#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:29:34 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180103 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/01/7100139.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_7100139
loop_
_publ_author_name
'A. Carty'
'Todd Graham'
'Konstantin A. Udachin'
_publ_section_title
;
Reactivity of Electrophilic m2-Phosphinidene Complexes
with Heterocumulenes: Formation of the First s-p-Aminophosphaimine
Complexes [Mn2(CO)8{m-h1,h2-P(NiPr2)=NR}] and Diazoalkane Insertions
into Metal-Phosphorus Bonds.
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b505472a
_journal_year                    2005
_chemical_formula_sum            'C40 H38 Mn4 N4 O16 P2'
_chemical_formula_weight         1112.44
_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                 97.045(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8228(11)
_cell_length_b                   9.7766(12)
_cell_length_c                   28.072(3)
_cell_measurement_temperature    125(2)
_cell_volume                     2403.1(5)
_diffrn_ambient_temperature      125(2)
_exptl_crystal_density_diffrn    1.537
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7100139
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
P1 P 0.87008(3) 0.20555(3) 0.135744(9) 0.01817(6) Uani 1 1 d . . .
N1 N 1.00071(10) 0.08644(9) 0.14626(3) 0.02118(17) Uani 1 1 d . . .
N2 N 0.70147(10) 0.14672(9) 0.13168(3) 0.02061(16) Uani 1 1 d . . .
Mn1 Mn 0.660387(18) 0.254882(17) 0.066617(6) 0.02181(5) Uani 1 1 d . . .
Mn2 Mn 0.890556(18) 0.421929(16) 0.119651(6) 0.02220(5) Uani 1 1 d . . .
O1 O 0.38778(11) 0.11009(12) 0.02045(4) 0.0456(3) Uani 1 1 d . . .
O2 O 0.86674(12) 0.07683(12) 0.01633(4) 0.0441(3) Uani 1 1 d . . .
O3 O 0.66144(15) 0.43845(14) -0.01667(4) 0.0579(3) Uani 1 1 d . . .
O4 O 0.45196(10) 0.44843(9) 0.11053(4) 0.03345(19) Uani 1 1 d . . .
O5 O 1.08074(13) 0.36040(13) 0.04107(4) 0.0497(3) Uani 1 1 d . . .
O6 O 0.75778(13) 0.66732(10) 0.06738(4) 0.0482(3) Uani 1 1 d . . .
O7 O 1.15505(11) 0.54522(10) 0.17913(4) 0.0439(2) Uani 1 1 d . . .
O8 O 0.69627(12) 0.46960(12) 0.19760(4) 0.0459(3) Uani 1 1 d . . .
C1 C 0.49350(14) 0.16372(13) 0.03903(4) 0.0305(2) Uani 1 1 d . . .
C2 C 0.78961(13) 0.14160(14) 0.03674(4) 0.0299(2) Uani 1 1 d . . .
C3 C 0.66109(15) 0.36908(15) 0.01608(5) 0.0366(3) Uani 1 1 d . . .
C4 C 0.53427(13) 0.37676(12) 0.09506(4) 0.0257(2) Uani 1 1 d . . .
C5 C 1.00938(14) 0.38306(13) 0.07115(5) 0.0324(2) Uani 1 1 d . . .
C6 C 0.81067(15) 0.57292(12) 0.08682(5) 0.0331(3) Uani 1 1 d . . .
C7 C 1.05188(14) 0.49815(12) 0.15595(5) 0.0312(2) Uani 1 1 d . . .
C8 C 0.76773(14) 0.45222(12) 0.16700(5) 0.0296(2) Uani 1 1 d . . .
C9 C 1.15320(13) 0.11388(12) 0.17441(5) 0.0279(2) Uani 1 1 d . . .
H9 H 1.2012 0.0225 0.1820 0.033 Uiso 1 1 calc R . .
C10 C 1.26125(14) 0.19148(13) 0.14604(6) 0.0371(3) Uani 1 1 d . . .
H10A H 1.2655 0.1461 0.1151 0.045 Uiso 1 1 calc R . .
H10B H 1.3635 0.1930 0.1641 0.045 Uiso 1 1 calc R . .
H10C H 1.2244 0.2854 0.1406 0.045 Uiso 1 1 calc R . .
