#------------------------------------------------------------------------------
#$Date: 2018-08-26 18:59:31 +0300 (Sun, 26 Aug 2018) $
#$Revision: 210163 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/02/4300269.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_4300269
loop_
_publ_author_name
'Du, Shaowu'
'Jeffery, John C.'
'Kautz, Jason A.'
'Lu, Xiu Lian'
'McGrath, Thomas D.'
'Miller, Thomas A.'
'Riis-Johannessen, T.'
'Stone, F. Gordon A.'
_publ_section_title
;
 Reactions of the Dianion [1,1,1-(CO)3-2-Ph-closo-1,2-MnCB9H9]2- with
 Transition-Metal Cations: Facile Insertion and Then Extrusion of Cluster
 Vertexes
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2815
_journal_page_last               2825
_journal_paper_doi               10.1021/ic048345w
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C38 H40 B9 Cl4 Mn O3 P2 Pd'
_chemical_formula_weight         1007.09
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                92.365(2)
_cell_angle_beta                 95.300(2)
_cell_angle_gamma                114.092(2)
_cell_formula_units_Z            2
_cell_length_a                   10.9749(3)
_cell_length_b                   11.5671(3)
_cell_length_c                   20.1699(5)
_cell_measurement_temperature    100(2)
_cell_volume                     2318.68(10)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.442
_cod_duplicate_entry             4300792
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               4300269
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 0.17628(6) -0.13142(6) 0.71102(3) 0.02460(16) Uani 1 1 d . . .
C2 C 0.0584(4) -0.3215(4) 0.7213(2) 0.0287(9) Uani 1 1 d . . .
C21 C -0.0416(5) -0.4101(4) 0.6665(2) 0.0348(10) Uani 1 1 d . . .
C22 C -0.1782(5) -0.4358(4) 0.6635(2) 0.0401(11) Uani 1 1 d . . .
H22 H -0.2068 -0.3950 0.6953 0.048 Uiso 1 1 calc R . .
C23 C -0.2713(6) -0.5208(5) 0.6142(3) 0.0527(14) Uani 1 1 d . . .
H23 H -0.3618 -0.5370 0.6134 0.063 Uiso 1 1 calc R . .
C24 C -0.2312(7) -0.5819(5) 0.5662(3) 0.0576(16) Uani 1 1 d . . .
H24 H -0.2940 -0.6384 0.5328 0.069 Uiso 1 1 calc R . .
C25 C -0.0965(7) -0.5579(5) 0.5681(3) 0.0521(15) Uani 1 1 d . . .
H25 H -0.0688 -0.5992 0.5362 0.062 Uiso 1 1 calc R . .
C26 C -0.0026(6) -0.4728(4) 0.6175(2) 0.0406(11) Uani 1 1 d . . .
H26 H 0.0876 -0.4572 0.6180 0.049 Uiso 1 1 calc R . .
B4 B 0.2079(5) -0.3103(5) 0.7383(3) 0.0323(10) Uani 1 1 d . . .
H4 H 0.2444 -0.3605 0.7031 0.039 Uiso 1 1 calc R . .
B7 B 0.3391(5) -0.1670(5) 0.7840(3) 0.0332(11) Uani 1 1 d . . .
H7 H 0.4421 -0.1460 0.7731 0.040 Uiso 1 1 calc R . .
B3 B 0.3072(5) -0.0352(4) 0.8043(2) 0.0291(10) Uani 1 1 d . . .
H3 H 0.4042 0.0484 0.8133 0.035 Uiso 1 1 calc R . .
B6 B 0.1494(5) -0.1026(5) 0.8298(2) 0.0297(10) Uani 1 1 d . . .
H6 H 0.109(5) -0.051(4) 0.856(2) 0.029(12) Uiso 1 1 d . . .
B5 B 0.0203(5) -0.2528(4) 0.7816(2) 0.0287(10) Uani 1 1 d . . .
H5 H -0.0830 -0.2597 0.7784 0.034 Uiso 1 1 calc R . .
B8 B 0.0769(5) -0.3797(5) 0.7940(2) 0.0306(10) Uani 1 1 d . . .
