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#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/14/8101469.cif $
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#
# 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_8101469
loop_
_publ_author_name
'Shamsudin, M.'
'Affan, M. A.'
'Hitam, R.'
'Yamin, B. M.'
'Boshaala, Ahmed M. A.'
'Fun, Hoong-Kun'
'Ibrahim, Abdul Razak'
_publ_section_title
;
Crystal structure of methylpyridylphenylhydrazone tetracarbonyl molybdenum(0), 
C17H13MoN3O4
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              215
_journal_page_last               216
_journal_volume                  214
_journal_year                    1999
_chemical_formula_sum            'C17 H13 Mo N3 O4'
_chemical_formula_weight         419.24
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.693(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3032(7)
_cell_length_b                   14.747(3)
_cell_length_c                   16.2480(18)
_cell_measurement_temperature    293(2)
_cell_volume                     1748.0(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.593
_refine_ls_R_factor_obs          0.0317
_refine_ls_wR_factor_obs         0.0600
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8101469
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo Mo 0.79897(3) 0.092892(14) 0.232246(12) 0.04121(8) Uani 1 4 d . . .
O1 O 0.5651(4) -0.08061(17) 0.27298(16) 0.0941(8) Uani 1 4 d . . .
O2 O 0.8876(3) 0.08696(16) 0.42202(12) 0.0758(6) Uani 1 4 d . . .
O3 O 1.1212(3) -0.04223(15) 0.21901(14) 0.0743(6) Uani 1 4 d . . .
O4 O 1.1197(3) 0.23708(16) 0.22903(17) 0.0855(7) Uani 1 4 d . . .
N1 N 0.7109(3) 0.10324(14) 0.09891(12) 0.0467(5) Uani 1 4 d . . .
N2 N 0.5853(3) 0.20665(13) 0.21494(12) 0.0421(5) Uani 1 4 d . . .
N3 N 0.5448(3) 0.26216(16) 0.27885(13) 0.0501(6) Uani 1 4 d . . .
C1 C 0.6372(4) -0.0160(2) 0.25376(17) 0.0573(7) Uani 1 4 d . . .
C2 C 0.8530(4) 0.09136(18) 0.35217(16) 0.0484(6) Uani 1 4 d . . .
C3 C 0.9977(4) 0.00784(19) 0.22387(16) 0.0521(7) Uani 1 4 d . . .
C4 C 0.9973(4) 0.18922(19) 0.22688(17) 0.0524(7) Uani 1 4 d . . .
C5 C 0.7593(5) 0.0435(2) 0.04110(18) 0.0587(7) Uani 1 4 d . . .
C6 C 0.7085(5) 0.0529(3) -0.04086(19) 0.0690(9) Uani 1 4 d . . .
C7 C 0.6090(5) 0.1264(3) -0.0660(2) 0.0713(10) Uani 1 4 d . . .
C8 C 0.5563(4) 0.1884(2) -0.00848(17) 0.0587(8) Uani 1 4 d . . .
C9 C 0.6069(4) 0.17516(18) 0.07476(15) 0.0466(6) Uani 1 4 d . . .
C10 C 0.5504(3) 0.23578(17) 0.13991(15) 0.0449(6) Uani 1 4 d . . .
C11 C 0.5091(4) 0.2239(2) 0.35639(15) 0.0502(6) Uani 1 4 d . . .
C12 C 0.4188(4) 0.1430(3) 0.3641(2) 0.0641(8) Uani 1 4 d . . .
C13 C 0.3897(6) 0.1106(4) 0.4431(3) 0.0928(15) Uani 1 4 d . . .
C14 C 0.4484(8) 0.1596(5) 0.5112(3) 0.117(2) Uani 1 4 d . . .
C15 C 0.5314(8) 0.2397(5) 0.5021(2) 0.1072(19) Uani 1 4 d . . .
C16 C 0.5657(5) 0.2735(3) 0.42554(19) 0.0722(10) Uani 1 4 d . . .
C17 C 0.4673(6) 0.3264(2) 0.1215(2) 0.0615(8) Uani 1 4 d . . .
H1N3 H 0.493(4) 0.310(2) 0.2667(18) 0.060(9) Uiso 1 4 d . . .
H5 H 0.835(4) -0.006(2) 0.0594(19) 0.074(10) Uiso 1 4 d . . .
H6 H 0.747(4) 0.013(2) -0.0739(19) 0.067(10) Uiso 1 4 d . . .
H7 H 0.579(5) 0.136(2) -0.122(2) 0.087(11) Uiso 1 4 d . . .
H8 H 0.484(4) 0.2380(18) -0.0214(16) 0.051(8) Uiso 1 4 d . . .
H12 H 0.385(4) 0.1116(17) 0.3189(17) 0.045(8) Uiso 1 4 d . . .
H13 H 0.333(5) 0.057(2) 0.441(2) 0.073(12) Uiso 1 4 d . . .
H14 H 0.436(6) 0.142(3) 0.558(3) 0.130(18) Uiso 1 4 d . . .
H15 H 0.572(7) 0.277(3) 0.548(3) 0.16(2) Uiso 1 4 d . . .
H16 H 0.621(5) 0.330(3) 0.416(3) 0.106(15) Uiso 1 4 d . . .
H17A H 0.436(5) 0.333(2) 0.066(3) 0.101(13) Uiso 1 4 d . . .
H17B H 0.551(5) 0.374(2) 0.139(2) 0.093(12) Uiso 1 4 d . . .
H17C H 0.361(5) 0.337(2) 0.149(2) 0.072(11) Uiso 1 4 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
Mo C3 1.928(3) . ?
Mo C2 1.970(3) . ?
Mo C4 2.034(3) . ?
Mo C1 2.034(3) . ?
Mo N1 2.236(2) . ?
Mo N2 2.299(2) . ?
O1 C1 1.139(3) . ?
O2 C2 1.153(3) . ?
O3 C3 1.171(3) . ?
O4 C4 1.138(3) . ?
N1 C5 1.348(3) . ?
N1 C9 1.352(3) . ?
N2 C10 1.306(3) . ?
N2 N3 1.366(3) . ?
N3 C11 1.416(3) . ?
C5 C6 1.373(4) . ?
C6 C7 1.357(5) . ?
C7 C8 1.376(5) . ?
C8 C9 1.399(3) . ?
C9 C10 1.460(4) . ?
C10 C17 1.492(4) . ?
C11 C12 1.371(4) . ?
C11 C16 1.387(4) . ?
C12 C13 1.394(5) . ?
C13 C14 1.373(8) . ?
C14 C15 1.340(8) . ?
C15 C16 1.374(6) . ?
