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#$Date: 2016-02-16 17:55:33 +0100 (mar 16 de feb de 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/10/8101021.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_8101021
loop_
_publ_author_name
'Aechter, Bernd'
'Polborn, Kurt'
'Beck, Wolfgang'
_publ_section_title
;
Crystal structure of 2,2'-bipyrimidine-tricarbonyl-pyridine-rhenium
(I) trifluoromethanesulfonate hemihydrate, (C₁₆H₁₁N₅O₃Re)
(CF₃O₃S) · 0.5H₂O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              411
_journal_page_last               412
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         'C16 H11 N5 O3 Re  C F3 O3 S .  0.5 H2 O'
_chemical_formula_structural     '(C16 H11 N5 O3 Re) (C F3 O3 S) .  0.5H2 O'
_chemical_formula_sum            'C17 H12 F3 N5 O6.5 Re S'
_chemical_formula_weight         665.58
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                104.62(2)
_cell_angle_beta                 101.89(2)
_cell_angle_gamma                93.47(2)
_cell_formula_units_Z            2
_cell_length_a                   7.949(2)
_cell_length_b                   10.966(3)
_cell_length_c                   14.947(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1225.0(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.804
_refine_ls_R_factor_obs          0.0368
_refine_ls_wR_factor_obs         0.0829
_cod_original_formula_sum        'C17 H12 F3 N5 O6.50 Re S'
_cod_database_code               8101021
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Re1 Re 0.2235(5) -0.0854(4) 0.8307(3) 0.0407(15) Uani 1 d . .
O1 O 0.1844(109) -0.0364(99) 1.0351(52) 0.086(28) Uani 1 d . .
O2 O 0.4694(109) 0.1601(86) 0.8922(58) 0.081(25) Uani 1 d . .
O3 O 0.5348(111) -0.2245(97) 0.8851(59) 0.088(28) Uani 1 d . .
N1 N -0.0131(93) -0.0050(69) 0.7848(50) 0.040(17) Uani 1 d . .
N2 N 0.0213(93) -0.2458(71) 0.7752(52) 0.042(18) Uani 1 d . .
N3 N -0.3141(97) -0.0541(87) 0.7193(59) 0.054(21) Uani 1 d . .
N4 N -0.2789(105) -0.3053(89) 0.7098(63) 0.060(23) Uani 1 d . .
N5 N 0.2468(88) -0.1274(70) 0.6810(50) 0.038(17) Uani 1 d . .
C1 C 0.1991(121) -0.0546(111) 0.9601(74) 0.055(27) Uani 1 d . .
C2 C 0.3784(129) 0.0679(111) 0.8681(67) 0.055(27) Uani 1 d . .
C3 C 0.4197(125) -0.1718(116) 0.8646(65) 0.056(27) Uani 1 d . .
C4 C -0.1597(107) -0.0860(87) 0.7486(57) 0.039(20) Uani 1 d . .
C5 C -0.0266(133) 0.1168(96) 0.7909(71) 0.052(24) Uani 1 d . .
H5 H 0.0716(133) 0.1759(96) 0.8152(71) 0.062 Uiso 1 calc R .
C6 C -0.1851(147) 0.1565(108) 0.7615(74) 0.059(28) Uani 1 d . .
H6 H -0.1953(147) 0.2418(108) 0.7660(74) 0.071 Uiso 1 calc R .
C7 C -0.3248(133) 0.0683(120) 0.7262(75) 0.060(29) Uani 1 d . .
H7 H -0.4322(133) 0.0940(120) 0.7060(75) 0.072 Uiso 1 calc R .
C8 C -0.1421(115) -0.2213(93) 0.7434(62) 0.045(22) Uani 1 d . .
C9 C 0.0417(143) -0.3682(107) 0.7690(76) 0.058(27) Uani 1 d . .
H9 H 0.1515(143) -0.3895(107) 0.7901(76) 0.070 Uiso 1 calc R .
C10 C -0.0931(179) -0.4615(119) 0.7330(96) 0.076(35) Uani 1 d . .
H10 H -0.0768(179) -0.5461(119) 0.7272(96) 0.092 Uiso 1 calc R .
