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#$Date: 2018-08-26 18:59:31 +0300 (Sun, 26 Aug 2018) $
#$Revision: 210163 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/02/4300270.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_4300270
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_moiety         'C36 H38 B9 Mn O3 P2 Pt  C H2 Cl2'
_chemical_formula_sum            'C37 H40 B9 Cl2 Mn O3 P2 Pt'
_chemical_formula_weight         1012.85
_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                103.014(17)
_cell_angle_beta                 95.691(17)
_cell_angle_gamma                113.966(17)
_cell_formula_units_Z            2
_cell_length_a                   10.571(2)
_cell_length_b                   12.0680(19)
_cell_length_c                   18.590(4)
_cell_measurement_temperature    173(2)
_cell_volume                     2062.5(7)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.631
_cod_duplicate_entry             4300793
_cod_database_code               4300270
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
Mn Mn 2.13880(10) 0.71776(9) 1.15881(5) 0.0194(2) Uani 1 1 d . . .
C2 C 2.2657(7) 0.6478(6) 1.2070(3) 0.0190(14) Uani 1 1 d . . .
B3 B 2.0751(8) 0.8256(7) 1.2435(4) 0.0206(16) Uani 1 1 d . . .
H3 H 2.002(7) 0.876(6) 1.242(4) 0.025 Uiso 1 1 d . . .
B4 B 2.1222(9) 0.5847(7) 1.2334(4) 0.0236(17) Uani 1 1 d . . .
H4 H 2.061(7) 0.484(7) 1.218(4) 0.028 Uiso 1 1 d . . .
B5 B 2.3505(8) 0.7935(7) 1.2535(4) 0.0205(16) Uani 1 1 d . . .
H5 H 2.471(7) 0.849(6) 1.250(4) 0.025 Uiso 1 1 d . . .
B6 B 2.2492(8) 0.8801(6) 1.2759(4) 0.0214(16) Uani 1 1 d D . .
H6 H 2.314(4) 0.983(2) 1.295(3) 0.026 Uiso 1 1 d D . .
B7 B 2.0190(9) 0.6775(7) 1.2564(4) 0.0217(17) Uani 1 1 d . . .
H7 H 1.914(7) 0.628(6) 1.250(4) 0.026 Uiso 1 1 d . . .
B8 B 2.2900(8) 0.6694(7) 1.3006(4) 0.0221(17) Uani 1 1 d . . .
H8 H 2.346(7) 0.629(6) 1.327(4) 0.026 Uiso 1 1 d . . .
B9 B 2.1293(8) 0.8126(7) 1.3350(4) 0.0222(17) Uani 1 1 d . . .
H9 H 2.102(7) 0.869(6) 1.379(4) 0.027 Uiso 1 1 d . . .
B10 B 2.1379(9) 0.6711(8) 1.3292(5) 0.0262(18) Uani 1 1 d . . .
H10 H 2.106(7) 0.628(7) 1.371(4) 0.031 Uiso 1 1 d . . .
B11 B 2.2971(9) 0.8161(7) 1.3448(4) 0.0228(17) Uani 1 1 d . . .
H11 H 2.378(7) 0.879(6) 1.395(4) 0.027 Uiso 1 1 d . . .
C11 C 2.2609(7) 0.7488(7) 1.0957(4) 0.0258(16) Uani 1 1 d . . .
O11 O 2.3367(5) 0.7705(5) 1.0551(3) 0.0381(13) Uani 1 1 d . . .
C12 C 2.0538(7) 0.7897(7) 1.1104(4) 0.0266(16) Uani 1 1 d . . .
O12 O 1.9966(6) 0.8267(5) 1.0727(3) 0.0411(14) Uani 1 1 d . . .
C13 C 2.0036(7) 0.5712(7) 1.0967(4) 0.0242(15) Uani 1 1 d . . .
