#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/09/8100948.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_8100948
loop_
_publ_author_name
'Ahmed, I. A.'
'Blachnik, R.'
'Reuter, H.'
'Eickmeier, H.'
_publ_section_title
;
Crystal structure of tris(ethyldimethylphenylammonium) nonabromodiantimonate
(III), [EtMe2PhN]3[Sb2Br9]
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              207
_journal_page_last               208
_journal_volume                  216
_journal_year                    2001
_chemical_formula_structural     '[EtMe2PhN]3[Sb2Br9]'
_chemical_formula_sum            'C30 H46 Br9 N3 Sb2'
_chemical_formula_weight         1411.39
_space_group_IT_number           14
_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                90.00
_cell_angle_beta                 92.63(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.366(3)
_cell_length_b                   13.2500(18)
_cell_length_c                   18.237(7)
_cell_measurement_temperature    293(2)
_cell_volume                     4433.3(19)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.115
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8100948
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Br1 Br 0.61744(10) 0.54992(15) 0.03414(9) 0.0711(5) Uani 1 4 d . . .
Br2 Br 0.53415(9) 0.34727(15) 0.15676(10) 0.0645(5) Uani 1 4 d . . .
Br3 Br 0.64171(9) 0.56300(14) 0.24582(9) 0.0632(5) Uani 1 4 d . . .
Br4 Br 0.72848(10) 0.28208(15) 0.02912(9) 0.0678(5) Uani 1 4 d . . .
Br5 Br 0.81620(9) 0.50455(14) 0.14012(9) 0.0623(5) Uani 1 4 d . . .
Br6 Br 0.73228(9) 0.27637(14) 0.24555(9) 0.0618(5) Uani 1 4 d . . .
Br7 Br 0.95632(9) 0.28084(14) 0.04275(9) 0.0635(5) Uani 1 4 d . . .
Br8 Br 0.85979(10) 0.07866(13) 0.14305(10) 0.0655(5) Uani 1 4 d . . .
Br9 Br 0.95290(9) 0.30041(14) 0.25188(9) 0.0605(5) Uani 1 4 d . . .
Sb1 Sb 0.66472(5) 0.43013(8) 0.14133(5) 0.0440(3) Uani 1 4 d . . .
Sb2 Sb 0.85227(5) 0.27758(8) 0.14145(5) 0.0439(3) Uani 1 4 d . . .
N11 N 0.8539(6) 1.0085(9) 0.3738(6) 0.048(3) Uani 1 4 d . . .
C11 C 0.7955(8) 0.9460(12) 0.3363(8) 0.051(4) Uani 1 4 d . . .
C12 C 0.8074(12) 0.8745(15) 0.2837(10) 0.078(5) Uani 1 4 d . . .
H12A H 0.8544 0.8622 0.2689 0.093 Uiso 1 4 calc R . .
C13 C 0.7485(14) 0.8201(16) 0.2523(11) 0.090(7) Uani 1 4 d . . .
H13A H 0.7555 0.7725 0.2157 0.107 Uiso 1 4 calc R . .
C14 C 0.6818(15) 0.8383(17) 0.2762(14) 0.098(7) Uani 1 4 d . . .
H14A H 0.6434 0.7984 0.2581 0.118 Uiso 1 4 calc R . .
C15 C 0.6671(11) 0.9118(18) 0.3253(15) 0.097(7) Uani 1 4 d . . .
H15A H 0.6194 0.9263 0.3367 0.116 Uiso 1 4 calc R . .
C16 C 0.7256(10) 0.9649(16) 0.3581(12) 0.080(6) Uani 1 4 d . . .
H16A H 0.7177 1.0125 0.3943 0.096 Uiso 1 4 calc R . .
C17 C 0.8366(10) 1.1163(12) 0.3666(10) 0.066(5) Uani 1 4 d . . .
H17A H 0.8358 1.1351 0.3157 0.099 Uiso 1 4 calc R . .
H17B H 0.8729 1.1552 0.3934 0.099 Uiso 1 4 calc R . .
H17C H 0.7897 1.1291 0.3858 0.099 Uiso 1 4 calc R . .
C18 C 0.9278(9) 0.9867(15) 0.3417(9) 0.067(5) Uani 1 4 d . . .
