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#$Date: 2016-03-21 06:08:14 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178492 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/03/4060342.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_4060342
_publ_section_title
;
  Synthesis and Crystallographic Characterization of New Mn(I)
  Complexes of Donor-Functionalized Indenes
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0490435
_journal_year                    2005
_chemical_formula_moiety         'C21 H26 Mn N O4 P, B F4'
_chemical_formula_sum            'C21 H26 B F4 Mn N O4 P'
_chemical_formula_weight         529.15
_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                 96.3604(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.1358(4)
_cell_length_b                   19.1164(9)
_cell_length_c                   15.9808(7)
_cell_measurement_temperature    193(2)
_cell_volume                     2470.2(2)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.423
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      'P 21/c'
_cod_database_code               4060342
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
Mn Mn 0.07578(5) 0.459099(18) 0.19175(2) 0.02872(13) Uani 1 1 d . . .
P P 0.16057(7) 0.34261(3) 0.20501(4) 0.02426(15) Uani 1 1 d . . .
O11 O -0.0075(3) 0.61019(11) 0.16931(16) 0.0599(6) Uani 1 1 d . . .
O12 O -0.1179(3) 0.43603(12) 0.02706(13) 0.0538(6) Uani 1 1 d . . .
O13 O 0.3730(3) 0.49413(13) 0.10567(16) 0.0592(6) Uani 1 1 d . . .
O14 O -0.2546(3) 0.43569(13) 0.25445(16) 0.0558(6) Uani 1 1 d . . .
N N 0.2208(3) 0.47215(11) 0.31504(14) 0.0349(5) Uani 1 1 d . . .
C1 C 0.4572(3) 0.40800(14) 0.41131(15) 0.0336(5) Uani 1 1 d . . .
H1A H 0.4106 0.4183 0.4646 0.040 Uiso 1 1 calc R . .
H1B H 0.5494 0.4407 0.4049 0.040 Uiso 1 1 calc R . .
C2 C 0.3264(3) 0.41160(13) 0.33677(15) 0.0288(5) Uani 1 1 d . . .
C3 C 0.3099(3) 0.35045(13) 0.29551(14) 0.0272(5) Uani 1 1 d . . .
C3A C 0.4236(3) 0.29878(13) 0.33951(15) 0.0296(5) Uani 1 1 d . . .
C4 C 0.4499(3) 0.22847(14) 0.32375(17) 0.0364(6) Uani 1 1 d . . .
H4 H 0.3892 0.2054 0.2776 0.044 Uiso 1 1 calc R . .
C5 C 0.5674(3) 0.19277(15) 0.37740(18) 0.0406(6) Uani 1 1 d . . .
H5 H 0.5871 0.1446 0.3678 0.049 Uiso 1 1 calc R . .
C6 C 0.6560(3) 0.22636(16) 0.44438(18) 0.0430(7) Uani 1 1 d . . .
H6 H 0.7358 0.2009 0.4801 0.052 Uiso 1 1 calc R . .
C7 C 0.6302(3) 0.29680(16) 0.46038(16) 0.0391(6) Uani 1 1 d . . .
H7 H 0.6920 0.3197 0.5063 0.047 Uiso 1 1 calc R . .
C7A C 0.5122(3) 0.33278(14) 0.40781(15) 0.0318(5) Uani 1 1 d . . .
C11 C 0.0241(4) 0.55349(15) 0.18262(18) 0.0408(6) Uani 1 1 d . . .
C12 C -0.0402(3) 0.44417(14) 0.09050(17) 0.0367(6) Uani 1 1 d . . .
C13 C 0.2642(4) 0.47845(14) 0.14000(18) 0.0389(6) Uani 1 1 d . . .
C14 C -0.1250(3) 0.44317(14) 0.23649(17) 0.0372(6) Uani 1 1 d . . .
C21 C 0.2695(3) 0.30178(14) 0.12133(16) 0.0331(5) Uani 1 1 d . . .
H21 H 0.2632 0.2501 0.1298 0.040 Uiso 1 1 calc R . .
C22 C 0.4535(3) 0.32017(17) 0.12809(18) 0.0437(7) Uani 1 1 d . . .
H22A H 0.5046 0.3106 0.1854 0.052 Uiso 1 1 calc R . .
H22B H 0.4662 0.3699 0.1153 0.052 Uiso 1 1 calc R . .
H22C H 0.5075 0.2918 0.0880 0.052 Uiso 1 1 calc R . .
C23 C 0.1883(4) 0.3162(2) 0.03204(18) 0.0520(8) Uani 1 1 d . . .
H23A H 0.0712 0.3032 0.0279 0.062 Uiso 1 1 calc R . .