O13 O 1.9110(5) 0.4784(5) 1.0594(3) 0.0359(13) Uani 1 1 d . . .
C21 C 2.3372(7) 0.5786(6) 1.1636(4) 0.0210(14) Uani 1 1 d . . .
C22 C 2.4796(7) 0.6141(7) 1.1863(4) 0.0278(16) Uani 1 1 d . . .
H22A H 2.5329 0.6832 1.2303 0.033 Uiso 1 1 calc R . .
C23 C 2.5475(8) 0.5511(7) 1.1463(4) 0.0346(18) Uani 1 1 d . . .
H23A H 2.6459 0.5779 1.1635 0.042 Uiso 1 1 calc R . .
C24 C 2.4738(9) 0.4507(8) 1.0824(4) 0.0394(19) Uani 1 1 d . . .
H24A H 2.5201 0.4077 1.0551 0.047 Uiso 1 1 calc R . .
C25 C 2.3289(9) 0.4133(8) 1.0584(4) 0.040(2) Uani 1 1 d . . .
H25A H 2.2764 0.3447 1.0140 0.048 Uiso 1 1 calc R . .
C26 C 2.2615(8) 0.4754(7) 1.0986(4) 0.0317(17) Uani 1 1 d . . .
H26A H 2.1627 0.4478 1.0821 0.038 Uiso 1 1 calc R . .
Pt Pt 2.21613(3) 1.04475(3) 1.264162(15) 0.01967(9) Uani 1 1 d D . .
P1 P 2.38911(18) 1.23958(16) 1.28340(10) 0.0200(4) Uani 1 1 d . . .
C71 C 2.3163(7) 1.3452(6) 1.2635(4) 0.0251(15) Uani 1 1 d . . .
H71A H 2.2975 1.3883 1.3103 0.030 Uiso 1 1 calc R . .
H71B H 2.3851 1.4108 1.2449 0.030 Uiso 1 1 calc R . .
C72 C 2.1794(7) 1.2681(6) 1.2041(4) 0.0248(15) Uani 1 1 d . . .
H72A H 2.2005 1.2415 1.1541 0.030 Uiso 1 1 calc R . .
H72B H 2.1279 1.3199 1.2004 0.030 Uiso 1 1 calc R . .
C31 C 2.5047(7) 1.2332(6) 1.2183(4) 0.0219(15) Uani 1 1 d . . .
C32 C 2.4724(8) 1.1189(7) 1.1641(4) 0.0266(16) Uani 1 1 d . . .
H32A H 2.3897 1.0445 1.1610 0.032 Uiso 1 1 calc R . .
C33 C 2.5619(8) 1.1148(7) 1.1150(4) 0.0345(18) Uani 1 1 d . . .
H33A H 2.5394 1.0377 1.0775 0.041 Uiso 1 1 calc R . .
C34 C 2.6829(8) 1.2215(7) 1.1201(4) 0.0306(17) Uani 1 1 d . . .
H34A H 2.7443 1.2176 1.0867 0.037 Uiso 1 1 calc R . .
C35 C 2.7157(8) 1.3340(8) 1.1734(4) 0.0362(18) Uani 1 1 d . . .
H35A H 2.7995 1.4075 1.1767 0.043 Uiso 1 1 calc R . .
C36 C 2.6272(7) 1.3400(7) 1.2220(4) 0.0302(16) Uani 1 1 d . . .
H36A H 2.6501 1.4182 1.2586 0.036 Uiso 1 1 calc R . .
C41 C 2.5035(7) 1.3176(7) 1.3759(4) 0.0260(16) Uani 1 1 d . . .
C42 C 2.5716(9) 1.4516(7) 1.4015(4) 0.040(2) Uani 1 1 d . . .
H42A H 2.5541 1.4993 1.3710 0.048 Uiso 1 1 calc R . .
C43 C 2.6643(9) 1.5128(8) 1.4715(5) 0.050(2) Uani 1 1 d . . .
