#------------------------------------------------------------------------------
#$Date: 2016-02-18 13:25:00 +0100 (jue 18 de feb de 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/10/8101020.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_8101020
loop_
_publ_author_name
'Aechter, Bernd'
'Polborn, Kurt'
'Beck, Wolfgang'
_publ_section_title
;
Crystal structure of μ-2,2'-bipyrimidine-bis(acetonitrile)-hexacarbonyl-
dirhenium(I) bis(trifluoromethanesulfonate) acetonitrile, 
(C₁₈H₁₂N₆O₆Re₂)(CF₃O₃S)₂(C₂H₃N)
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              409
_journal_page_last               410
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         'C18 H12 N6 O6 Re2  2 C F3 O3 S  C2 H3 N'
_chemical_formula_structural     '(C18 H12 N6 O6 Re2) (C F3 O3 S)2 (C2 H3 N)'
_chemical_formula_sum            'C22 H15 F6 N7 O12 Re2 S2'
_chemical_formula_weight         1119.93
_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                90.000(12)
_cell_angle_beta                 111.876(12)
_cell_angle_gamma                90.000(11)
_cell_formula_units_Z            4
_cell_length_a                   15.267(2)
_cell_length_b                   12.554(2)
_cell_length_c                   19.924(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3543.7(9)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.099
_refine_ls_R_factor_obs          0.0406
_refine_ls_wR_factor_obs         0.0829
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8101020
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Re1 Re 0.25280(3) 0.14128(3) 0.30074(2) 0.05114(14) Uani 1 d . .
Re2 Re 0.20702(3) -0.31513(3) 0.24440(2) 0.04832(13) Uani 1 d . .
S1 S 0.2170(2) -0.0760(2) 0.0190(2) 0.0642(8) Uani 1 d D .
S2 S 0.5622(3) -0.0592(3) 0.3632(2) 0.0893(11) Uani 1 d D .
F1 F 0.1641(8) 0.1215(7) 0.0017(5) 0.145(4) Uani 1 d D .
F2 F 0.3002(6) 0.0932(10) -0.0029(5) 0.186(6) Uani 1 d D .
F3 F 0.1758(7) 0.0509(8) -0.0924(4) 0.140(4) Uani 1 d D .
F4 F 0.7044(7) -0.1815(8) 0.3802(5) 0.148(4) Uani 1 d D .
F5 F 0.7360(7) -0.0379(9) 0.4413(8) 0.189(6) Uani 1 d D .
F6 F 0.6530(14) -0.1587(11) 0.4659(7) 0.294(13) Uani 1 d D .
O1 O 0.3991(7) 0.2754(7) 0.4176(5) 0.081(2) Uani 1 d . .
O2 O 0.1122(7) 0.1746(8) 0.3759(6) 0.101(3) Uani 1 d . .
O3 O 0.1633(8) 0.3395(7) 0.2115(6) 0.099(3) Uani 1 d . .
O4 O 0.0966(7) -0.4482(8) 0.1118(5) 0.095(3) Uani 1 d . .
O5 O 0.3189(7) -0.5111(7) 0.3236(5) 0.097(3) Uani 1 d . .
O6 O 0.0503(7) -0.3618(9) 0.3015(5) 0.099(3) Uani 1 d . .
O7 O 0.2572(5) -0.0559(7) 0.0952(3) 0.073(2) Uani 1 d D .
O8 O 0.1192(5) -0.1044(6) -0.0076(4) 0.071(2) Uani 1 d D .
O9 O 0.2739(7) -0.1389(10) -0.0079(6) 0.142(5) Uani 1 d D .
O10 O 0.4966(7) -0.1390(7) 0.3303(6) 0.125(4) Uani 1 d D .
O11 O 0.5930(13) -0.0076(11) 0.3068(7) 0.237(10) Uani 1 d D .
O12 O 0.5394(6) 0.0202(6) 0.4035(5) 0.090(3) Uani 1 d D .
N1 N 0.1676(6) 0.0242(6) 0.2219(4) 0.046(2) Uani 1 d . .
N2 N 0.1467(6) -0.1609(6) 0.1985(4) 0.047(2) Uani 1 d . .
N3 N 0.2793(5) -0.1999(6) 0.3297(4) 0.043(2) Uani 1 d . .
N4 N 0.3018(6) -0.0146(6) 0.3518(4) 0.044(2) Uani 1 d . .
N5 N 0.3465(6) 0.1163(6) 0.2447(5) 0.053(2) Uani 1 d . .
N6 N 0.3140(6) -0.2735(6) 0.2048(4) 0.048(2) Uani 1 d . .
C1 C 0.3435(9) 0.2269(9) 0.3744(6) 0.059(3) Uani 1 d . .
C2 C 0.1648(9) 0.1597(9) 0.3480(7) 0.072(3) Uani 1 d . .
C3 C 0.1986(9) 0.2662(10) 0.2460(7) 0.072(3) Uani 1 d . .
C4 C 0.1894(7) -0.0773(7) 0.2389(5) 0.042(2) Uani 1 d . .
C5 C 0.0980(7) 0.0436(9) 0.1580(6) 0.053(3) Uani 1 d . .
H5 H 0.0817(7) 0.1136(9) 0.1433(6) 0.064 Uiso 1 calc R .
C6 C 0.0505(8) -0.0385(10) 0.1141(6) 0.063(3) Uani 1 d . .
H6 H 0.0009(8) -0.0246(10) 0.0706(6) 0.076 Uiso 1 calc R .
