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#$Date: 2016-03-26 01:29:34 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180103 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/01/7100138.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_7100138
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            'C39 H42 Co2 N O4 P3'
_chemical_formula_weight         799.51
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.347(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.170(6)
_cell_length_b                   10.6655(19)
_cell_length_c                   23.493(4)
_cell_measurement_temperature    125(2)
_cell_volume                     7385(2)
_diffrn_ambient_temperature      125(2)
_exptl_crystal_density_diffrn    1.438
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7100138
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_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
Co1 Co 0.109009(9) 0.28979(2) 0.290132(11) 0.01930(7) Uani 1 1 d . . .
Co2 Co 0.152107(8) 0.42996(2) 0.381818(10) 0.01760(6) Uani 1 1 d . . .
P1 P 0.124814(16) 0.44036(5) 0.23274(2) 0.01809(10) Uani 1 1 d . . .
P2 P 0.202337(16) 0.51068(5) 0.33718(2) 0.01714(10) Uani 1 1 d . . .
P3 P 0.093242(17) 0.31652(5) 0.37354(2) 0.02010(10) Uani 1 1 d . . .
O1 O 0.19735(5) 0.16889(15) 0.30423(7) 0.0361(4) Uani 1 1 d . . .
O2 O 0.04980(6) 0.10350(16) 0.22196(8) 0.0454(4) Uani 1 1 d . . .
O3 O 0.20487(6) 0.34855(18) 0.49401(7) 0.0407(4) Uani 1 1 d . . .
O4 O 0.10308(5) 0.65895(15) 0.39366(7) 0.0327(3) Uani 1 1 d . . .
N1 N 0.07507(6) 0.22425(17) 0.42121(7) 0.0274(4) Uani 1 1 d . . .
C2A C 0.05230(7) 0.3701(2) 0.31501(9) 0.0231(4) Uani 1 1 d . . .
H2A H 0.0502(7) 0.453(2) 0.3064(9) 0.023(6) Uiso 1 1 d . . .
H2 H 0.0232(8) 0.325(2) 0.3038(10) 0.028(6) Uiso 1 1 d . . .
C1 C 0.16291(7) 0.21815(19) 0.30052(8) 0.0257(4) Uani 1 1 d . . .
C2 C 0.07361(8) 0.17548(19) 0.24813(9) 0.0283(4) Uani 1 1 d . . .
C3 C 0.18518(7) 0.3743(2) 0.44804(9) 0.0259(4) Uani 1 1 d . . .
C4 C 0.12198(7) 0.56931(19) 0.38575(8) 0.0223(4) Uani 1 1 d . . .
C5 C 0.18308(6) 0.50226(19) 0.25692(8) 0.0200(4) Uani 1 1 d . . .
H5B H 0.1844 0.5873 0.2405 0.024 Uiso 1 1 calc R . .
H5A H 0.2042 0.4481 0.2411 0.024 Uiso 1 1 calc R . .
C6 C 0.08953(6) 0.58026(18) 0.22054(8) 0.0204(4) Uani 1 1 d . . .
C7 C 0.04769(7) 0.5748(2) 0.18134(10) 0.0308(5) Uani 1 1 d . . .
H7 H 0.0382 0.4985 0.1615 0.037 Uiso 1 1 calc R . .
C8 C 0.01995(8) 0.6790(2) 0.17100(11) 0.0364(5) Uani 1 1 d . . .
H8 H -0.0081 0.6747 0.1435 0.044 Uiso 1 1 calc R . .
C9 C 0.03300(7) 0.7899(2) 0.20069(10) 0.0316(5) Uani 1 1 d . . .
H9 H 0.0140 0.8618 0.1934 0.038 Uiso 1 1 calc R . .
C10 C 0.07374(7) 0.7955(2) 0.24090(9) 0.0277(4) Uani 1 1 d . . .
H10 H 0.0824 0.8708 0.2619 0.033 Uiso 1 1 calc R . .
C11 C 0.10204(7) 0.69152(18) 0.25066(8) 0.0234(4) Uani 1 1 d . . .
H11 H 0.1301 0.6963 0.2781 0.028 Uiso 1 1 calc R . .
C12 C 0.12882(6) 0.39326(19) 0.15870(8) 0.0218(4) Uani 1 1 d . . .
C13 C 0.12931(8) 0.4796(2) 0.11448(9) 0.0307(5) Uani 1 1 d . . .