H43A H 2.7101 1.6028 1.4890 0.061 Uiso 1 1 calc R . .
C44 C 2.6897(9) 1.4446(8) 1.5151(4) 0.042(2) Uani 1 1 d . . .
H44A H 2.7561 1.4874 1.5621 0.051 Uiso 1 1 calc R . .
C45 C 2.6208(9) 1.3148(8) 1.4922(4) 0.044(2) Uani 1 1 d . . .
H45A H 2.6362 1.2681 1.5241 0.052 Uiso 1 1 calc R . .
C46 C 2.5281(8) 1.2515(8) 1.4218(4) 0.0348(18) Uani 1 1 d . . .
H46A H 2.4815 1.1614 1.4056 0.042 Uiso 1 1 calc R . .
P2 P 2.07126(18) 1.12942(17) 1.23147(10) 0.0220(4) Uani 1 1 d . . .
C51 C 2.0095(7) 1.1863(6) 1.3131(4) 0.0251(15) Uani 1 1 d . . .
C52 C 2.0382(8) 1.1604(8) 1.3799(4) 0.0349(18) Uani 1 1 d . . .
H52A H 2.0881 1.1108 1.3826 0.042 Uiso 1 1 calc R . .
C53 C 1.9948(9) 1.2064(9) 1.4426(5) 0.049(2) Uani 1 1 d . . .
H53A H 2.0131 1.1871 1.4882 0.059 Uiso 1 1 calc R . .
C54 C 1.9253(10) 1.2800(10) 1.4394(5) 0.057(3) Uani 1 1 d . . .
H54A H 1.8973 1.3129 1.4831 0.068 Uiso 1 1 calc R . .
C55 C 1.8957(10) 1.3065(10) 1.3729(5) 0.061(3) Uani 1 1 d . . .
H55A H 1.8469 1.3571 1.3709 0.073 Uiso 1 1 calc R . .
C56 C 1.9370(9) 1.2596(8) 1.3099(5) 0.042(2) Uani 1 1 d . . .
H56A H 1.9161 1.2772 1.2640 0.051 Uiso 1 1 calc R . .
C61 C 1.9167(7) 1.0367(6) 1.1549(4) 0.0222(14) Uani 1 1 d . . .
C62 C 1.9166(8) 1.0535(7) 1.0828(4) 0.0297(16) Uani 1 1 d . . .
H62A H 1.9976 1.1167 1.0735 0.036 Uiso 1 1 calc R . .
C63 C 1.7985(8) 0.9779(7) 1.0251(4) 0.0334(18) Uani 1 1 d . . .
H63A H 1.7976 0.9899 0.9763 0.040 Uiso 1 1 calc R . .
C64 C 1.6823(8) 0.8854(8) 1.0384(4) 0.0380(19) Uani 1 1 d . . .
H64A H 1.6020 0.8326 0.9983 0.046 Uiso 1 1 calc R . .
C65 C 1.6808(8) 0.8682(7) 1.1096(5) 0.0378(19) Uani 1 1 d . . .
H65A H 1.5990 0.8054 1.1186 0.045 Uiso 1 1 calc R . .
C66 C 1.7989(7) 0.9428(7) 1.1677(5) 0.0337(18) Uani 1 1 d . . .
H66A H 1.7993 0.9298 1.2163 0.040 Uiso 1 1 calc R . .
