#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/03/4060309.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_4060309
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            'C33.5 H25 Cl N2 O7 P Re'
_chemical_formula_weight         820.18
_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                83.487(7)
_cell_angle_beta                 78.190(6)
_cell_angle_gamma                74.605(6)
_cell_formula_units_Z            4
_cell_length_a                   9.570(3)
_cell_length_b                   16.823(6)
_cell_length_c                   22.097(7)
_cell_measurement_temperature    296(2)
_cell_volume                     3351(2)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.626
_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_original_formula_sum        'C33.50 H25 Cl N2 O7 P Re'
_cod_database_code               4060309
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 0.82739(7) 0.36071(4) 0.61124(3) 0.0293(2) Uani 1 1 d . . .
P1 P 0.6889(5) 0.3104(3) 0.7087(2) 0.0305(11) Uani 1 1 d . . .
N1 N 0.7154(15) 0.2824(9) 0.5802(6) 0.035(4) Uani 1 1 d . . .
N2 N 0.6181(13) 0.4420(8) 0.5925(5) 0.022(3) Uiso 1 1 d . . .
C1 C 0.9325(19) 0.3870(11) 0.5296(8) 0.033(4) Uiso 1 1 d . . .
O1 O 1.0003(15) 0.3986(10) 0.4815(6) 0.064(4) Uani 1 1 d . . .
C2 C 0.891(2) 0.4429(12) 0.6435(8) 0.040(5) Uiso 1 1 d . . .
O2 O 0.9245(16) 0.4968(10) 0.6628(7) 0.070(4) Uani 1 1 d . . .
C3 C 1.007(2) 0.2775(11) 0.6254(8) 0.038(5) Uani 1 1 d . . .
O3 O 1.1093(14) 0.2290(9) 0.6339(6) 0.061(4) Uani 1 1 d . . .
C4 C 0.7054(18) 0.1990(11) 0.7060(8) 0.034(4) Uani 1 1 d . . .
O4 O 0.7690(18) 0.0898(10) 0.7843(6) 0.071(5) Uani 1 1 d . . .
C5 C 0.7474(19) 0.1591(11) 0.6544(8) 0.035(4) Uani 1 1 d . . .
O5 O 0.9226(16) 0.0286(8) 0.6399(7) 0.066(4) Uani 1 1 d . . .
C6 C 0.680(2) 0.1510(13) 0.7681(8) 0.042(5) Uani 1 1 d . . .
O6 O 0.5521(16) 0.1853(9) 0.8011(6) 0.060(4) Uani 1 1 d . . .
C7 C 0.798(2) 0.0652(12) 0.6573(8) 0.040(5) Uani 1 1 d . . .
O7 O 0.6871(16) 0.0276(8) 0.6769(6) 0.058(4) Uani 1 1 d . . .
C8 C 0.516(3) 0.1520(17) 0.8634(10) 0.091(9) Uani 1 1 d . . .
H8A H 0.4794 0.1043 0.8629 0.136 Uiso 1 1 calc R . .
H8B H 0.4421 0.1929 0.8871 0.136 Uiso 1 1 calc R . .
H8C H 0.6028 0.1365 0.8818 0.136 Uiso 1 1 calc R . .
C9 C 0.726(3) -0.0616(12) 0.6762(12) 0.084(8) Uani 1 1 d . . .
H9A H 0.8079 -0.0788 0.6432 0.125 Uiso 1 1 calc R . .
H9B H 0.6436 -0.0798 0.6700 0.125 Uiso 1 1 calc R . .
H9C H 0.7535 -0.0855 0.7150 0.125 Uiso 1 1 calc R . .
C11 C 0.767(2) 0.1936(11) 0.5860(8) 0.040(5) Uani 1 1 d . . .
H11 H 0.8716 0.1781 0.5676 0.048 Uiso 1 1 calc R . .
C12 C 0.683(3) 0.1502(13) 0.5523(8) 0.054(6) Uani 1 1 d . . .
H12 H 0.7218 0.0951 0.5434 0.065 Uiso 1 1 calc R . .
C13 C 0.558(3) 0.1902(14) 0.5362(9) 0.056(6) Uani 1 1 d . . .
H13 H 0.5102 0.1619 0.5166 0.067 Uiso 1 1 calc R . .