H13 H 0.1243 0.5659 0.1208 0.037 Uiso 1 1 calc R . .
C14 C 0.13711(8) 0.4405(2) 0.06114(9) 0.0363(5) Uani 1 1 d . . .
H14 H 0.1377 0.5005 0.0314 0.044 Uiso 1 1 calc R . .
C15 C 0.14400(8) 0.3160(2) 0.05084(9) 0.0361(5) Uani 1 1 d . . .
H15 H 0.1488 0.2900 0.0140 0.043 Uiso 1 1 calc R . .
C16 C 0.14386(8) 0.2291(2) 0.09413(9) 0.0353(5) Uani 1 1 d . . .
H16 H 0.1490 0.1430 0.0874 0.042 Uiso 1 1 calc R . .
C17 C 0.13620(7) 0.2676(2) 0.14777(9) 0.0286(4) Uani 1 1 d . . .
H17 H 0.1360 0.2072 0.1774 0.034 Uiso 1 1 calc R . .
C18 C 0.25945(6) 0.44272(18) 0.34593(8) 0.0188(4) Uani 1 1 d . . .
C19 C 0.29002(7) 0.49185(19) 0.31507(9) 0.0243(4) Uani 1 1 d . . .
H19 H 0.2819 0.5638 0.2913 0.029 Uiso 1 1 calc R . .
C20 C 0.33220(7) 0.43712(19) 0.31858(9) 0.0269(4) Uani 1 1 d . . .
H20 H 0.3526 0.4706 0.2968 0.032 Uiso 1 1 calc R . .
C21 C 0.34453(7) 0.3337(2) 0.35388(9) 0.0270(4) Uani 1 1 d . . .
H21 H 0.3734 0.2959 0.3564 0.032 Uiso 1 1 calc R . .
C22 C 0.31483(8) 0.2856(2) 0.38544(10) 0.0343(5) Uani 1 1 d . . .
H22 H 0.3235 0.2153 0.4101 0.041 Uiso 1 1 calc R . .
C23 C 0.27224(7) 0.3396(2) 0.38136(9) 0.0288(5) Uani 1 1 d . . .
H23 H 0.2519 0.3055 0.4030 0.035 Uiso 1 1 calc R . .
C24 C 0.21601(6) 0.67515(18) 0.35519(8) 0.0199(4) Uani 1 1 d . . .
C25 C 0.22510(7) 0.76597(19) 0.31657(9) 0.0258(4) Uani 1 1 d . . .
H25 H 0.2241 0.7444 0.2771 0.031 Uiso 1 1 calc R . .
C26 C 0.23569(7) 0.8881(2) 0.33560(10) 0.0295(5) Uani 1 1 d . . .
H26 H 0.2415 0.9493 0.3088 0.035 Uiso 1 1 calc R . .
C27 C 0.23780(7) 0.9216(2) 0.39276(10) 0.0305(5) Uani 1 1 d . . .
H27 H 0.2453 1.0051 0.4053 0.037 Uiso 1 1 calc R . .
C28 C 0.22891(8) 0.8326(2) 0.43169(10) 0.0314(5) Uani 1 1 d . . .
H28 H 0.2303 0.8547 0.4712 0.038 Uiso 1 1 calc R . .
C29 C 0.21798(7) 0.7109(2) 0.41295(9) 0.0261(4) Uani 1 1 d . . .
H29 H 0.2117 0.6506 0.4399 0.031 Uiso 1 1 calc R . .
C30 C 0.08905(8) 0.0889(2) 0.43002(10) 0.0357(5) Uani 1 1 d . . .
C31 C 0.09564(10) 0.0538(3) 0.49453(11) 0.0525(8) Uani 1 1 d . . .
H31B H 0.0992 -0.0383 0.4984 0.063 Uiso 1 1 calc R . .
H31A H 0.1241 0.0927 0.5162 0.063 Uiso 1 1 calc R . .
C32 C 0.05729(11) 0.0937(3) 0.52234(12) 0.0610(9) Uani 1 1 d . . .
H32B H 0.0648 0.0731 0.5644 0.073 Uiso 1 1 calc R . .
H32A H 0.0293 0.0481 0.5041 0.073 Uiso 1 1 calc R . .
C33 C 0.04961(9) 0.2331(3) 0.51450(10) 0.0526(8) Uani 1 1 d . . .