H8 H 0.0199 -0.4794 0.8035 0.037 Uiso 1 1 calc R . .
B10 B 0.2465(5) -0.2976(5) 0.8286(3) 0.0352(11) Uani 1 1 d . . .
H10 H 0.2959 -0.3529 0.8533 0.042 Uiso 1 1 calc R . .
B9 B 0.2841(5) -0.1450(5) 0.8643(3) 0.0349(11) Uani 1 1 d . . .
H9 H 0.3440 -0.1134 0.9137 0.042 Uiso 1 1 calc R . .
B11 B 0.1163(6) -0.2576(5) 0.8582(3) 0.0330(11) Uani 1 1 d . . .
H11 H 0.0690 -0.2839 0.9043 0.040 Uiso 1 1 calc R . .
C11 C 0.0240(5) -0.1160(4) 0.6749(2) 0.0311(9) Uani 1 1 d . . .
O11 O -0.0739(3) -0.1151(3) 0.65171(16) 0.0368(7) Uani 1 1 d . . .
C12 C 0.2036(5) -0.1837(4) 0.6289(2) 0.0343(10) Uani 1 1 d . . .
O12 O 0.2232(4) -0.2118(3) 0.57784(16) 0.0455(8) Uani 1 1 d . . .
C13 C 0.3056(5) 0.0188(4) 0.6891(2) 0.0307(9) Uani 1 1 d . . .
O13 O 0.3885(3) 0.1003(3) 0.66771(15) 0.0346(7) Uani 1 1 d . . .
Pd1 Pd 0.19403(3) 0.08281(3) 0.773973(14) 0.02436(11) Uani 1 1 d . . .
P1 P 0.26251(11) 0.24380(10) 0.85637(5) 0.0288(2) Uani 1 1 d . . .
C71 C 0.1753(5) 0.3461(4) 0.8361(2) 0.0354(10) Uani 1 1 d . . .
H71A H 0.0825 0.3058 0.8450 0.043 Uiso 1 1 calc R . .
H71B H 0.2189 0.4271 0.8627 0.043 Uiso 1 1 calc R . .
C41 C 0.4395(5) 0.3525(4) 0.8592(2) 0.0342(10) Uani 1 1 d . . .
C42 C 0.4913(6) 0.4536(5) 0.9073(3) 0.0512(14) Uani 1 1 d . . .
H42 H 0.4373 0.4635 0.9380 0.061 Uiso 1 1 calc R . .
C43 C 0.6247(6) 0.5412(6) 0.9100(3) 0.0599(16) Uani 1 1 d . . .
H43 H 0.6601 0.6094 0.9425 0.072 Uiso 1 1 calc R . .
C44 C 0.7041(5) 0.5260(5) 0.8639(3) 0.0480(13) Uani 1 1 d . . .
H44 H 0.7934 0.5837 0.8659 0.058 Uiso 1 1 calc R . .
C45 C 0.6523(5) 0.4270(5) 0.8155(2) 0.0397(11) Uani 1 1 d . . .
H45 H 0.7057 0.4178 0.7843 0.048 Uiso 1 1 calc R . .
C46 C 0.5193(5) 0.3399(4) 0.8132(2) 0.0340(10) Uani 1 1 d . . .
H46 H 0.4839 0.2725 0.7802 0.041 Uiso 1 1 calc R . .
C31 C 0.2372(5) 0.1996(4) 0.9406(2) 0.0376(10) Uani 1 1 d . . .
C32 C 0.1235(5) 0.1919(5) 0.9676(2) 0.0438(12) Uani 1 1 d . . .
H32 H 0.0609 0.2142 0.9436 0.053 Uiso 1 1 calc R . .
C33 C 0.1032(6) 0.1505(5) 1.0315(3) 0.0537(15) Uani 1 1 d . . .
H33 H 0.0265 0.1449 1.0499 0.064 Uiso 1 1 calc R . .
C34 C 0.1943(8) 0.1181(7) 1.0669(3) 0.0705(19) Uani 1 1 d . . .
H34 H 0.1806 0.0918 1.1096 0.085 Uiso 1 1 calc R . .