C11 C -0.2520(172) -0.4269(112) 0.7059(96) 0.075(35) Uani 1 d . .
H11 H -0.3467(172) -0.4893(112) 0.6837(96) 0.091 Uiso 1 calc R .
C12 C 0.2947(126) -0.2389(97) 0.6387(69) 0.050(24) Uani 1 d . .
H12 H 0.3107(126) -0.2997(97) 0.6722(69) 0.061 Uiso 1 calc R .
C13 C 0.3212(142) -0.2671(107) 0.5480(75) 0.062(29) Uani 1 d . .
H13 H 0.3541(142) -0.3454(107) 0.5210(75) 0.075 Uiso 1 calc R .
C14 C 0.2983(183) -0.1780(122) 0.4982(79) 0.076(36) Uani 1 d . .
H14 H 0.3161(183) -0.1948(122) 0.4369(79) 0.092 Uiso 1 calc R .
C15 C 0.2482(182) -0.0625(127) 0.5403(82) 0.079(37) Uani 1 d . .
H15 H 0.2322(182) -0.0004(127) 0.5079(82) 0.095 Uiso 1 calc R .
C16 C 0.2223(139) -0.0413(103) 0.6316(72) 0.057(27) Uani 1 d . .
H16 H 0.1866(139) 0.0355(103) 0.6596(72) 0.069 Uiso 1 calc R .
S1 S 0.3092(41) 0.3454(28) 0.6721(24) 0.067(8) Uani 1 d . .
F1 F 0.3430(128) 0.4090(90) 0.5206(65) 0.114(29) Uani 1 d . .
F2 F 0.1894(168) 0.2329(100) 0.4918(74) 0.145(41) Uani 1 d . .
F3 F 0.0873(129) 0.4073(108) 0.5404(81) 0.142(39) Uani 1 d . .
O4 O 0.3443(116) 0.4777(78) 0.7219(68) 0.085(26) Uani 1 d . .
O5 O 0.1699(158) 0.2768(100) 0.6919(87) 0.120(39) Uani 1 d . .
O6 O 0.4606(136) 0.2832(97) 0.6677(72) 0.104(33) Uani 1 d . .
C17 C 0.2262(183) 0.3489(139) 0.5490(110) 0.085(39) Uani 1 d . .
O7 O 0.1554(694) 0.4516(469) 0.9591(380) 0.300(245) Uani 0.50 d PDU .
H7A H 0.0842(694) 0.4239(469) 0.9095(380) 0.360 Uiso 0.50 d PRD .
H7B H 0.1815(694) 0.3671(469) 1.0301(380) 0.360 Uiso 0.50 d PRD .
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 C2 1.91(11) . ?
Re1 C3 1.92(11) . ?
Re1 C1 1.93(10) . ?
Re1 N2 2.18(8) . ?
Re1 N1 2.18(7) . ?
Re1 N5 2.22(7) . ?
O1 C1 1.12(11) . ?
O2 C2 1.14(12) . ?
O3 C3 1.14(12) . ?
N1 C5 1.33(12) . ?
N1 C4 1.35(11) . ?
N2 C9 1.34(13) . ?
N2 C8 1.36(11) . ?
N3 C4 1.31(11) . ?
N3 C7 1.33(14) . ?
N4 C8 1.30(12) . ?
N4 C11 1.35(15) . ?
N5 C16 1.34(12) . ?
N5 C12 1.34(12) . ?
C4 C8 1.48(13) . ?
C5 C6 1.38(14) . ?
C6 C7 1.35(16) . ?
C9 C10 1.35(16) . ?
C10 C11 1.35(17) . ?
C12 C13 1.37(14) . ?
C13 C14 1.37(16) . ?
C14 C15 1.39(17) . ?
C15 C16 1.39(15) . ?
S1 O6 1.42(9) . ?
S1 O5 1.42(10) . ?
S1 O4 1.43(9) . ?
S1 C17 1.83(15) . ?
F1 C17 1.31(15) . ?
F2 C17 1.32(16) . ?
F3 C17 1.31(16) . ?
