#------------------------------------------------------------------------------
#$Date: 2015-03-11 18:48:51 +0200 (Wed, 11 Mar 2015) $
#$Revision: 133830 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/03/4060310.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_4060310
loop_
_publ_author_name
'Cuesta, Luciano'
'Hevia, Eva'
'Morales, Dolores'
'Pérez, Julio'
'Riera, Victor'
'Seitz, Markus'
'Miguel, Daniel'
_publ_section_title
;
Activation of Ancillary Ligands in the Reactions of DMAD 
with Phosphido and Alkylideneamido Rhenium Complexes
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1772
_journal_page_last               1775
_journal_paper_doi               10.1021/om049019r
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C34 H26 Cl2 N2 O7 P Re'
_chemical_formula_weight         862.64
_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                91.530(3)
_cell_angle_beta                 98.082(3)
_cell_angle_gamma                109.195(3)
_cell_formula_units_Z            2
_cell_length_a                   8.792(2)
_cell_length_b                   11.201(3)
_cell_length_c                   17.928(4)
_cell_measurement_temperature    299(2)
_cell_volume                     1645.8(6)
_diffrn_ambient_temperature      299(2)
_exptl_crystal_density_diffrn    1.741
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4060310
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_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
Re1 Re 0.83222(2) 0.888952(18) 0.679338(10) 0.03294(8) Uani 1 1 d . . .
P1 P 0.63536(14) 0.75871(11) 0.75269(6) 0.0297(3) Uani 1 1 d . . .
N1 N 0.9237(4) 0.9669(3) 0.79554(19) 0.0284(8) Uani 1 1 d . . .
N2 N 0.7380(5) 1.0447(3) 0.6905(2) 0.0335(9) Uani 1 1 d . . .
C1 C 1.0159(7) 1.0020(5) 0.6369(3) 0.0522(14) Uani 1 1 d . . .
O1 O 1.1226(6) 1.0655(4) 0.6121(3) 0.0853(15) Uani 1 1 d . . .
C2 C 0.7201(7) 0.8288(5) 0.5798(3) 0.0483(13) Uani 1 1 d . . .
O2 O 0.6465(6) 0.7918(5) 0.5195(2) 0.0786(13) Uani 1 1 d . . .
C3 C 0.9337(6) 0.7613(5) 0.6785(3) 0.0419(12) Uani 1 1 d . . .
O3 O 0.9968(5) 0.6861(4) 0.6777(2) 0.0678(12) Uani 1 1 d . . .
C4 C 0.7618(5) 0.6908(4) 0.8190(2) 0.0318(10) Uani 1 1 d . . .
H4 H 0.7850 0.6278 0.7877 0.038 Uiso 1 1 calc R . .
C5 C 0.9282(5) 0.7793(4) 0.8567(2) 0.0321(10) Uani 1 1 d . . .
O5 O 0.9563(5) 0.5945(3) 0.9063(2) 0.0585(10) Uani 1 1 d . . .
O6 O 1.1741(4) 0.7718(3) 0.9282(2) 0.0505(9) Uani 1 1 d . . .
O7 O 0.6463(4) 0.6555(3) 0.93535(19) 0.0508(9) Uani 1 1 d . . .
O8 O 0.5829(4) 0.4957(3) 0.84660(19) 0.0469(9) Uani 1 1 d . . .
C6 C 0.6612(6) 0.6147(4) 0.8750(3) 0.0347(11) Uani 1 1 d . . .
C7 C 1.0158(6) 0.7079(5) 0.8989(3) 0.0390(11) Uani 1 1 d . . .
C8 C 0.4704(7) 0.4163(5) 0.8913(4) 0.0666(17) Uani 1 1 d . . .
H8A H 0.5228 0.4246 0.9429 0.100 Uiso 1 1 calc R . .
H8B H 0.4376 0.3294 0.8717 0.100 Uiso 1 1 calc R . .