C35 C 0.3059(9) 0.1244(8) 1.0398(3) 0.077(2) Uani 1 1 d . . .
H35 H 0.3681 0.1021 1.0642 0.092 Uiso 1 1 calc R . .
C36 C 0.3276(7) 0.1640(6) 0.9759(3) 0.0576(15) Uani 1 1 d . . .
H36 H 0.4029 0.1663 0.9573 0.069 Uiso 1 1 calc R . .
P2 P 0.11077(11) 0.20572(9) 0.71756(5) 0.0268(2) Uani 1 1 d . . .
C72 C 0.1823(5) 0.3654(4) 0.7619(2) 0.0332(9) Uani 1 1 d . . .
H72A H 0.2748 0.4119 0.7535 0.040 Uiso 1 1 calc R . .
H72B H 0.1309 0.4128 0.7471 0.040 Uiso 1 1 calc R . .
C61 C -0.0679(4) 0.1533(4) 0.7243(2) 0.0311(9) Uani 1 1 d . . .
C62 C -0.1372(5) 0.2201(4) 0.6955(3) 0.0396(10) Uani 1 1 d . . .
H62 H -0.0943 0.2872 0.6701 0.047 Uiso 1 1 calc R . .
C63 C -0.2701(5) 0.1857(5) 0.7051(3) 0.0455(12) Uani 1 1 d . . .
H63 H -0.3169 0.2296 0.6859 0.055 Uiso 1 1 calc R . .
C64 C -0.3330(5) 0.0881(5) 0.7425(3) 0.0479(13) Uani 1 1 d . . .
H64 H -0.4221 0.0667 0.7492 0.058 Uiso 1 1 calc R . .
C65 C -0.2654(5) 0.0204(5) 0.7706(3) 0.0471(12) Uani 1 1 d . . .
H65 H -0.3094 -0.0471 0.7956 0.057 Uiso 1 1 calc R . .
C66 C -0.1320(5) 0.0536(5) 0.7614(2) 0.0385(10) Uani 1 1 d . . .
H66 H -0.0860 0.0087 0.7803 0.046 Uiso 1 1 calc R . .
C51 C 0.1356(5) 0.2276(4) 0.6307(2) 0.0338(10) Uani 1 1 d . . .
C52 C 0.2611(6) 0.3071(6) 0.6155(3) 0.0556(15) Uani 1 1 d . . .
H52 H 0.3298 0.3511 0.6496 0.067 Uiso 1 1 calc R . .
C53 C 0.2852(8) 0.3217(7) 0.5491(3) 0.081(3) Uani 1 1 d . . .
H53 H 0.3700 0.3753 0.5390 0.097 Uiso 1 1 calc R . .
C54 C 0.1842(8) 0.2571(6) 0.4985(3) 0.071(2) Uani 1 1 d . . .
H54 H 0.1999 0.2679 0.4542 0.086 Uiso 1 1 calc R . .
C55 C 0.0587(7) 0.1756(5) 0.5135(3) 0.0548(14) Uani 1 1 d . . .
H55 H -0.0098 0.1313 0.4793 0.066 Uiso 1 1 calc R . .
C56 C 0.0352(5) 0.1602(5) 0.5794(2) 0.0395(11) Uani 1 1 d . . .
H56 H -0.0487 0.1041 0.5893 0.047 Uiso 1 1 calc R . .
C60 C 0.4461(7) 0.2586(6) 0.3320(3) 0.0634(16) Uani 1 1 d . . .
H60A H 0.3558 0.2022 0.3396 0.076 Uiso 1 1 calc R . .
H60B H 0.4925 0.2066 0.3200 0.076 Uiso 1 1 calc R . .
Cl1 Cl 0.43740(18) 0.34899(17) 0.26588(9) 0.0702(4) Uani 1 1 d . . .
Cl2 Cl 0.5298(2) 0.35371(19) 0.40532(10) 0.0837(5) Uani 1 1 d . . .
C100 C 0.2433(13) 0.7006(14) 0.0334(5) 0.143(5) Uani 1 1 d . . .
Cl3A Cl 0.1206(5) 0.6723(6) 0.0887(3) 0.1217(18) Uani 0.60 1 d P . .