H33B H 0.0771 0.2777 0.5355 0.063 Uiso 1 1 calc R . .
H33A H 0.0241 0.2577 0.5326 0.063 Uiso 1 1 calc R . .
C34 C 0.03899(8) 0.2759(3) 0.45062(10) 0.0365(5) Uani 1 1 d . . .
C35 C 0.13456(9) 0.0654(2) 0.41368(13) 0.0493(7) Uani 1 1 d . . .
H35C H 0.1562 0.1306 0.4310 0.059 Uiso 1 1 calc R . .
H35B H 0.1306 0.0674 0.3712 0.059 Uiso 1 1 calc R . .
H35A H 0.1462 -0.0169 0.4283 0.059 Uiso 1 1 calc R . .
C36 C 0.05383(9) 0.0025(2) 0.39205(12) 0.0453(6) Uani 1 1 d . . .
H36C H 0.0454 0.0368 0.3525 0.054 Uiso 1 1 calc R . .
H36B H 0.0268 -0.0031 0.4088 0.054 Uiso 1 1 calc R . .
H36A H 0.0669 -0.0813 0.3906 0.054 Uiso 1 1 calc R . .
C37 C -0.00916(8) 0.2364(3) 0.41988(11) 0.0464(7) Uani 1 1 d . . .
H37C H -0.0122 0.1452 0.4225 0.056 Uiso 1 1 calc R . .
H37B H -0.0147 0.2615 0.3788 0.056 Uiso 1 1 calc R . .
H37A H -0.0313 0.2773 0.4387 0.056 Uiso 1 1 calc R . .
C38 C 0.04042(9) 0.4194(3) 0.45148(11) 0.0434(6) Uani 1 1 d . . .
H38C H 0.0292 0.4515 0.4119 0.052 Uiso 1 1 calc R . .
H38B H 0.0717 0.4476 0.4659 0.052 Uiso 1 1 calc R . .
H38A H 0.0213 0.4510 0.4772 0.052 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
Co1 C1 1.766(2) . ?
Co1 C2 1.775(2) . ?
Co1 C2A 2.105(2) . ?
Co1 P3 2.1321(6) . ?
Co1 P1 2.2135(6) . ?
Co1 Co2 2.7143(5) . ?
Co2 C4 1.755(2) . ?
Co2 C3 1.762(2) . ?
Co2 P3 2.1232(6) . ?
Co2 P2 2.1948(6) . ?
P1 C6 1.8196(19) . ?
P1 C12 1.8392(19) . ?
P1 C5 1.8498(19) . ?
P2 C24 1.831(2) . ?
P2 C18 1.8400(19) . ?
P2 C5 1.8525(18) . ?
P3 N1 1.6691(17) . ?
P3 C2A 1.737(2) . ?
O1 C1 1.151(2) . ?
O2 C2 1.138(3) . ?
O3 C3 1.149(2) . ?
O4 C4 1.148(2) . ?
N1 C30 1.506(3) . ?
N1 C34 1.512(3) . ?
C6 C11 1.392(3) . ?
C6 C7 1.396(3) . ?
C7 C8 1.381(3) . ?
C8 C9 1.387(3) . ?
C9 C10 1.382(3) . ?
C10 C11 1.389(3) . ?
C12 C13 1.391(3) . ?
C12 C17 1.391(3) . ?
C13 C14 1.388(3) . ?
C14 C15 1.373(4) . ?
C15 C16 1.377(3) . ?
C16 C17 1.391(3) . ?
C18 C23 1.383(3) . ?
C18 C19 1.392(3) . ?
C19 C20 1.386(3) . ?
C20 C21 1.382(3) . ?
C21 C22 1.378(3) . ?
C22 C23 1.392(3) . ?
C24 C25 1.394(3) . ?
C24 C29 1.398(3) . ?
C25 C26 1.392(3) . ?
C26 C27 1.378(3) . ?
C27 C28 1.384(3) . ?
C28 C29 1.387(3) . ?
C30 C35 1.523(4) . ?
C30 C31 1.532(3) . ?
C30 C36 1.539(3) . ?
C31 C32 1.507(5) . ?
C32 C33 1.510(5) . ?
C33 C34 1.535(3) . ?
C34 C38 1.532(4) . ?
C34 C37 1.536(3) . ?