C14 C 0.491(2) 0.2740(13) 0.5470(8) 0.044(5) Uani 1 1 d . . .
C15 C 0.5793(17) 0.3189(10) 0.5683(7) 0.025(4) Uiso 1 1 d . . .
C16 C 0.5241(18) 0.4042(10) 0.5735(7) 0.029(4) Uiso 1 1 d . . .
C17 C 0.3834(18) 0.4482(13) 0.5635(8) 0.038(5) Uani 1 1 d . . .
C18 C 0.345(2) 0.5313(12) 0.5741(9) 0.046(5) Uani 1 1 d . . .
H18 H 0.2527 0.5625 0.5678 0.055 Uiso 1 1 calc R . .
C19 C 0.433(2) 0.5692(13) 0.5928(8) 0.049(5) Uani 1 1 d . . .
H19 H 0.4028 0.6253 0.5995 0.059 Uiso 1 1 calc R . .
C20 C 0.5716(18) 0.5223(11) 0.6020(7) 0.035(4) Uani 1 1 d . . .
H20 H 0.6339 0.5480 0.6152 0.042 Uiso 1 1 calc R . .
C21 C 0.352(2) 0.3203(14) 0.5363(9) 0.054(6) Uani 1 1 d . . .
H21 H 0.2927 0.2929 0.5229 0.065 Uiso 1 1 calc R . .
C22 C 0.298(2) 0.4030(13) 0.5444(9) 0.050(5) Uiso 1 1 d . . .
H22 H 0.2043 0.4295 0.5371 0.060 Uiso 1 1 calc R . .
C31 C 0.752(2) 0.3107(10) 0.7818(8) 0.034(4) Uani 1 1 d . . .
C32 C 0.655(3) 0.3318(15) 0.8368(9) 0.068(7) Uani 1 1 d . . .
H32 H 0.5539 0.3458 0.8380 0.081 Uiso 1 1 calc R . .
C33 C 0.712(3) 0.3317(18) 0.8903(10) 0.092(9) Uani 1 1 d . . .
H33 H 0.6487 0.3484 0.9270 0.110 Uiso 1 1 calc R . .
C34 C 0.862(3) 0.3066(18) 0.8883(13) 0.087(8) Uani 1 1 d . . .
H34 H 0.8995 0.3014 0.9247 0.104 Uiso 1 1 calc R . .
C35 C 0.953(2) 0.2900(16) 0.8355(11) 0.067(7) Uani 1 1 d . . .
H35 H 1.0539 0.2800 0.8338 0.080 Uiso 1 1 calc R . .
C36 C 0.899(2) 0.2873(15) 0.7824(9) 0.062(6) Uani 1 1 d . . .
H36 H 0.9650 0.2692 0.7466 0.074 Uiso 1 1 calc R . .
C41 C 0.493(2) 0.3592(12) 0.7237(8) 0.043(5) Uani 1 1 d . . .
C42 C 0.4521(19) 0.4406(13) 0.7411(9) 0.047(5) Uani 1 1 d . . .
H42 H 0.5236 0.4653 0.7476 0.057 Uiso 1 1 calc R . .
C43 C 0.306(3) 0.4850(15) 0.7488(11) 0.073(7) Uani 1 1 d . . .
H43 H 0.2790 0.5399 0.7589 0.088 Uiso 1 1 calc R . .
C44 C 0.201(3) 0.446(2) 0.7413(12) 0.078(8) Uani 1 1 d . . .
H44 H 0.1021 0.4741 0.7502 0.094 Uiso 1 1 calc R . .
C45 C 0.238(2) 0.3681(18) 0.7211(10) 0.069(7) Uani 1 1 d . . .
H45 H 0.1660 0.3452 0.7129 0.083 Uiso 1 1 calc R . .
C46 C 0.383(2) 0.3237(13) 0.7129(8) 0.047(5) Uani 1 1 d . . .
H46 H 0.4085 0.2701 0.7001 0.056 Uiso 1 1 calc R . .
Re51 Re 0.01383(8) 0.79926(5) 0.88708(3) 0.0393(3) Uani 1 1 d . . .
P51 P 0.1896(5) 0.8112(3) 0.7894(2) 0.0345(11) Uani 1 1 d . . .