Cl3B Cl 0.0762(9) 0.5689(8) 0.0349(6) 0.174(5) Uani 0.40 1 d P . .
Cl4A Cl 0.3775(5) 0.8636(4) 0.07554(17) 0.0938(11) Uani 0.60 1 d P . .
Cl4B Cl 0.2415(10) 0.7961(8) 0.0976(6) 0.151(4) Uani 0.40 1 d P . .
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 C12 1.832(5) . ?
Mn1 C11 1.840(5) . ?
Mn1 C13 1.843(5) . ?
Mn1 C2 2.078(4) . ?
Mn1 B3 2.205(5) . ?
Mn1 B4 2.312(5) . ?
Mn1 B5 2.362(5) . ?
Mn1 B7 2.386(5) . ?
Mn1 B6 2.466(5) . ?
Mn1 Pd1 2.6629(7) . ?
C2 C21 1.497(6) . ?
C2 B4 1.595(7) . ?
C2 B5 1.602(6) . ?
C2 B8 1.667(6) . ?
C21 C22 1.399(7) . ?
C21 C26 1.400(7) . ?
C22 C23 1.383(7) . ?
C23 C24 1.381(9) . ?
C24 C25 1.385(10) . ?
C25 C26 1.386(8) . ?
B4 B10 1.819(7) . ?
B4 B7 1.830(7) . ?
B4 B8 1.846(7) . ?
B7 B3 1.739(7) . ?
B7 B10 1.776(7) . ?
B7 B9 1.824(8) . ?
B3 B6 1.722(7) . ?
B3 B9 1.751(7) . ?
B3 Pd1 2.257(5) . ?
B6 B11 1.807(7) . ?
B6 B9 1.827(7) . ?
B6 B5 1.889(7) . ?
B6 Pd1 2.356(5) . ?
B5 B11 1.804(7) . ?
B5 B8 1.829(7) . ?
B8 B11 1.762(7) . ?
B8 B10 1.766(7) . ?
B10 B9 1.746(7) . ?
B10 B11 1.813(7) . ?
B9 B11 1.757(7) . ?
C11 O11 1.135(6) . ?
C12 O12 1.133(6) . ?
C13 O13 1.143(5) . ?
C13 Pd1 2.450(4) . ?
Pd1 P2 2.2700(10) . ?
Pd1 P1 2.2729(10) . ?
P1 C31 1.808(5) . ?
P1 C41 1.826(5) . ?
P1 C71 1.837(5) . ?
C71 C72 1.527(6) . ?
C41 C42 1.376(7) . ?
C41 C46 1.376(7) . ?
C42 C43 1.393(8) . ?
C43 C44 1.384(8) . ?
C44 C45 1.363(8) . ?
C45 C46 1.389(7) . ?
C31 C36 1.374(8) . ?
C31 C32 1.380(8) . ?
C32 C33 1.398(7) . ?
C33 C34 1.358(10) . ?
C34 C35 1.364(11) . ?
C35 C36 1.395(8) . ?
P2 C51 1.810(5) . ?
P2 C61 1.821(5) . ?
P2 C72 1.838(4) . ?
C61 C66 1.376(7) . ?
C61 C62 1.396(7) . ?
C62 C63 1.382(7) . ?
C63 C64 1.359(8) . ?
C64 C65 1.386(8) . ?
C65 C66 1.387(7) . ?
C51 C52 1.381(7) . ?
C51 C56 1.384(7) . ?
C52 C53 1.392(8) . ?
C53 C54 1.371(9) . ?
C54 C55 1.385(9) . ?
C55 C56 1.382(7) . ?
C60 Cl2 1.742(7) . ?
C60 Cl1 1.747(7) . ?
C100 Cl4B 1.675(17) . ?
C100 Cl3A 1.764(15) . ?
C100 Cl3B 1.849(14) . ?
C100 Cl4A 1.953(14) . ?
Cl3A Cl3B 1.472(13) . ?
Cl3A Cl4B 1.492(11) . ?
Cl3B Cl3B 2.126(19) 2_565 ?
Cl4A Cl4B 1.495(12) . ?
