#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:37:37 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178525 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/29/4062964.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_4062964
loop_
_publ_author_name
'Joseph M. Keane'
'Mahendra D. Chordia'
'Christopher J. Mocella'
'Michal Sabat'
'Carl O. Trindle'
'W. Dean Harman'
_publ_section_title
;
Transition Metal-Stabilized Arenium Cations: Protonation of Arenes
Dihapto-Coordinated to π-Basic Metal Fragments
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6806
_journal_page_last               6815
_journal_paper_doi               10.1021/ja039824h
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C20 H25 B F3 Mo N9 O4 S'
_chemical_formula_weight         651.30
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 110.9960(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.2002(11)
_cell_length_b                   12.8053(7)
_cell_length_c                   23.2887(13)
_cell_measurement_temperature    293(2)
_cell_volume                     5345.7(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.619
_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/n'
_cod_database_code               4062964
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Mo1 Mo 0.125054(14) 0.082400(19) 0.953864(12) 0.03371(7) Uani 1 1 d . . .
Mo2 Mo 0.866921(15) 0.99327(2) 0.560983(13) 0.03813(8) Uani 1 1 d . . .
S1A S 0.16683(15) 0.52045(14) 0.68273(10) 0.1183(7) Uani 1 1 d . . .
S1B S 0.65243(6) 0.10462(7) 0.68120(5) 0.0523(2) Uani 1 1 d . . .
F1A F 0.0883(5) 0.5321(5) 0.7455(3) 0.205(3) Uani 1 1 d . . .
F2A F 0.0350(5) 0.4467(7) 0.6628(4) 0.231(3) Uani 1 1 d . . .
F3A F 0.0390(4) 0.6034(7) 0.6562(4) 0.245(4) Uani 1 1 d . . .
F1B F 0.5130(2) 0.1156(5) 0.6685(2) 0.162(2) Uani 1 1 d . . .
F2B F 0.5742(3) -0.0018(4) 0.7309(2) 0.1485(18) Uani 1 1 d . . .
F3B F 0.5869(3) 0.1575(4) 0.7565(2) 0.1498(18) Uani 1 1 d . . .
O1A O 0.11211(18) -0.0589(2) 1.05010(13) 0.0644(7) Uani 1 1 d . . .
O2A O 0.1594(6) 0.5201(4) 0.6199(3) 0.202(4) Uani 1 1 d . . .
O3A O 0.1901(5) 0.4232(4) 0.7060(4) 0.211(4) Uani 1 1 d . . .
O4A O 0.1966(5) 0.6140(5) 0.7045(4) 0.212(4) Uani 1 1 d . . .
O1B O 0.84862(19) 1.1560(2) 0.64416(16) 0.0751(9) Uani 1 1 d . . .
O2B O 0.71697(18) 0.0789(2) 0.73325(17) 0.0795(10) Uani 1 1 d . . .
O3B O 0.6320(2) 0.0295(3) 0.63271(16) 0.0790(9) Uani 1 1 d . . .
O4B O 0.6486(2) 0.2106(2) 0.66205(15) 0.0808(10) Uani 1 1 d . . .
N1A N 0.05455(14) 0.2074(2) 0.96820(12) 0.0380(5) Uani 1 1 d . . .
N2A N 0.00156(14) 0.2545(2) 0.91910(12) 0.0387(6) Uani 1 1 d . . .
N3A N 0.01642(15) 0.0326(2) 0.88854(13) 0.0402(6) Uani 1 1 d . . .
N4A N -0.03197(14) 0.1016(2) 0.84968(12) 0.0393(6) Uani 1 1 d . . .
N5A N 0.12325(14) 0.1778(2) 0.87232(12) 0.0389(6) Uani 1 1 d . . .
N6A N 0.06030(15) 0.2302(2) 0.83940(12) 0.0399(6) Uani 1 1 d . . .
N7A N 0.15306(16) -0.0589(2) 0.91190(15) 0.0469(7) Uani 1 1 d . . .
N8A N 0.1603(2) -0.1704(3) 0.84269(19) 0.0737(11) Uani 1 1 d . . .
N9A N 0.11760(17) 0.0009(2) 1.01278(13) 0.0423(6) Uani 1 1 d . . .
N1B N 0.87758(18) 1.1054(3) 0.49329(16) 0.0565(8) Uani 1 1 d . . .
N2B N 0.84295(19) 1.0882(3) 0.43238(17) 0.0709(11) Uani 1 1 d . . .