H18A H 0.9399 0.9163 0.3503 0.081 Uiso 1 4 calc R . .
H18B H 0.9236 0.9971 0.2891 0.081 Uiso 1 4 calc R . .
C19 C 0.8567(11) 0.9786(17) 0.4530(9) 0.083(6) Uani 1 4 d . . .
H19A H 0.8106 0.9926 0.4736 0.125 Uiso 1 4 calc R . .
H19B H 0.8943 1.0162 0.4791 0.125 Uiso 1 4 calc R . .
H19C H 0.8670 0.9077 0.4572 0.125 Uiso 1 4 calc R . .
C110 C 0.9893(11) 1.0507(19) 0.3730(13) 0.099(7) Uani 1 4 d . . .
H11A H 1.0337 1.0324 0.3506 0.148 Uiso 1 4 calc R . .
H11B H 0.9946 1.0401 0.4251 0.148 Uiso 1 4 calc R . .
H11C H 0.9787 1.1206 0.3634 0.148 Uiso 1 4 calc R . .
N21 N 0.4797(6) 0.8208(10) 0.0921(7) 0.053(3) Uani 1 4 d . . .
C21 C 0.5359(8) 0.8987(13) 0.1049(8) 0.054(4) Uani 1 4 d . . .
C22 C 0.6025(10) 0.8812(18) 0.0753(13) 0.097(8) Uani 1 4 d . . .
H22A H 0.6104 0.8242 0.0469 0.116 Uiso 1 4 calc R . .
C23 C 0.6562(9) 0.9499(14) 0.0890(11) 0.081(6) Uani 1 4 d . . .
H23A H 0.7027 0.9357 0.0735 0.097 Uiso 1 4 calc R . .
C24 C 0.6452(10) 1.0384(15) 0.1244(12) 0.086(6) Uani 1 4 d . . .
H24A H 0.6809 1.0882 0.1273 0.103 Uiso 1 4 calc R . .
C25 C 0.5813(13) 1.0513(15) 0.1546(11) 0.085(6) Uani 1 4 d . . .
H25A H 0.5745 1.1081 0.1834 0.102 Uiso 1 4 calc R . .
C26 C 0.5242(10) 0.9827(13) 0.1447(10) 0.066(5) Uani 1 4 d . . .
H26A H 0.4793 0.9943 0.1648 0.079 Uiso 1 4 calc R . .
C27 C 0.4041(10) 0.8579(18) 0.1066(13) 0.093(7) Uani 1 4 d . . .
H27A H 0.3920 0.9135 0.0746 0.139 Uiso 1 4 calc R . .
H27B H 0.4025 0.8795 0.1567 0.139 Uiso 1 4 calc R . .
H27C H 0.3697 0.8042 0.0977 0.139 Uiso 1 4 calc R . .
C28 C 0.4764(11) 0.7809(17) 0.0152(10) 0.083(6) Uani 1 4 d . . .
H28A H 0.4643 0.8348 -0.0184 0.124 Uiso 1 4 calc R . .
H28B H 0.4399 0.7292 0.0105 0.124 Uiso 1 4 calc R . .
H28C H 0.5229 0.7532 0.0041 0.124 Uiso 1 4 calc R . .
C29 C 0.4976(9) 0.7342(14) 0.1444(9) 0.068(5) Uani 1 4 d . . .
H29A H 0.4981 0.7602 0.1941 0.082 Uiso 1 4 calc R . .
H29B H 0.5466 0.7110 0.1356 0.082 Uiso 1 4 calc R . .
C210 C 0.4465(11) 0.6433(17) 0.1395(13) 0.095(7) Uani 1 4 d . . .
H21A H 0.4637 0.5924 0.1735 0.142 Uiso 1 4 calc R . .
H21B H 0.4453 0.6165 0.0906 0.142 Uiso 1 4 calc R . .
H21C H 0.3983 0.6639 0.1514 0.142 Uiso 1 4 calc R . .
N31 N 0.8585(11) 0.9755(16) 0.8997(9) 0.108(7) Uani 1 4 d . . .
C31 C 0.8328(11) 0.8940(14) 0.9474(10) 0.074(5) Uani 1 4 d . . .
