#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/03/8100321.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_8100321
loop_
_publ_author_name
'Kochel, Andrzej'
_publ_section_title
;
Crystal structure of pyridynium pentachloro(pyridine)rhenate(IV), 
(C₅H₆N)(C₅H₅N)ReCl₅
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              207
_journal_page_last               208
_journal_volume                  218
_journal_year                    2003
_chemical_formula_structural     'C10 H11 Cl5 N2 Re '
_chemical_formula_sum            'C10 H11 Cl5 N2 Re'
_chemical_formula_weight         522.66
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 103.14(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.1930(10)
_cell_length_b                   6.9910(10)
_cell_length_c                   15.142(3)
_cell_measurement_temperature    100(1)
_cell_volume                     741.5(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.341
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               8100321
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Re Re 0.10379(10) 0.2500 0.27954(4) 0.01853(16) Uani 1 d S . .
Cl1 Cl -0.0564(4) 0.0116(4) 0.34297(16) 0.0206(5) Uani 1 d . . .
Cl2 Cl 0.2773(4) 0.0127(4) 0.22247(15) 0.0220(5) Uani 1 d . . .
Cl3 Cl -0.1387(5) 0.2500 0.1455(2) 0.0247(8) Uani 1 d S . .
N1 N 0.3228(17) 0.2500 0.4047(8) 0.015(2) Uani 1 d S . .
C1 C 0.276(3) 0.2500 0.4842(9) 0.024(3) Uani 1 d S . .
H1 H 0.1473 0.2500 0.4861 0.029 Uiso 1 calc SR . .
C2 C 0.412(2) 0.2500 0.5637(10) 0.020(3) Uani 1 d S . .
H2 H 0.3748 0.2500 0.6187 0.024 Uiso 1 calc SR . .
C3 C 0.608(3) 0.2500 0.5631(10) 0.019(3) Uani 1 d S . .
H3 H 0.7021 0.2500 0.6165 0.023 Uiso 1 calc SR . .
C4 C 0.652(2) 0.2500 0.4777(9) 0.023(3) Uani 1 d S . .
H4 H 0.7791 0.2500 0.4740 0.028 Uiso 1 calc SR . .
C5 C 0.511(2) 0.2500 0.3994(11) 0.022(3) Uani 1 d S . .
H5 H 0.5433 0.2500 0.3432 0.026 Uiso 1 calc SR . .
N2 N 0.158(3) 0.2500 0.8470(10) 0.042(4) Uani 1 d S . .
H2A H 0.0811 0.2500 0.7944 0.050 Uiso 1 calc SR . .
C13 C 0.392(3) 0.2500 1.0108(14) 0.069(9) Uani 1 d S . .
H13 H 0.4718 0.2500 1.0685 0.083 Uiso 1 calc SR . .
C11 C 0.087(3) 0.2500 0.9186(11) 0.034(4) Uani 1 d S . .
H11 H -0.0447 0.2500 0.9115 0.041 Uiso 1 calc SR . .
C12 C 0.200(3) 0.2500 1.0031(10) 0.028(4) Uani 1 d S . .
H12 H 0.1489 0.2500 1.0542 0.033 Uiso 1 calc SR . .
C14 C 0.475(4) 0.2500 0.9359(13) 0.086(10) Uani 1 d S . .
H14 H 0.6067 0.2500 0.9421 0.103 Uiso 1 calc SR . .
C15 C 0.350(2) 0.2500 0.8524(12) 0.043(5) Uani 1 d S . .
H15 H 0.3957 0.2500 0.7998 0.051 Uiso 1 calc SR . .
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
Re N1 2.172(11) . ?
Re Cl1 2.352(3) 4_565 ?
Re Cl1 2.352(3) . ?
Re Cl2 2.355(3) . ?
Re Cl2 2.355(3) 4_565 ?
Re Cl3 2.357(4) . ?
N1 C1 1.323(18) . ?
N1 C5 1.38(2) . ?
C1 C2 1.37(2) . ?
C1 H1 0.9300 . ?
C2 C3 1.41(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.40(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.37(2) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
N2 C11 1.30(2) . ?
N2 C15 1.36(3) . ?
N2 H2A 0.8600 . ?
C13 C12 1.36(3) . ?
C13 C14 1.40(3) . ?
C13 H13 0.9300 . ?
C11 C12 1.35(2) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C14 C15 1.38(3) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
