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#$Date: 2022-09-15 02:29:21 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277856 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/09/4100987.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_4100987
loop_
_publ_author_name
'Borst, Mark L. G.'
'Bulo, Rosa E.'
'Gibney, Daniele J.'
'Alem, Yonathan'
'de Kanter, Franciscus J. J.'
'Ehlers, Andreas W.'
'Schakel, Marius'
'Lutz, Martin'
'Spek, Anthony L.'
'Lammertsma, Koop'
_publ_section_title
;
3H-Benzophosphepine Complexes: Versatile
Phosphinidene Precursors
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C21 H16 Mn O2 P'
_chemical_formula_sum            'C21 H16 Mn O2 P'
_chemical_formula_weight         386.25
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                110.0434(9)
_cell_angle_beta                 95.2573(10)
_cell_angle_gamma                105.1996(8)
_cell_formula_units_Z            2
_cell_length_a                   9.2488(1)
_cell_length_b                   10.0296(1)
_cell_length_c                   10.8435(2)
_cell_measurement_temperature    150(2)
_cell_volume                     893.42(2)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.436
_cod_database_code               4100987
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Mn1 Mn 0.33152(3) 0.27856(3) 0.22024(2) 0.02536(8) Uani 1 1 d . . .
P1 P 0.54654(5) 0.23479(5) 0.18006(4) 0.02446(10) Uani 1 1 d . . .
O1 O 0.38027(18) 0.28820(17) 0.49394(13) 0.0512(4) Uani 1 1 d . . .
O2 O 0.15097(14) -0.03824(14) 0.10940(13) 0.0412(3) Uani 1 1 d . . .
C1 C 0.71354(18) 0.36717(18) 0.17083(16) 0.0263(3) Uani 1 1 d . . .
C2 C 0.6422(2) 0.2654(2) 0.05257(18) 0.0336(4) Uani 1 1 d . . .
H2 H 0.646(2) 0.236(2) -0.037(2) 0.046(6) Uiso 1 1 d . . .
C3 C 0.83998(18) 0.50341(18) 0.24245(16) 0.0265(3) Uani 1 1 d . . .
C4 C 0.9286(2) 0.5750(2) 0.17238(19) 0.0339(4) Uani 1 1 d . . .
H4 H 0.9056 0.5350 0.0772 0.041 Uiso 1 1 calc R . .
C5 C 1.0494(2) 0.7036(2) 0.2407(2) 0.0464(5) Uani 1 1 d . . .
H5 H 1.1096 0.7519 0.1926 0.056 Uiso 1 1 calc R . .
C6 C 1.0828(2) 0.7620(2) 0.3782(3) 0.0540(6) Uani 1 1 d . . .
H6 H 1.1663 0.8507 0.4250 0.065 Uiso 1 1 calc R . .
C7 C 0.9958(2) 0.6926(2) 0.4486(2) 0.0517(5) Uani 1 1 d . . .
H7 H 1.0194 0.7336 0.5438 0.062 Uiso 1 1 calc R . .
C8 C 0.8745(2) 0.5638(2) 0.38133(18) 0.0371(4) Uani 1 1 d . . .
H8 H 0.8146 0.5165 0.4302 0.044 Uiso 1 1 calc R . .
C9 C 0.61061(18) 0.09650(17) 0.22552(15) 0.0255(3) Uani 1 1 d . . .
C10 C 0.7462(2) 0.0699(2) 0.19699(17) 0.0333(4) Uani 1 1 d . . .
H10 H 0.8057 0.1222 0.1512 0.040 Uiso 1 1 calc R . .
C11 C 0.7955(2) -0.0322(2) 0.23450(19) 0.0390(4) Uani 1 1 d . . .
H11 H 0.8888 -0.0489 0.2147 0.047 Uiso 1 1 calc R . .
C12 C 0.7100(2) -0.1101(2) 0.30058(18) 0.0370(4) Uani 1 1 d . . .
H12 H 0.7444 -0.1798 0.3264 0.044 Uiso 1 1 calc R . .
C13 C 0.5745(2) -0.08569(19) 0.32870(17) 0.0333(4) Uani 1 1 d . . .
H13 H 0.5149 -0.1394 0.3734 0.040 Uiso 1 1 calc R . .
C14 C 0.52485(19) 0.01704(19) 0.29191(16) 0.0293(4) Uani 1 1 d . . .
H14 H 0.4316 0.0334 0.3121 0.035 Uiso 1 1 calc R . .
C15 C 0.3637(2) 0.28323(19) 0.38524(18) 0.0326(4) Uani 1 1 d . . .
C16 C 0.22593(18) 0.0868(2) 0.15387(17) 0.0290(4) Uani 1 1 d . . .
C17 C 0.1710(2) 0.3176(2) 0.0943(2) 0.0477(6) Uani 1 1 d . . .
H17 H 0.100(3) 0.242(3) 0.029(2) 0.057(7) Uiso 1 1 d . . .
C18 C 0.3199(2) 0.3781(2) 0.0758(2) 0.0407(5) Uani 1 1 d . . .
H18 H 0.358(2) 0.349(2) 0.000(2) 0.037(5) Uiso 1 1 d . . .
C19 C 0.4036(2) 0.4905(2) 0.2008(2) 0.0362(4) Uani 1 1 d . . .
H19 H 0.509(2) 0.549(2) 0.221(2) 0.045(6) Uiso 1 1 d . . .
C20 C 0.3071(2) 0.4978(2) 0.2930(2) 0.0420(5) Uani 1 1 d . . .
H20 H 0.332(2) 0.563(2) 0.385(2) 0.044(6) Uiso 1 1 d . . .
C21 C 0.1638(2) 0.3906(2) 0.2283(3) 0.0474(5) Uani 1 1 d . . .
H21 H 0.081(2) 0.365(2) 0.268(2) 0.047(6) Uiso 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
Mn1 C16 1.7633(18) . ?
Mn1 C15 1.7691(18) . ?
Mn1 C17 2.1265(18) . ?
Mn1 C21 2.1329(19) . ?
Mn1 C18 2.1354(18) . ?
Mn1 C19 2.1440(17) . ?
Mn1 C20 2.1474(19) . ?
Mn1 P1 2.1961(5) . ?
P1 C2 1.7781(18) . ?
P1 C1 1.7896(16) . ?
P1 C9 1.8341(16) . ?
O1 C15 1.157(2) . ?
O2 C16 1.163(2) . ?
C1 C2 1.310(2) . ?
C1 C3 1.451(2) . ?
C2 H2 0.92(2) . ?
C3 C8 1.386(2) . ?
C3 C4 1.394(2) . ?
C4 C5 1.378(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.372(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.378(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.380(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.389(2) . ?
C9 C14 1.396(2) . ?
C10 C11 1.385(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.383(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.380(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.389(2) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C17 C21 1.402(3) . ?
C17 C18 1.415(3) . ?
C17 H17 0.89(2) . ?
C18 C19 1.418(3) . ?
C18 H18 0.912(19) . ?
C19 C20 1.396(3) . ?
C19 H19 0.96(2) . ?
C20 C21 1.404(3) . ?
C20 H20 0.95(2) . ?
C21 H21 0.94(2) . ?