C32 C 0.8725(10) 0.8676(14) 1.0093(8) 0.063(5) Uani 1 4 d . . .
H32 H 0.9167 0.8980 1.0229 0.076 Uiso 1 4 calc R . .
C33 C 0.8400(11) 0.7873(18) 1.0529(12) 0.083(7) Uani 1 4 d . . .
H33A H 0.8629 0.7671 1.0970 0.100 Uiso 1 4 calc R . .
C34 C 0.7782(17) 0.7436(19) 1.0295(13) 0.106(9) Uani 1 4 d . . .
H34A H 0.7597 0.6929 1.0586 0.127 Uiso 1 4 calc R . .
C35 C 0.7398(16) 0.7673(17) 0.9662(15) 0.109(9) Uani 1 4 d . . .
H35A H 0.6967 0.7343 0.9523 0.131 Uiso 1 4 calc R . .
C36 C 0.7682(11) 0.8431(15) 0.9236(11) 0.080(6) Uani 1 4 d . . .
H36A H 0.7447 0.8606 0.8792 0.096 Uiso 1 4 calc R . .
C37 C 0.7960(14) 1.0767(15) 0.9151(13) 0.105(8) Uani 1 4 d . . .
H37A H 0.7475 1.0559 0.9003 0.158 Uiso 1 4 calc R . .
H37B H 0.8092 1.1345 0.8869 0.158 Uiso 1 4 calc R . .
H37C H 0.7979 1.0939 0.9663 0.158 Uiso 1 4 calc R . .
C38 C 0.9322(14) 1.020(2) 0.9269(13) 0.140(13) Uani 1 4 d . . .
H38A H 0.9698 0.9705 0.9218 0.210 Uiso 1 4 calc R . .
H38B H 0.9299 1.0388 0.9776 0.210 Uiso 1 4 calc R . .
H38C H 0.9429 1.0785 0.8982 0.210 Uiso 1 4 calc R . .
C39 C 0.8478(16) 0.972(3) 0.8306(16) 0.161(17) Uani 1 4 d . . .
C310 C 0.9062(12) 0.8803(17) 0.8157(11) 0.088(7) Uani 1 4 d . . .
H31A H 0.9051 0.8650 0.7642 0.132 Uiso 1 4 calc R . .
H31B H 0.8929 0.8213 0.8426 0.132 Uiso 1 4 calc R . .
H31C H 0.9544 0.9012 0.8316 0.132 Uiso 1 4 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
Br1 Sb1 2.634(2) . ?
Br2 Sb1 2.6642(19) . ?
Br3 Sb1 2.643(2) . ?
Br4 Sb2 2.990(2) . ?
Br5 Sb1 2.9528(19) . ?
Br6 Sb2 2.974(2) . ?
Br6 Sb1 3.014(2) . ?
Br7 Sb2 2.685(2) . ?
Br8 Sb2 2.639(2) . ?
Br9 Sb2 2.687(2) . ?
N11 C17 1.47(2) . ?
N11 C11 1.49(2) . ?
N11 C19 1.50(2) . ?
N11 C18 1.531(19) . ?
C11 C12 1.37(2) . ?
C11 C16 1.38(2) . ?
C12 C13 1.40(3) . ?
C13 C14 1.34(3) . ?
C14 C15 1.36(3) . ?
C15 C16 1.40(3) . ?
C18 C110 1.50(3) . ?
N21 C21 1.47(2) . ?
N21 C28 1.50(2) . ?
N21 C27 1.51(2) . ?
N21 C29 1.52(2) . ?
C21 C26 1.35(2) . ?
C21 C22 1.38(2) . ?
C22 C23 1.36(3) . ?
C23 C24 1.36(3) . ?
C24 C25 1.33(3) . ?
C25 C26 1.39(3) . ?
C29 C210 1.53(3) . ?
N31 C39 1.27(3) . ?
N31 C31 1.48(2) . ?
N31 C38 1.54(3) . ?
N31 C37 1.80(3) . ?
C31 C32 1.36(2) . ?
C31 C36 1.42(3) . ?
C32 C33 1.47(3) . ?
C33 C34 1.33(3) . ?
C34 C35 1.36(4) . ?
C35 C36 1.39(3) . ?
C39 C310 1.65(5) . ?