C11 C 1.13590(16) 0.18106(14) 0.22237(5) 0.0368(3) Uani 1 1 d . . .
H11A H 1.0926 0.2728 0.2168 0.044 Uiso 1 1 calc R . .
H11B H 1.2362 0.1879 0.2415 0.044 Uiso 1 1 calc R . .
H11C H 1.0678 0.1257 0.2396 0.044 Uiso 1 1 calc R . .
C12 C 0.96867(13) -0.05949(11) 0.13319(4) 0.0239(2) Uani 1 1 d . . .
H12 H 0.8657 -0.0632 0.1139 0.029 Uiso 1 1 calc R . .
C13 C 1.08450(15) -0.11333(14) 0.10163(5) 0.0344(3) Uani 1 1 d . . .
H13A H 1.0858 -0.0535 0.0737 0.041 Uiso 1 1 calc R . .
H13B H 1.0559 -0.2061 0.0908 0.041 Uiso 1 1 calc R . .
H13C H 1.1862 -0.1150 0.1201 0.041 Uiso 1 1 calc R . .
C14 C 0.96226(15) -0.14804(12) 0.17744(5) 0.0321(2) Uani 1 1 d . . .
H14A H 1.0650 -0.1565 0.1950 0.039 Uiso 1 1 calc R . .
H14B H 0.9235 -0.2390 0.1676 0.039 Uiso 1 1 calc R . .
H14C H 0.8942 -0.1057 0.1983 0.039 Uiso 1 1 calc R . .
C15 C 0.63440(12) 0.03507(11) 0.15283(4) 0.0234(2) Uani 1 1 d . . .
C16 C 0.63141(14) 0.03427(14) 0.20243(5) 0.0330(3) Uani 1 1 d . . .
H16 H 0.6763 0.1074 0.2215 0.040 Uiso 1 1 calc R . .
C17 C 0.56270(17) -0.07353(18) 0.22390(6) 0.0491(4) Uani 1 1 d . . .
H17 H 0.5610 -0.0738 0.2577 0.059 Uiso 1 1 calc R . .
C18 C 0.49711(17) -0.17983(17) 0.19661(8) 0.0552(5) Uani 1 1 d . . .
H18 H 0.4499 -0.2530 0.2115 0.066 Uiso 1 1 calc R . .
C19 C 0.50004(15) -0.17990(14) 0.14747(7) 0.0466(4) Uani 1 1 d . . .
H19 H 0.4556 -0.2538 0.1287 0.056 Uiso 1 1 calc R . .
C20 C 0.56775(13) -0.07233(12) 0.12524(5) 0.0317(3) Uani 1 1 d . . .
H20 H 0.5684 -0.0724 0.0914 0.038 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
P1 N2 1.5860(9) . ?
P1 N1 1.6395(9) . ?
P1 Mn2 2.1753(4) . ?
P1 Mn1 2.5574(4) . ?
N1 C12 1.4915(13) . ?
N1 C9 1.4986(14) . ?
N2 C15 1.4072(13) . ?
N2 Mn1 2.1031(9) . ?
Mn1 C3 1.8059(13) . ?
Mn1 C1 1.8118(13) . ?
Mn1 C2 1.8612(13) . ?
Mn1 C4 1.8744(12) . ?
Mn1 Mn2 2.8750(3) . ?
Mn2 C7 1.8066(13) . ?
Mn2 C6 1.8347(13) . ?
Mn2 C8 1.8391(13) . ?
Mn2 C5 1.8567(14) . ?
O1 C1 1.1392(16) . ?
O2 C2 1.1349(16) . ?
O3 C3 1.1428(17) . ?
O4 C4 1.1333(15) . ?
O5 C5 1.1352(17) . ?
O6 C6 1.1423(16) . ?
O7 C7 1.1481(16) . ?
O8 C8 1.1389(17) . ?
C9 C10 1.5182(18) . ?
C9 C11 1.5223(19) . ?
C12 C14 1.5209(17) . ?
C12 C13 1.5260(16) . ?
C15 C20 1.3917(17) . ?
C15 C16 1.3957(17) . ?
C16 C17 1.3897(19) . ?
C17 C18 1.376(3) . ?
C18 C19 1.383(3) . ?
C19 C20 1.3941(18) . ?
