#------------------------------------------------------------------------------
#$Date: 2017-02-14 13:46:25 +0200 (Tue, 14 Feb 2017) $
#$Revision: 192075 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/21/4062135.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_4062135
loop_
_publ_author_name
'Morales, Dolores'
'Navarro Clemente, M. Elena'
'Pérez, Julio'
'Riera, Lucía'
'Riera, Víctor'
'Miguel, Daniel'
_publ_section_title
;
 Reactivity of [MCl(η³-allyl)(1,10-phenanthroline)(CO)2] (M = Mo, W) Complexes
 toward Enolate Anions
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              4124
_journal_page_last               4128
_journal_paper_doi               10.1021/om030275y
_journal_volume                  22
_journal_year                    2003
_chemical_formula_sum            'C20 H17 Mo N3 O2'
_chemical_formula_weight         427.31
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   21.663(2)
_cell_length_b                   21.663(2)
_cell_length_c                   15.609(2)
_cell_measurement_temperature    299(2)
_cell_volume                     7325.1(15)
_diffrn_ambient_temperature      299(2)
_exptl_crystal_density_diffrn    1.550
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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      'I 41/a'
_cod_database_code               4062135
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'
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
Mo1 Mo 0.687157(11) 0.315156(11) 0.018680(16) 0.04415(12) Uani 1 1 d . . .
N1 N 0.67297(11) 0.21623(10) 0.05167(14) 0.0460(6) Uani 1 1 d . . .
N2 N 0.78122(10) 0.27339(11) 0.02478(14) 0.0459(6) Uani 1 1 d . . .
N8 N 0.64668(18) 0.24982(17) 0.2550(2) 0.1026(12) Uani 1 1 d . . .
C1 C 0.60400(16) 0.34550(14) 0.0425(2) 0.0601(8) Uani 1 1 d . . .
O1 O 0.55455(12) 0.36298(12) 0.05799(17) 0.0884(8) Uani 1 1 d . . .
C2 C 0.70472(16) 0.40331(16) 0.0134(2) 0.0649(9) Uani 1 1 d . . .
O2 O 0.71316(14) 0.45637(11) 0.01222(19) 0.0978(9) Uani 1 1 d . . .
C3 C 0.62320(14) 0.29061(15) -0.09460(19) 0.0611(8) Uani 1 1 d . . .
H3A H 0.5994 0.2528 -0.0894 0.073 Uiso 1 1 calc R . .
H3B H 0.6004 0.3244 -0.1202 0.073 Uiso 1 1 calc R . .
C4 C 0.68550(14) 0.28424(16) -0.11954(19) 0.0573(8) Uani 1 1 d . . .
C5 C 0.71751(17) 0.34035(16) -0.1195(2) 0.0709(9) Uani 1 1 d . . .
H5A H 0.6969 0.3752 -0.1460 0.085 Uiso 1 1 calc R . .
H5B H 0.7614 0.3384 -0.1316 0.085 Uiso 1 1 calc R . .
C6 C 0.71357(15) 0.22325(16) -0.1444(2) 0.0704(10) Uani 1 1 d . . .
H6A H 0.7081 0.2167 -0.2047 0.106 Uiso 1 1 calc R . .
H6B H 0.6937 0.1907 -0.1132 0.106 Uiso 1 1 calc R . .
H6C H 0.7568 0.2235 -0.1311 0.106 Uiso 1 1 calc R . .
C7 C 0.70564(14) 0.32605(14) 0.16368(18) 0.0548(8) Uani 1 1 d . . .
H7A H 0.7495 0.3211 0.1739 0.066 Uiso 1 1 calc R . .
H7B H 0.6946 0.3677 0.1806 0.066 Uiso 1 1 calc R . .
C8 C 0.67376(15) 0.28455(16) 0.2156(2) 0.0580(8) Uani 1 1 d . . .
C11 C 0.61924(15) 0.18822(14) 0.0649(2) 0.0587(8) Uani 1 1 d . . .
H11 H 0.5833 0.2114 0.0608 0.070 Uiso 1 1 calc R . .
C12 C 0.61436(19) 0.12621(16) 0.0844(2) 0.0741(10) Uani 1 1 d . . .
H12 H 0.5758 0.1084 0.0926 0.089 Uiso 1 1 calc R . .
C13 C 0.6659(2) 0.09171(15) 0.0916(2) 0.0763(11) Uani 1 1 d . . .
H13 H 0.6628 0.0499 0.1044 0.092 Uiso 1 1 calc R . .
C14 C 0.72438(17) 0.11867(13) 0.0798(2) 0.0606(8) Uani 1 1 d . . .
C15 C 0.7812(2) 0.08649(16) 0.0855(2) 0.0807(11) Uani 1 1 d . . .
H15 H 0.7810 0.0446 0.0984 0.097 Uiso 1 1 calc R . .
C16 C 0.8349(2) 0.11485(17) 0.0728(2) 0.0806(11) Uani 1 1 d . . .
H16 H 0.8714 0.0924 0.0770 0.097 Uiso 1 1 calc R . .
C17 C 0.83763(16) 0.17931(14) 0.05265(19) 0.0577(8) Uani 1 1 d . . .
C18 C 0.89333(16) 0.21186(19) 0.0379(2) 0.0720(10) Uani 1 1 d . . .
H18 H 0.9311 0.1915 0.0409 0.086 Uiso 1 1 calc R . .
C19 C 0.89119(16) 0.27257(19) 0.0197(2) 0.0716(10) Uani 1 1 d . . .
H19 H 0.9275 0.2947 0.0117 0.086 Uiso 1 1 calc R . .
C20 C 0.83504(15) 0.30172(16) 0.01295(19) 0.0583(8) Uani 1 1 d . . .
H20 H 0.8346 0.3435 -0.0006 0.070 Uiso 1 1 calc R . .
C21 C 0.72511(13) 0.18185(12) 0.05983(17) 0.0456(7) Uani 1 1 d . . .
C22 C 0.78297(13) 0.21215(13) 0.04557(17) 0.0467(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
Mo1 C2 1.949(3) . ?
Mo1 C1 1.953(3) . ?
Mo1 N1 2.225(2) . ?
Mo1 N2 2.231(2) . ?
Mo1 C4 2.259(3) . ?
Mo1 C3 2.308(3) . ?
Mo1 C7 2.310(3) . ?
Mo1 C5 2.320(3) . ?
N1 C11 1.329(4) . ?
N1 C21 1.359(3) . ?
N2 C20 1.330(4) . ?
N2 C22 1.366(3) . ?
N8 C8 1.135(4) . ?
C1 O1 1.162(4) . ?
C2 O2 1.164(4) . ?
C3 C4 1.411(4) . ?
C4 C5 1.399(4) . ?
C4 C6 1.505(4) . ?
C7 C8 1.394(4) . ?
C11 C12 1.382(4) . ?
C12 C13 1.349(5) . ?
C13 C14 1.406(5) . ?
C14 C21 1.404(4) . ?
C14 C15 1.418(5) . ?
C15 C16 1.331(5) . ?
C16 C17 1.432(5) . ?
C17 C22 1.386(4) . ?
C17 C18 1.416(5) . ?
C18 C19 1.346(5) . ?
C19 C20 1.375(5) . ?
C21 C22 1.432(4) . ?