N51 N 0.2161(14) 0.7825(8) 0.9192(6) 0.029(3) Uiso 1 1 d . . .
N52 N 0.0176(17) 0.9237(10) 0.9045(6) 0.039(4) Uani 1 1 d . . .
C51 C -0.110(2) 0.7899(14) 0.9680(10) 0.053(6) Uani 1 1 d . . .
O51 O -0.1843(19) 0.7801(12) 1.0138(8) 0.086(6) Uani 1 1 d . . .
C52 C -0.165(2) 0.8315(11) 0.8484(8) 0.038(4) Uiso 1 1 d . . .
O52 O -0.2657(18) 0.8515(10) 0.8278(7) 0.077(5) Uiso 1 1 d . . .
C53 C 0.032(2) 0.6864(15) 0.8776(9) 0.049(5) Uani 1 1 d . . .
O53 O 0.047(2) 0.6174(11) 0.8704(9) 0.089(6) Uani 1 1 d . . .
C54 C 0.363(2) 0.7341(12) 0.7920(9) 0.045(5) Uani 1 1 d . . .
O54 O 0.4937(18) 0.6398(10) 0.7140(7) 0.076(5) Uani 1 1 d . . .
C55 C 0.403(2) 0.6937(12) 0.8436(9) 0.045(5) Uani 1 1 d . . .
O55 O 0.519(2) 0.5494(11) 0.8595(8) 0.087(6) Uani 1 1 d . . .
C56 C 0.460(2) 0.7104(14) 0.7302(10) 0.050(5) Uani 1 1 d . . .
O56 O 0.4980(16) 0.7734(9) 0.6960(6) 0.064(4) Uani 1 1 d . . .
C57 C 0.533(3) 0.6165(15) 0.8405(11) 0.063(6) Uani 1 1 d . . .
O57 O 0.6593(17) 0.6333(10) 0.8149(7) 0.072(5) Uani 1 1 d . . .
C58 C 0.587(3) 0.7564(17) 0.6367(11) 0.085(8) Uani 1 1 d . . .
H58A H 0.5488 0.7209 0.6168 0.128 Uiso 1 1 calc R . .
H58B H 0.6862 0.7296 0.6413 0.128 Uiso 1 1 calc R . .
H58C H 0.5852 0.8071 0.6118 0.128 Uiso 1 1 calc R . .
C59 C 0.786(3) 0.561(2) 0.8099(17) 0.158(19) Uani 1 1 d . . .
H59A H 0.8216 0.5499 0.8485 0.237 Uiso 1 1 calc R . .
H59B H 0.8633 0.5727 0.7774 0.237 Uiso 1 1 calc R . .
H59C H 0.7573 0.5144 0.8006 0.237 Uiso 1 1 calc R . .
C61 C 0.335(2) 0.7103(12) 0.9112(8) 0.044(5) Uiso 1 1 d . . .
H61 H 0.2928 0.6635 0.9282 0.053 Uiso 1 1 calc R . .
C62 C 0.456(2) 0.7070(15) 0.9461(9) 0.059(6) Uani 1 1 d . . .
H62 H 0.5164 0.6565 0.9568 0.071 Uiso 1 1 calc R . .
C63 C 0.474(2) 0.7759(15) 0.9614(9) 0.056(6) Uani 1 1 d . . .
H63 H 0.5532 0.7734 0.9806 0.067 Uiso 1 1 calc R . .
C64 C 0.376(2) 0.8570(13) 0.9496(8) 0.046(5) Uani 1 1 d . . .
C65 C 0.2497(18) 0.8527(10) 0.9304(7) 0.031(4) Uiso 1 1 d . . .
C66 C 0.143(2) 0.9291(13) 0.9252(8) 0.046(5) Uani 1 1 d . . .
C67 C 0.167(2) 1.0034(13) 0.9357(8) 0.042(5) Uani 1 1 d . . .
C68 C 0.053(2) 1.0741(13) 0.9271(9) 0.055(6) Uani 1 1 d . . .
H68 H 0.0633 1.1254 0.9347 0.066 Uiso 1 1 calc R . .
C69 C -0.069(2) 1.0693(13) 0.9083(9) 0.055(6) Uani 1 1 d . . .
H69 H -0.1418 1.1169 0.9025 0.066 Uiso 1 1 calc R . .
