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#$Date: 2016-03-06 02:52:29 +0200 (Sun, 06 Mar 2016) $
#$Revision: 177945 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100474.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_1100474
loop_
_publ_author_name
'Möhlen, M.'
'Harms, K.'
'Dehnicke, K.'
'Magull, J.'
'Goesmann, H.'
'Fenske, D.'
_publ_section_title
;
 Phosphanimin- und Phosphaniminato-Komplexe von Bor. Synthese und
 Kristallstrukturen von [BF₃(Me₃SiNPEt₃)], [BCl₂(NPPh₃)]₂,
 [BCl₂(NPEt₃)]₂, [B₂Cl₃(NPEt₃)₂]⁺BCl₄⁻ und
 [B₂Cl₂(NPiPr₃)₃]⁺BCl₄⁻
;
_journal_coden_ASTM              ZAACAB
_journal_issue                   10
_journal_name_full
;
 Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              1692
_journal_page_last               1700
_journal_paper_doi               10.1002/zaac.19966221011
_journal_volume                  622
_journal_year                    1996
_chemical_formula_sum            'C12 H30 B3 Cl7 N2 P2'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.093(2)
_cell_length_b                   16.198(4)
_cell_length_c                   24.107(4)
_cod_database_code               1100474
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
5 -x,-y,-z
6 -1/2+x,y,-1/2-z
7 -1/2-x,-1/2+y,z
8 x,-1/2-y,-1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.3349(2) 0.1405(1) 0.3601(1)
C2 C 0.2385(2) 0.0934(2) 0.3769(1)
C3 C 0.2036(2) 0.2699(1) 0.3128(1)
C4 C 0.2111(2) 0.3253(2) 0.3642(1)
C5 C 0.4260(2) 0.2741(1) 0.2978(1)
C6 C 0.4246(2) 0.3342(2) 0.2492(1)
C7 C 0.1813(2) -0.0442(1) 0.1254(1)
C8 C 0.0794(2) -0.0026(2) 0.1365(1)
C9 C 0.3969(2) -0.0359(1) 0.1029(1)
C10 C 0.4901(2) 0.0121(4) 0.0822(1)
C11 C 0.2590(2) 0.0895(1) 0.0551(1)
C12 C 0.2478(2) 0.0404(2) 0.0010(1)
B1 B 0.3577(2) 0.0741(1) 0.2247(1)
B2 B 0.2620(2) 0.1590(1) 0.1911(1)
B3 B 0.4263(2) 0.2145(2) 0.5161(1)
Cl1 Cl 0.3244(1) -0.0240(1) 0.2597(1)
Cl2 Cl 0.4997(1) 0.0847(1) 0.2237(1)
Cl3 Cl 0.1847(1) 0.2352(1) 0.1612(1)
Cl4 Cl 0.2863(1) 0.2031(1) 0.5090(1)
Cl5 Cl 0.4892(1) 0.1156(1) 0.5008(1)
Cl6 Cl 0.4575(1) 0.2472(1) 0.5882(1)
Cl7 Cl 0.4707(1) 0.2953(1) 0.4666(1)
P1 P 0.3160(1) 0.2085(1) 0.3023(1)
P2 P 0.2852(1) 0.0261(1) 0.1138(1)
N1 N 0.3024(1) 0.1526(1) 0.2463(1)
N2 N 0.3052(1) 0.0860(1) 0.1676(1)
H1 H 0.3885(2) 0.1007(1) 0.3507(1)
H2 H 0.3588(2) 0.1729(1) 0.3919(1)
H3 H 0.1906(6) 0.1311(3) 0.3942(7)
H4 H 0.2563(3) 0.0499(8) 0.4029(6)
H5 H 0.2073(8) 0.0692(10) 0.3442(2)
H6 H 0.1924(2) 0.3045(1) 0.2800(1)
H7 H 0.1445(2) 0.2333(1) 0.3168(1)
H8 H 0.1477(5) 0.3555(8) 0.3688(4)
H9 H 0.2670(9) 0.3640(7) 0.3596(3)
H10 H 0.2233(13) 0.2915(2) 0.3968(1)
H11 H 0.4317(2) 0.3058(1) 0.3323(1)
H12 H 0.4871(2) 0.2394(1) 0.2948(1)
H13 H 0.4875(7) 0.3658(9) 0.2488(5)
H14 H 0.3670(9) 0.3715(8) 0.2530(5)
H15 H 0.4182(16) 0.3036(2) 0.2147(1)
H16 H 0.1742(2) -0.0798(1) 0.0927(1)
H17 H 0.1982(2) -0.0797(1) 0.1570(1)
H18 H 0.0273(3) -0.0443(2) 0.1422(8)
H19 H 0.0609(7) 0.0316(9) 0.1050(3)
H20 H 0.0848(4) 0.0316(9) 0.1694(5)
H21 H 0.4147(2) -0.0631(1) 0.1379(1)
H22 H 0.3807(2) -0.0791(1) 0.0759(1)
H23 H 0.5488(4) -0.0244(4) 0.0808(8)
H24 H 0.5042(9) 0.0576(8) 0.1073(5)
H25 H 0.4764(6) 0.0336(10) 0.0454(4)
H26 H 0.1958(2) 0.1204(1) 0.0618(1)
H27 H 0.3144(2) 0.1297(1) 0.0507(1)
H28 H 0.2389(14) 0.0782(2) -0.0299(1)
H29 H 0.1887(8) 0.0044(8) 0.0035(3)
H30 H 0.3086(6) 0.0073(9) -0.0050(4)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.78
Cl 0.99
N 0.68
P 1.05