H23B H 0.2437 0.2887 -0.0083 0.062 Uiso 1 1 calc R . .
H23C H 0.1980 0.3661 0.0193 0.062 Uiso 1 1 calc R . .
C24 C 0.0227(3) 0.27228(13) 0.23453(17) 0.0328(5) Uani 1 1 d . . .
H24 H 0.0906 0.2286 0.2397 0.039 Uiso 1 1 calc R . .
C25 C -0.1194(4) 0.25863(17) 0.1659(2) 0.0499(7) Uani 1 1 d . . .
H25A H -0.0751 0.2511 0.1120 0.060 Uiso 1 1 calc R . .
H25B H -0.1940 0.2990 0.1612 0.060 Uiso 1 1 calc R . .
H25C H -0.1805 0.2169 0.1803 0.060 Uiso 1 1 calc R . .
C26 C -0.0376(4) 0.28459(17) 0.3203(2) 0.0495(7) Uani 1 1 d . . .
H26A H 0.0576 0.2926 0.3624 0.059 Uiso 1 1 calc R . .
H26B H -0.0989 0.2434 0.3362 0.059 Uiso 1 1 calc R . .
H26C H -0.1102 0.3256 0.3174 0.059 Uiso 1 1 calc R . .
C27 C 0.1088(4) 0.4802(2) 0.38317(18) 0.0535(8) Uani 1 1 d . . .
H27A H 0.0345 0.5200 0.3700 0.064 Uiso 1 1 calc R . .
H27B H 0.1755 0.4884 0.4372 0.064 Uiso 1 1 calc R . .
H27C H 0.0434 0.4375 0.3867 0.064 Uiso 1 1 calc R . .
C28 C 0.3285(5) 0.53616(15) 0.3186(2) 0.0562(9) Uani 1 1 d . . .
H28A H 0.2603 0.5773 0.3028 0.067 Uiso 1 1 calc R . .
H28B H 0.4121 0.5308 0.2794 0.067 Uiso 1 1 calc R . .
H28C H 0.3834 0.5421 0.3759 0.067 Uiso 1 1 calc R . .
F1 F -0.2678(2) 0.53649(8) 0.41183(11) 0.0490(4) Uani 1 1 d . . .
F2 F -0.3948(2) 0.64024(10) 0.38252(15) 0.0649(6) Uani 1 1 d . . .
F3A F -0.1813(5) 0.6069(2) 0.3125(3) 0.0766(10) Uiso 0.60 1 d P A 1
F4A F -0.1344(5) 0.6371(2) 0.4451(3) 0.0800(11) Uiso 0.60 1 d P A 1
F3B F -0.2827(8) 0.5842(3) 0.2833(4) 0.0736(15) Uiso 0.40 1 d P B 2
F4B F -0.1147(8) 0.6304(3) 0.3807(4) 0.0778(16) Uiso 0.40 1 d P B 2
B1A B -0.2419(7) 0.6051(3) 0.3895(4) 0.0349(13) Uiso 0.60 1 d P A 1
B1B B -0.2742(12) 0.5979(5) 0.3641(7) 0.038(2) Uiso 0.40 1 d P B 2
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
Mn C12 1.803(3) . ?
Mn C11 1.855(3) . ?
Mn C13 1.858(3) . ?
Mn C14 1.879(3) . ?
Mn N 2.196(2) . ?
Mn P 2.3340(7) . ?
P C3 1.789(2) . ?
P C24 1.845(2) . ?
P C21 1.856(2) . ?
O11 C11 1.129(3) . ?
O12 C12 1.144(3) . ?
O13 C13 1.132(4) . ?
O14 C14 1.132(4) . ?
N C2 1.460(3) . ?
N C28 1.502(4) . ?
N C27 1.503(4) . ?
C1 C2 1.509(3) . ?
C1 C7A 1.509(4) . ?
C2 C3 1.341(3) . ?
C3 C3A 1.477(3) . ?
C3A C4 1.388(4) . ?
C3A C7A 1.400(4) . ?
C4 C5 1.391(4) . ?
C5 C6 1.381(4) . ?
C6 C7 1.391(4) . ?
C7 C7A 1.386(3) . ?
C21 C22 1.530(4) . ?
C21 C23 1.530(4) . ?
C24 C26 1.524(4) . ?
C24 C25 1.526(4) . ?
F1 B1A 1.381(6) . ?
F1 B1B 1.398(9) . ?
F2 B1B 1.331(9) . ?
F2 B1A 1.407(6) . ?
F3A B1A 1.376(7) . ?
F4A B1A 1.326(8) . ?
F3B B1B 1.311(12) . ?
F4B B1B 1.437(12) . ?