H8C H 0.3761 0.4421 0.8891 0.100 Uiso 1 1 calc R . .
C9 C 1.2641(7) 0.6966(5) 0.9628(3) 0.0546(14) Uani 1 1 d . . .
H9A H 1.2273 0.6704 1.0096 0.082 Uiso 1 1 calc R . .
H9B H 1.3781 0.7458 0.9725 0.082 Uiso 1 1 calc R . .
H9C H 1.2472 0.6232 0.9296 0.082 Uiso 1 1 calc R . .
C11 C 0.9821(5) 0.9112(4) 0.8553(2) 0.0293(10) Uani 1 1 d . . .
C12 C 1.0863(5) 0.9963(4) 0.9180(2) 0.0348(11) Uani 1 1 d . . .
H12 H 1.1487 0.9660 0.9539 0.042 Uiso 1 1 calc R . .
C13 C 1.0951(6) 1.1177(5) 0.9257(3) 0.0386(11) Uani 1 1 d . . .
H13 H 1.1639 1.1707 0.9663 0.046 Uiso 1 1 calc R . .
C14 C 0.9998(6) 1.1661(4) 0.8720(3) 0.0370(11) Uani 1 1 d . . .
C15 C 0.9188(5) 1.0874(4) 0.8077(2) 0.0296(10) Uani 1 1 d . . .
C16 C 0.8141(5) 1.1258(4) 0.7533(2) 0.0327(10) Uani 1 1 d . . .
C17 C 0.6287(6) 1.0741(5) 0.6428(3) 0.0466(13) Uani 1 1 d . . .
H17 H 0.5767 1.0197 0.5999 0.056 Uiso 1 1 calc R . .
C18 C 0.5883(7) 1.1818(5) 0.6538(3) 0.0567(15) Uani 1 1 d . . .
H18 H 0.5083 1.1971 0.6195 0.068 Uiso 1 1 calc R . .
C19 C 0.6650(7) 1.2648(5) 0.7141(3) 0.0535(14) Uani 1 1 d . . .
H19 H 0.6395 1.3382 0.7209 0.064 Uiso 1 1 calc R . .
C20 C 0.7837(6) 1.2402(5) 0.7669(3) 0.0425(12) Uani 1 1 d . . .
C21 C 0.8692(7) 1.3189(5) 0.8317(3) 0.0504(14) Uani 1 1 d . . .
H21 H 0.8525 1.3956 0.8405 0.060 Uiso 1 1 calc R . .
C22 C 0.9764(6) 1.2857(5) 0.8821(3) 0.0462(13) Uani 1 1 d . . .
H22 H 1.0352 1.3414 0.9236 0.055 Uiso 1 1 calc R . .
C31 C 0.5474(5) 0.8540(4) 0.8046(2) 0.0304(10) Uani 1 1 d . . .
C32 C 0.4242(6) 0.8915(5) 0.7651(3) 0.0421(12) Uani 1 1 d . . .
H32 H 0.3740 0.8542 0.7170 0.051 Uiso 1 1 calc R . .
C33 C 0.3770(7) 0.9842(5) 0.7977(3) 0.0530(14) Uani 1 1 d . . .
H33 H 0.2951 1.0091 0.7713 0.064 Uiso 1 1 calc R . .
C34 C 0.4491(7) 1.0394(5) 0.8681(3) 0.0511(14) Uani 1 1 d . . .
H34 H 0.4168 1.1022 0.8892 0.061 Uiso 1 1 calc R . .
C35 C 0.5699(6) 1.0027(5) 0.9084(3) 0.0437(12) Uani 1 1 d . . .
H35 H 0.6189 1.0405 0.9565 0.052 Uiso 1 1 calc R . .
C36 C 0.6178(6) 0.9093(4) 0.8767(3) 0.0361(11) Uani 1 1 d . . .
H36 H 0.6979 0.8836 0.9041 0.043 Uiso 1 1 calc R . .