C70 C -0.085(2) 0.9930(13) 0.8975(9) 0.052(5) Uani 1 1 d . . .
H70 H -0.1701 0.9903 0.8848 0.062 Uiso 1 1 calc R . .
C71 C 0.396(2) 0.9317(15) 0.9604(9) 0.054(6) Uani 1 1 d . . .
H71 H 0.4834 0.9325 0.9724 0.065 Uiso 1 1 calc R . .
C72 C 0.295(2) 1.0035(14) 0.9543(8) 0.051(5) Uani 1 1 d . . .
H72 H 0.3125 1.0527 0.9625 0.061 Uiso 1 1 calc R . .
C81 C 0.1436(19) 0.7897(12) 0.7170(9) 0.042(5) Uani 1 1 d . . .
C82 C 0.076(3) 0.7288(13) 0.7177(10) 0.065(7) Uani 1 1 d . . .
H82 H 0.0529 0.6995 0.7550 0.078 Uiso 1 1 calc R . .
C83 C 0.040(3) 0.7080(17) 0.6644(14) 0.087(9) Uani 1 1 d . . .
H83 H -0.0054 0.6651 0.6660 0.105 Uiso 1 1 calc R . .
C84 C 0.073(3) 0.7522(17) 0.6098(12) 0.078(8) Uani 1 1 d . . .
H84 H 0.0500 0.7398 0.5737 0.094 Uiso 1 1 calc R . .
C85 C 0.140(3) 0.8143(18) 0.6088(11) 0.084(9) Uani 1 1 d . . .
H85 H 0.1603 0.8448 0.5718 0.101 Uiso 1 1 calc R . .
C86 C 0.178(3) 0.8336(15) 0.6615(9) 0.068(7) Uani 1 1 d . . .
H86 H 0.2268 0.8752 0.6597 0.082 Uiso 1 1 calc R . .
C91 C 0.237(2) 0.9107(12) 0.7748(8) 0.039(5) Uani 1 1 d . . .
C92 C 0.367(2) 0.9213(13) 0.7857(9) 0.050(5) Uani 1 1 d . . .
H92 H 0.4369 0.8757 0.7980 0.060 Uiso 1 1 calc R . .
C93 C 0.394(2) 0.9968(16) 0.7790(11) 0.069(7) Uani 1 1 d . . .
H93 H 0.4832 1.0031 0.7860 0.083 Uiso 1 1 calc R . .
C94 C 0.289(3) 1.0649(17) 0.7615(11) 0.077(8) Uani 1 1 d . . .
H94 H 0.3069 1.1170 0.7572 0.092 Uiso 1 1 calc R . .
C95 C 0.158(3) 1.0562(14) 0.7503(10) 0.068(7) Uani 1 1 d . . .
H95 H 0.0883 1.1021 0.7381 0.082 Uiso 1 1 calc R . .
C96 C 0.129(2) 0.9785(13) 0.7574(9) 0.052(5) Uani 1 1 d . . .
H96 H 0.0401 0.9718 0.7508 0.062 Uiso 1 1 calc R . .
Cl1 Cl 0.3999(12) -0.0176(7) 0.5775(5) 0.067(3) Uani 0.50 1 d P . .
C98 C 0.253(5) 0.057(3) 0.5762(18) 0.056(11) Uiso 0.50 1 d P . .
H98A H 0.2629 0.1012 0.5981 0.068 Uiso 0.50 1 calc PR . .
H98B H 0.1707 0.0369 0.6002 0.068 Uiso 0.50 1 calc PR . .
Cl2 Cl 0.2042(12) 0.0991(8) 0.5068(5) 0.071(3) Uani 0.50 1 d P . .
Cl3 Cl 0.244(4) 0.5007(14) 1.0029(10) 0.190(12) Uani 0.50 1 d P . .
C99 C 0.247(8) 0.461(5) 0.940(4) 0.14(3) Uani 0.50 1 d P . .
H99A H 0.1609 0.4943 0.9236 0.173 Uiso 0.50 1 calc PR . .
H99B H 0.3320 0.4721 0.9109 0.173 Uiso 0.50 1 calc PR . .
Cl4 Cl 0.250(3) 0.3772(15) 0.9339(13) 0.172(10) Uani 0.50 1 d P . .