C100 C 2.3202(13) 1.1343(17) 1.6065(6) 0.131(7) Uani 0.856(19) 1 d P A 1
H100 H 2.4203 1.1985 1.6175 0.158 Uiso 0.856(19) 1 calc PR A 1
H101 H 2.3164 1.0702 1.6324 0.158 Uiso 0.856(19) 1 calc PR A 1
Cl1A Cl 2.2661(4) 1.0617(6) 1.51110(17) 0.083(2) Uani 0.856(19) 1 d P A 1
C101 C 2.3202(13) 1.1343(17) 1.6065(6) 0.131(7) Uani 0.144(19) 1 d P A 2
H102 H 2.4194 1.1800 1.6356 0.158 Uiso 0.144(19) 1 calc PR A 2
H103 H 2.2807 1.0458 1.6087 0.158 Uiso 0.144(19) 1 calc PR A 2
Cl1B Cl 2.314(6) 1.137(6) 1.514(2) 0.122(14) Uiso 0.144(19) 1 d P A 2
Cl2 Cl 2.2207(3) 1.2076(4) 1.64342(16) 0.0904(11) Uani 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
Mn C13 1.789(7) . ?
Mn C12 1.788(7) . ?
Mn C11 1.814(7) . ?
Mn C2 2.083(6) . ?
Mn B3 2.151(7) . ?
Mn B4 2.314(8) . ?
Mn B7 2.342(8) . ?
Mn B6 2.379(8) . ?
Mn B5 2.403(7) . ?
C2 C21 1.500(9) . ?
C2 B4 1.580(10) . ?
C2 B5 1.589(10) . ?
C2 B8 1.678(9) . ?
B3 H3 1.16(7) . ?
B3 B6 1.673(11) . ?
B3 B7 1.721(10) . ?
B3 B9 1.801(10) . ?
B3 Pt 2.365(7) . ?
B4 B10 1.804(11) . ?
B4 B8 1.807(11) . ?
B4 B7 1.871(11) . ?
B5 B6 1.794(10) . ?
B5 B8 1.829(10) . ?
B5 B11 1.839(11) . ?
B6 H6 1.10(2) . ?
B6 B11 1.768(10) . ?
B6 B9 1.821(11) . ?
B6 Pt 2.205(7) . ?
B7 B9 1.788(11) . ?
B7 B10 1.791(11) . ?
B8 B11 1.744(11) . ?
B8 B10 1.749(12) . ?
B9 B10 1.727(11) . ?
B9 B11 1.747(11) . ?
B10 B11 1.806(11) . ?
C11 O11 1.148(8) . ?
C12 O12 1.154(8) . ?
C13 O13 1.149(8) . ?
C21 C22 1.378(9) . ?
C21 C26 1.404(10) . ?
C22 C23 1.392(10) . ?
C23 C24 1.375(11) . ?
C24 C25 1.400(11) . ?
C25 C26 1.385(10) . ?
Pt H6 1.63(4) . ?
Pt P1 2.2358(19) . ?
Pt H3 2.27(7) . ?
Pt P2 2.2639(18) . ?
P1 C41 1.800(7) . ?
P1 C31 1.815(7) . ?
P1 C71 1.819(6) . ?
C71 C72 1.519(9) . ?
C72 P2 1.820(7) . ?
C31 C36 1.389(10) . ?
C31 C32 1.400(9) . ?
C32 C33 1.385(10) . ?
C33 C34 1.374(10) . ?
C34 C35 1.374(11) . ?
C35 C36 1.375(10) . ?
C41 C46 1.364(10) . ?
C41 C42 1.414(10) . ?
C42 C43 1.387(11) . ?
C43 C44 1.359(12) . ?
C44 C45 1.369(12) . ?
C45 C46 1.395(11) . ?
P2 C61 1.812(7) . ?
P2 C51 1.814(7) . ?
C51 C52 1.382(10) . ?
C51 C56 1.393(10) . ?
C52 C53 1.379(11) . ?
C53 C54 1.370(12) . ?
C54 C55 1.383(13) . ?
C55 C56 1.375(12) . ?
C61 C66 1.388(10) . ?
C61 C62 1.400(9) . ?
C62 C63 1.382(10) . ?
C63 C64 1.373(11) . ?
C64 C65 1.387(11) . ?
C65 C66 1.385(10) . ?
C100 Cl1A 1.711(11) . ?
C100 Cl2 1.728(12) . ?