C41 C 0.4661(6) 0.6183(4) 0.7113(3) 0.0393(12) Uani 1 1 d . . .
C42 C 0.3191(7) 0.5784(5) 0.7376(3) 0.0560(15) Uani 1 1 d . . .
H42 H 0.3009 0.6264 0.7764 0.067 Uiso 1 1 calc R . .
C43 C 0.1993(8) 0.4684(7) 0.7068(5) 0.083(2) Uani 1 1 d . . .
H43 H 0.1003 0.4414 0.7248 0.100 Uiso 1 1 calc R . .
C44 C 0.2263(10) 0.3979(6) 0.6490(5) 0.095(3) Uani 1 1 d . . .
H44 H 0.1444 0.3239 0.6277 0.113 Uiso 1 1 calc R . .
C45 C 0.3706(10) 0.4352(6) 0.6229(4) 0.081(2) Uani 1 1 d . . .
H45 H 0.3881 0.3859 0.5846 0.098 Uiso 1 1 calc R . .
C46 C 0.4920(7) 0.5464(5) 0.6531(3) 0.0548(15) Uani 1 1 d . . .
H46 H 0.5905 0.5730 0.6346 0.066 Uiso 1 1 calc R . .
C90 C 0.7830(11) 0.3318(8) 0.4661(4) 0.099(3) Uani 1 1 d . . .
H90A H 0.8595 0.3771 0.4340 0.119 Uiso 1 1 calc R . .
H90B H 0.6740 0.3186 0.4396 0.119 Uiso 1 1 calc R . .
Cl1 Cl 0.8048(4) 0.1858(3) 0.47814(16) 0.1477(12) Uani 1 1 d . . .
Cl2 Cl 0.8132(3) 0.4255(2) 0.54728(12) 0.1127(7) Uani 1 1 d . . .
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 1.902(6) . ?
Re1 C3 1.919(5) . ?
Re1 C1 1.960(6) . ?
Re1 N1 2.172(3) . ?
Re1 N2 2.178(4) . ?
Re1 P1 2.4362(12) . ?
P1 C31 1.815(4) . ?
P1 C41 1.824(5) . ?
P1 C4 1.860(4) . ?
N1 C11 1.376(5) . ?
N1 C15 1.377(5) . ?
N2 C17 1.325(6) . ?
N2 C16 1.369(6) . ?
C1 O1 1.131(7) . ?
C2 O2 1.166(6) . ?
C3 O3 1.151(6) . ?
C4 C5 1.521(6) . ?
C4 C6 1.522(7) . ?
C5 C11 1.397(6) . ?
C5 C7 1.443(6) . ?
O5 C7 1.223(6) . ?
O6 C7 1.358(6) . ?
O6 C9 1.431(6) . ?
O7 C6 1.203(5) . ?
O8 C6 1.332(6) . ?
O8 C8 1.448(6) . ?
C11 C12 1.445(6) . ?
C12 C13 1.338(6) . ?
C13 C14 1.422(7) . ?
C14 C15 1.384(6) . ?
C14 C22 1.431(7) . ?
C15 C16 1.419(6) . ?
C16 C20 1.415(6) . ?
C17 C18 1.382(7) . ?
C18 C19 1.348(8) . ?
C19 C20 1.408(7) . ?
C20 C21 1.398(7) . ?
C21 C22 1.362(7) . ?
C31 C36 1.385(6) . ?
C31 C32 1.397(6) . ?
C32 C33 1.383(7) . ?
C33 C34 1.361(8) . ?
C34 C35 1.380(7) . ?
C35 C36 1.385(7) . ?
C41 C42 1.377(7) . ?
C41 C46 1.390(7) . ?
C42 C43 1.371(9) . ?
C43 C44 1.379(11) . ?
C44 C45 1.353(11) . ?
C45 C46 1.383(9) . ?
C90 Cl2 1.708(8) . ?
C90 Cl1 1.724(8) . ?