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 1.90(2) . ?
Re1 C1 1.944(18) . ?
Re1 C3 1.965(19) . ?
Re1 N1 2.146(14) . ?
Re1 N2 2.193(12) . ?
Re1 P1 2.475(5) . ?
P1 C41 1.814(19) . ?
P1 C31 1.838(17) . ?
P1 C4 1.844(19) . ?
N1 C15 1.35(2) . ?
N1 C11 1.44(2) . ?
N2 C20 1.33(2) . ?
N2 C16 1.38(2) . ?
C1 O1 1.15(2) . ?
C2 O2 1.19(2) . ?
C3 O3 1.128(19) . ?
C4 C5 1.32(2) . ?
C4 C6 1.52(2) . ?
O4 C6 1.22(2) . ?
C5 C7 1.52(3) . ?
C5 C11 1.55(2) . ?
O5 C7 1.19(2) . ?
C6 O6 1.31(2) . ?
O6 C8 1.44(2) . ?
C7 O7 1.35(2) . ?
O7 C9 1.45(2) . ?
C11 C12 1.56(3) . ?
C12 C13 1.30(3) . ?
C13 C14 1.41(3) . ?
C14 C21 1.40(3) . ?
C14 C15 1.44(2) . ?
C15 C16 1.40(2) . ?
C16 C17 1.40(2) . ?
C17 C18 1.38(3) . ?
C17 C22 1.40(3) . ?
C18 C19 1.33(3) . ?
C19 C20 1.39(2) . ?
C21 C22 1.37(3) . ?
C31 C36 1.36(3) . ?
C31 C32 1.39(3) . ?
C32 C33 1.40(3) . ?
C33 C34 1.38(3) . ?
C34 C35 1.31(3) . ?
C35 C36 1.38(3) . ?
C41 C42 1.40(3) . ?
C41 C46 1.41(3) . ?
C42 C43 1.39(3) . ?
C43 C44 1.38(4) . ?
C44 C45 1.37(3) . ?
C45 C46 1.37(3) . ?
Re51 C53 1.89(2) . ?
Re51 C51 1.95(2) . ?
Re51 C52 1.989(18) . ?
Re51 N51 2.135(13) . ?
Re51 N52 2.182(16) . ?
Re51 P51 2.475(5) . ?
P51 C54 1.821(19) . ?
P51 C91 1.83(2) . ?
P51 C81 1.840(19) . ?
N51 C65 1.36(2) . ?
N51 C61 1.43(2) . ?
N52 C70 1.33(2) . ?
N52 C66 1.39(2) . ?
C51 O51 1.13(2) . ?
C52 O52 1.11(2) . ?
C53 O53 1.16(2) . ?
C54 C55 1.33(3) . ?
C54 C56 1.51(3) . ?
O54 C56 1.22(2) . ?
C55 C61 1.53(3) . ?
C55 C57 1.53(3) . ?
O55 C57 1.19(3) . ?
C56 O56 1.32(2) . ?
O56 C58 1.42(2) . ?
C57 O57 1.32(3) . ?
O57 C59 1.47(3) . ?
C61 C62 1.50(3) . ?
C62 C63 1.31(3) . ?
C63 C64 1.47(3) . ?
C64 C71 1.37(3) . ?
C64 C65 1.38(2) . ?
C65 C66 1.42(2) . ?
C66 C67 1.38(3) . ?
C67 C72 1.37(3) . ?
C67 C68 1.41(3) . ?
C68 C69 1.34(3) . ?
C69 C70 1.38(3) . ?
C71 C72 1.34(3) . ?
C81 C82 1.35(3) . ?
C81 C86 1.38(3) . ?
C82 C83 1.40(3) . ?
C83 C84 1.37(4) . ?
C84 C85 1.36(4) . ?
C85 C86 1.39(3) . ?
C91 C92 1.37(3) . ?
C91 C96 1.40(3) . ?
C92 C93 1.35(3) . ?
C93 C94 1.39(3) . ?
C94 C95 1.37(3) . ?
C95 C96 1.39(3) . ?
Cl1 C98 1.62(4) . ?
C98 Cl2 1.72(4) . ?
Cl3 C99 1.61(9) . ?
C99 Cl4 1.43(8) . ?
