#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:08:14 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178492 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/03/4060311.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_4060311
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            'C32 H24 N3 O7 Re'
_chemical_formula_weight         748.74
_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                90.00
_cell_angle_beta                 102.054(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.451(3)
_cell_length_b                   17.881(5)
_cell_length_c                   18.285(5)
_cell_measurement_temperature    299(2)
_cell_volume                     3021.9(15)
_diffrn_ambient_temperature      299(2)
_exptl_crystal_density_diffrn    1.646
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'P 21/c'
_cod_database_code               4060311
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_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 0.31096(4) 0.04527(2) 0.17179(2) 0.02672(17) Uani 1 1 d . . .
N1 N 0.3908(9) -0.0226(4) 0.0902(4) 0.029(2) Uani 1 1 d . . .
N2 N 0.5456(9) 0.0399(5) 0.2124(5) 0.036(2) Uani 1 1 d . . .
N3 N 0.1817(9) 0.1073(4) 0.4073(4) 0.031(2) Uani 1 1 d . . .
C1 C 0.3154(10) 0.1451(6) 0.1362(6) 0.036(3) Uani 1 1 d . . .
O1 O 0.3158(10) 0.2071(4) 0.1214(5) 0.061(2) Uani 1 1 d . . .
C2 C 0.1099(12) 0.0485(5) 0.1225(6) 0.035(2) Uani 1 1 d . . .
O2 O -0.0060(9) 0.0535(5) 0.0924(5) 0.061(2) Uani 1 1 d . . .
C3 C 0.2562(9) 0.0778(5) 0.2682(5) 0.021(2) Uani 1 1 d . . .
O3 O 0.2067(7) 0.1442(3) 0.2828(3) 0.0303(16) Uani 1 1 d . . .
C4 C 0.2274(11) 0.1653(5) 0.3615(5) 0.030(2) Uani 1 1 d . . .
C5 C 0.2060(10) 0.0408(5) 0.3880(5) 0.030(2) Uani 1 1 d . . .
C6 C 0.2642(10) 0.0226(5) 0.3246(5) 0.024(2) Uani 1 1 d . . .
C7 C 0.1527(13) -0.0194(6) 0.4345(7) 0.038(3) Uani 1 1 d . . .
O7 O 0.1844(11) -0.0233(5) 0.5007(5) 0.067(3) Uani 1 1 d . . .
C8 C 0.3151(11) -0.0470(6) 0.3030(6) 0.036(2) Uani 1 1 d . . .
O8 O 0.3350(7) -0.0585(3) 0.2387(4) 0.0306(16) Uani 1 1 d . . .
C9 C -0.0085(15) -0.1201(7) 0.4295(8) 0.081(5) Uani 1 1 d . . .
H9A H 0.0637 -0.1520 0.4584 0.121 Uiso 1 1 calc R . .
H9B H -0.0732 -0.1494 0.3930 0.121 Uiso 1 1 calc R . .
H9C H -0.0621 -0.0959 0.4619 0.121 Uiso 1 1 calc R . .
O9 O 0.0605(10) -0.0643(4) 0.3919(5) 0.056(2) Uani 1 1 d . . .
C10 C 0.4060(18) -0.1697(7) 0.3342(7) 0.089(6) Uani 1 1 d . . .
H10A H 0.3299 -0.2007 0.3070 0.133 Uiso 1 1 calc R . .
H10B H 0.4544 -0.1955 0.3785 0.133 Uiso 1 1 calc R . .
H10C H 0.4740 -0.1589 0.3033 0.133 Uiso 1 1 calc R . .
O10 O 0.3445(9) -0.0999(4) 0.3552(4) 0.048(2) Uani 1 1 d . . .
C11 C 0.3095(13) -0.0532(5) 0.0298(6) 0.041(3) Uani 1 1 d . . .
H11 H 0.2133 -0.0384 0.0161 0.049 Uiso 1 1 calc R . .
C12 C 0.3590(16) -0.1056(6) -0.0139(7) 0.054(3) Uani 1 1 d . . .
H12 H 0.2974 -0.1262 -0.0554 0.065 Uiso 1 1 calc R . .
C13 C 0.4981(18) -0.1263(6) 0.0048(8) 0.063(4) Uani 1 1 d . . .
H13 H 0.5345 -0.1619 -0.0235 0.076 Uiso 1 1 calc R . .
C14 C 0.5858(14) -0.0949(6) 0.0654(8) 0.054(4) Uani 1 1 d . . .
H14 H 0.6826 -0.1088 0.0785 0.065 Uiso 1 1 calc R . .
C15 C 0.5310(12) -0.0423(6) 0.1074(6) 0.038(3) Uani 1 1 d . . .
C16 C 0.6200(12) -0.0043(6) 0.1735(6) 0.042(3) Uani 1 1 d . . .
C17 C 0.7682(14) -0.0113(8) 0.1950(9) 0.070(4) Uani 1 1 d . . .
H17 H 0.8187 -0.0422 0.1684 0.084 Uiso 1 1 calc R . .