C7 C 0.0770(7) -0.1420(10) 0.1350(5) 0.056(3) Uani 1 d . .
H7 H 0.0466(7) -0.1983(10) 0.1051(5) 0.068 Uiso 1 calc R .
C8 C 0.2627(7) -0.0990(7) 0.3100(5) 0.043(2) Uani 1 d . .
C9 C 0.3388(7) -0.2190(9) 0.3974(5) 0.054(3) Uani 1 d . .
H9 H 0.3539(7) -0.2890(9) 0.4127(5) 0.065 Uiso 1 calc R .
C10 C 0.3779(8) -0.1370(9) 0.4447(6) 0.062(3) Uani 1 d . .
H10 H 0.4165(8) -0.1507(9) 0.4925(6) 0.074 Uiso 1 calc R .
C11 C 0.3587(7) -0.0335(8) 0.4195(5) 0.051(3) Uani 1 d . .
H11 H 0.3858(7) 0.0231(8) 0.4503(5) 0.062 Uiso 1 calc R .
C12 C 0.3925(8) 0.1059(8) 0.2110(6) 0.053(3) Uani 1 d . .
C13 C 0.4493(8) 0.0970(10) 0.1678(7) 0.075(4) Uani 1 d . .
H13A H 0.4170(24) 0.0539(50) 0.1260(22) 0.091 Uiso 1 calc R .
H13B H 0.5086(22) 0.0646(53) 0.1958(14) 0.091 Uiso 1 calc R .
H13C H 0.4602(43) 0.1666(12) 0.1526(33) 0.091 Uiso 1 calc R .
C14 C 0.1394(9) -0.4023(9) 0.1614(6) 0.062(3) Uani 1 d . .
C15 C 0.2765(9) -0.4400(9) 0.2929(6) 0.063(3) Uani 1 d . .
C16 C 0.1093(10) -0.3443(10) 0.2807(7) 0.074(4) Uani 1 d . .
C17 C 0.3702(8) -0.2496(8) 0.1827(5) 0.050(2) Uani 1 d . .
C18 C 0.4420(8) -0.2224(9) 0.1541(6) 0.063(3) Uani 1 d . .
H18A H 0.4873(26) -0.1753(42) 0.1870(18) 0.076 Uiso 1 calc R .
H18B H 0.4129(10) -0.1879(47) 0.1081(17) 0.076 Uiso 1 calc R .
H18C H 0.4731(32) -0.2862(10) 0.1482(34) 0.076 Uiso 1 calc R .
C19 C 0.2148(7) 0.0564(10) -0.0214(5) 0.088(4) Uani 1 d D .
C20 C 0.6729(10) -0.1110(10) 0.4138(8) 0.146(8) Uani 1 d D .
N7 N 0.0786(12) -0.0898(12) 0.3283(10) 0.131(6) Uani 1 d . .
C21 C 0.0709(12) -0.1117(12) 0.3810(11) 0.097(5) Uani 1 d . .
C22 C 0.0584(16) -0.1443(13) 0.4460(9) 0.145(8) Uani 1 d . .
H22A H 0.0248(16) -0.0900(13) 0.4604(9) 0.174 Uiso 1 calc R .
H22B H 0.1190(16) -0.1552(13) 0.4837(9) 0.174 Uiso 1 calc R .
H22C H 0.0231(16) -0.2095(13) 0.4372(9) 0.174 Uiso 1 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
Re1 C3 1.913(13) . ?
Re1 C1 1.927(12) . ?
Re1 C2 1.920(14) . ?
Re1 N5 2.141(9) . ?
Re1 N1 2.190(8) . ?
Re1 N4 2.204(7) . ?
Re2 C16 1.920(13) . ?
Re2 C15 1.937(12) . ?
Re2 C14 1.930(12) . ?
Re2 N6 2.127(9) . ?
Re2 N3 2.191(7) . ?
Re2 N2 2.192(8) . ?
S1 O9 1.419(7) . ?
S1 O8 1.430(6) . ?
S1 O7 1.432(6) . ?
S1 C19 1.841(13) . ?
S2 O10 1.395(7) . ?
S2 O12 1.404(7) . ?
S2 O11 1.516(8) . ?
S2 C20 1.739(15) . ?
F1 C19 1.320(10) . ?
F2 C19 1.302(9) . ?
F3 C19 1.317(9) . ?
F4 C20 1.304(10) . ?
F5 C20 1.296(10) . ?
F6 C20 1.328(10) . ?
O1 C1 1.134(13) . ?
O2 C2 1.150(14) . ?
O3 C3 1.155(14) . ?
O4 C14 1.121(13) . ?
O5 C15 1.138(13) . ?
O6 C16 1.145(14) . ?
N1 C4 1.328(11) . ?
N1 C5 1.343(12) . ?
N2 C7 1.336(13) . ?
N2 C4 1.336(12) . ?
N3 C8 1.322(11) . ?
N3 C9 1.338(12) . ?
N4 C11 1.325(12) . ?
N4 C8 1.343(11) . ?
N5 C12 1.145(12) . ?
N6 C17 1.141(12) . ?
C4 C8 1.467(13) . ?
C5 C6 1.37(2) . ?
C6 C7 1.38(2) . ?
C9 C10 1.373(14) . ?
C10 C11 1.384(14) . ?
C12 C13 1.44(2) . ?
C17 C18 1.452(14) . ?
N7 C21 1.13(2) . ?
C21 C22 1.44(2) . ?
