 1 calc R . .
C3 C 0.07546(16) 0.32310(15) 0.3537(3) 0.0566(11) Uani 1 1 d . . .
H3A H 0.0648 0.3424 0.4074 0.068 Uiso 1 1 calc R . .
C4 C 0.12811(16) 0.31177(15) 0.3402(3) 0.0513(10) Uani 1 1 d . . .
C5 C 0.14247(16) 0.28253(16) 0.2607(3) 0.0599(12) Uani 1 1 d . . .
H5A H 0.1776 0.2750 0.2502 0.072 Uiso 1 1 calc R . .
C6 C 0.10529(16) 0.26437(15) 0.1965(3) 0.0551(11) Uani 1 1 d . . .
H6A H 0.1160 0.2440 0.1442 0.066 Uiso 1 1 calc R . .
C7 C 0.16017(16) 0.38099(16) 0.4465(4) 0.0579(11) Uani 1 1 d . . .
C8 C 0.14994(19) 0.42232(19) 0.3856(4) 0.0839(15) Uani 1 1 d . . .
H8A H 0.1490 0.4178 0.3187 0.101 Uiso 1 1 calc R . .
C9 C 0.1411(2) 0.4711(2) 0.4272(5) 0.106(2) Uani 1 1 d . . .
H9A H 0.1324 0.4995 0.3885 0.127 Uiso 1 1 calc R . .
C10 C 0.1452(2) 0.4766(2) 0.5241(5) 0.106(2) Uani 1 1 d . . .
H10A H 0.1402 0.5090 0.5533 0.127 Uiso 1 1 calc R . .
C11 C 0.1569(2) 0.4343(2) 0.5776(4) 0.0954(17) Uani 1 1 d . . .
H11A H 0.1608 0.4386 0.6442 0.114 Uiso 1 1 calc R . .
C12 C 0.20452(17) 0.29605(16) 0.4433(3) 0.0581(11) Uani 1 1 d . . .
C13 C 0.1951(2) 0.24339(18) 0.4562(3) 0.0756(14) Uani 1 1 d . . .
H13A H 0.1622 0.2292 0.4445 0.091 Uiso 1 1 calc R . .
C14 C 0.2364(3) 0.2121(2) 0.4872(4) 0.0938(17) Uani 1 1 d . . .
H14A H 0.2319 0.1763 0.4949 0.113 Uiso 1 1 calc R . .
C15 C 0.2832(2) 0.2349(2) 0.5062(4) 0.0922(17) Uani 1 1 d . . .
H15A H 0.3113 0.2147 0.5269 0.111 Uiso 1 1 calc R . .
C16 C 0.28866(18) 0.2869(2) 0.4948(4) 0.0818(15) Uani 1 1 d . . .
H16A H 0.3208 0.3018 0.5096 0.098 Uiso 1 1 calc R . .
C17 C 0.2972(2) 0.4009(2) 0.3115(4) 0.0924(16) Uani 1 1 d . . .
C18 C 0.4463(3) 0.3847(3) -0.0447(6) 0.141(3) Uani 1 1 d . . .
N1 N 0.16562(13) 0.33013(13) 0.4081(2) 0.0611(10) Uani 1 1 d . . .
N2 N 0.16320(15) 0.38627(14) 0.5409(3) 0.0721(11) Uani 1 1 d . . .
N3 N 0.25045(14) 0.31817(14) 0.4634(3) 0.0688(10) Uani 1 1 d . . .
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
Si1 C1 1.869(4) 15 ?
Si1 C1 1.869(4) 6_454 ?
Si1 C1 1.869(4) . ?
Si1 C1 1.869(4) 12_666 ?
Cl1A C17 1.737(5) . ?
Cl2B C17 1.752(5) . ?
Cl3A C17 1.734(5) . ?
Cl4B Cl4A 0.567(18) . ?
Cl4B C18 1.924(13) . ?
Cl4A C18 1.501(13) . ?
Cl4A Cl6B 2.230(14) . ?
Cl5B Cl5A 0.60(2) . ?
Cl5B C18 1.64(2) . ?
Cl5B Cl6A 2.280(17) . ?
Cl5A C18 1.789(19) . ?
Cl6B Cl6A 1.270(8) . ?
Cl6B C18 1.799(10) . ?
Cl6A C18 1.789(9) . ?
C1 C6 1.388(5) . ?
C1 C2 1.400(5) . ?
C2 C3 1.371(5) . ?
C3 C4 1.390(5) . ?
C4 C5 1.377(5) . ?
C4 N1 1.420(5) . ?
C5 C6 1.380(5) . ?
C7 N2 1.311(5) . ?
C7 C8 1.374(6) . ?
C7 N1 1.411(5) . ?
C8 C9 1.390(7) . ?
C9 C10 1.347(8) . ?
C10 C11 1.343(7) . ?
C11 N2 1.338(6) . ?
C12 N3 1.333(5) . ?
C12 C13 1.380(6) . ?
C12 N1 1.409(5) . ?
C13 C14 1.392(6) . ?
C14 C15 1.357(7) . ?
C15 C16 1.346(7) . ?
C16 N3 1.335(5) . ?