C18 C 0.8391(15) 0.0272(10) 0.2550(9) 0.088(5) Uani 1 1 d . . .
H18 H 0.9394 0.0244 0.2689 0.105 Uiso 1 1 calc R . .
C19 C 0.7639(15) 0.0699(9) 0.2951(8) 0.083(5) Uani 1 1 d . . .
H19 H 0.8110 0.0958 0.3374 0.100 Uiso 1 1 calc R . .
C20 C 0.6172(12) 0.0737(7) 0.2716(7) 0.054(3) Uani 1 1 d . . .
H20 H 0.5654 0.1023 0.2995 0.065 Uiso 1 1 calc R . .
C31 C 0.3867(11) 0.1865(5) 0.3867(5) 0.031(2) Uani 1 1 d . . .
C32 C 0.4733(12) 0.1566(6) 0.4499(6) 0.046(3) Uani 1 1 d . . .
H32 H 0.4347 0.1240 0.4803 0.055 Uiso 1 1 calc R . .
C33 C 0.6172(13) 0.1754(7) 0.4676(7) 0.058(3) Uani 1 1 d . . .
H33 H 0.6763 0.1537 0.5092 0.069 Uiso 1 1 calc R . .
C34 C 0.6755(13) 0.2248(7) 0.4259(7) 0.052(3) Uani 1 1 d . . .
H34 H 0.7729 0.2374 0.4393 0.063 Uiso 1 1 calc R . .
C35 C 0.5898(13) 0.2556(7) 0.3647(7) 0.053(3) Uani 1 1 d . . .
H35 H 0.6289 0.2893 0.3357 0.063 Uiso 1 1 calc R . .
C36 C 0.4455(12) 0.2373(6) 0.3450(6) 0.040(3) Uani 1 1 d . . .
H36 H 0.3874 0.2594 0.3033 0.048 Uiso 1 1 calc R . .
C41 C 0.1294(10) 0.2339(5) 0.3631(6) 0.032(2) Uani 1 1 d . . .
C42 C 0.1173(12) 0.2617(5) 0.4320(7) 0.045(3) Uani 1 1 d . . .
H42 H 0.1659 0.2388 0.4757 0.054 Uiso 1 1 calc R . .
C43 C 0.0320(13) 0.3237(6) 0.4350(8) 0.055(3) Uani 1 1 d . . .
H43 H 0.0234 0.3432 0.4811 0.066 Uiso 1 1 calc R . .
C44 C -0.0401(13) 0.3566(7) 0.3702(9) 0.059(4) Uani 1 1 d . . .
H44 H -0.0996 0.3975 0.3724 0.071 Uiso 1 1 calc R . .
C45 C -0.0252(14) 0.3299(7) 0.3034(8) 0.068(4) Uani 1 1 d . . .
H45 H -0.0726 0.3535 0.2598 0.081 Uiso 1 1 calc R . .
C46 C 0.0595(12) 0.2681(6) 0.2990(7) 0.051(3) Uani 1 1 d . . .
H46 H 0.0690 0.2498 0.2526 0.061 Uiso 1 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 C1 1.903(11) . ?
Re1 C2 1.927(11) . ?
Re1 C3 2.023(8) . ?
Re1 N1 2.176(7) . ?
Re1 N2 2.189(8) . ?
Re1 O8 2.208(6) . ?
N1 C11 1.326(13) . ?
N1 C15 1.343(13) . ?
N2 C20 1.299(14) . ?
N2 C16 1.355(13) . ?
N3 C5 1.275(11) . ?
N3 C4 1.453(11) . ?
C1 O1 1.143(11) . ?
C2 O2 1.122(12) . ?
C3 O3 1.323(10) . ?
C3 C6 1.419(13) . ?
O3 C4 1.462(11) . ?
C4 C31 1.527(14) . ?
C4 C41 1.541(13) . ?
C5 C6 1.420(13) . ?
C5 C7 1.522(14) . ?
C6 C8 1.419(13) . ?
C7 O7 1.187(13) . ?
C7 O9 1.314(14) . ?
C8 O8 1.247(11) . ?
C8 O10 1.332(11) . ?
C9 O9 1.442(12) . ?
C10 O10 1.462(12) . ?
C11 C12 1.375(14) . ?
C12 C13 1.340(17) . ?
C13 C14 1.358(17) . ?
C14 C15 1.382(14) . ?
C15 C16 1.485(16) . ?
C16 C17 1.379(16) . ?
C17 C18 1.35(2) . ?
C18 C19 1.359(19) . ?
C19 C20 1.365(16) . ?
C31 C36 1.376(13) . ?
C31 C32 1.377(14) . ?
C32 C33 1.373(15) . ?
C33 C34 1.355(16) . ?
C34 C35 1.354(16) . ?
C35 C36 1.375(15) . ?
C41 C46 1.365(15) . ?
C41 C42 1.380(14) . ?
C42 C43 1.379(15) . ?
C43 C44 1.370(17) . ?
C44 C45 1.345(17) . ?
C45 C46 1.377(15) . ?