N3B N 0.75034(17) 1.0103(2) 0.50105(15) 0.0497(7) Uani 1 1 d . . .
N4B N 0.72951(19) 1.0070(3) 0.43856(15) 0.0625(9) Uani 1 1 d . . .
N5B N 0.86660(18) 0.8722(3) 0.49117(16) 0.0579(8) Uani 1 1 d . . .
N6B N 0.83082(19) 0.8930(4) 0.43061(17) 0.0700(10) Uani 1 1 d . . .
N7B N 0.81040(16) 0.8828(2) 0.60215(14) 0.0445(6) Uani 1 1 d . . .
N8B N 0.75450(16) 0.8232(2) 0.66271(15) 0.0496(7) Uani 1 1 d . . .
N9B N 0.85772(16) 1.0909(2) 0.61139(14) 0.0450(6) Uani 1 1 d . . .
C1A C 0.2915(3) 0.0020(4) 1.0345(3) 0.0676(13) Uani 1 1 d . . .
C2A C 0.2535(2) 0.0810(3) 0.98465(19) 0.0496(8) Uani 1 1 d . . .
C3A C 0.23301(18) 0.1781(3) 1.00149(16) 0.0449(7) Uani 1 1 d . . .
C4A C 0.2156(2) 0.1833(3) 1.05273(18) 0.0525(9) Uani 1 1 d . . .
C5A C 0.2483(3) 0.1115(4) 1.1055(2) 0.0662(12) Uani 1 1 d . . .
C6A C 0.3117(3) 0.0497(5) 1.0983(2) 0.0801(15) Uani 1 1 d . . .
C7A C -0.0391(2) 0.3191(3) 0.93950(19) 0.0496(8) Uani 1 1 d . . .
C8A C -0.0131(2) 0.3157(3) 1.00244(19) 0.0541(9) Uani 1 1 d . . .
C9A C 0.0447(2) 0.2452(3) 1.01820(17) 0.0468(8) Uani 1 1 d . . .
C10A C -0.0943(2) 0.0516(3) 0.81506(17) 0.0495(8) Uani 1 1 d . . .
C11A C -0.0865(2) -0.0516(3) 0.83113(19) 0.0543(9) Uani 1 1 d . . .
C12A C -0.0174(2) -0.0598(3) 0.87645(18) 0.0471(8) Uani 1 1 d . . .
C13A C 0.0723(2) 0.2854(3) 0.79490(17) 0.0506(9) Uani 1 1 d . . .
C14A C 0.1433(3) 0.2690(3) 0.79812(19) 0.0559(10) Uani 1 1 d . . .
C15A C 0.1733(2) 0.2022(3) 0.84631(16) 0.0467(8) Uani 1 1 d . . .
C16A C 0.1587(2) -0.0689(3) 0.8581(2) 0.0571(10) Uani 1 1 d . . .
C17A C 0.1553(3) -0.2265(4) 0.8904(3) 0.0804(15) Uani 1 1 d . . .
C18A C 0.1516(3) -0.1592(3) 0.9330(3) 0.0691(12) Uani 1 1 d . . .
C19A C 0.1639(4) -0.2102(5) 0.7856(3) 0.112(2) Uani 1 1 d . . .
H19A H 0.1759 -0.2833 0.7900 0.168 Uiso 1 1 calc R . .
H19B H 0.2017 -0.1732 0.7758 0.168 Uiso 1 1 calc R . .
H19C H 0.1165 -0.2005 0.7532 0.168 Uiso 1 1 calc R . .
C20A C 0.0956(10) 0.5243(5) 0.6892(5) 0.216(7) Uani 1 1 d . . .
C1B C 0.9792(3) 0.9435(5) 0.6999(2) 0.0717(13) Uani 1 1 d . . .
C2B C 0.9619(2) 0.9007(4) 0.6357(2) 0.0606(10) Uani 1 1 d . . .
C3B C 0.9930(2) 0.9506(4) 0.5967(2) 0.0574(10) Uani 1 1 d . . .
C4B C 1.0042(2) 1.0562(4) 0.6031(2) 0.0588(10) Uani 1 1 d . . .
C5B C 1.0222(3) 1.1091(4) 0.6641(2) 0.0686(12) Uani 1 1 d . . .
C6B C 1.0359(3) 1.0313(5) 0.7141(3) 0.0809(15) Uani 1 1 d . . .
C7B C 0.8499(4) 1.1760(7) 0.4020(4) 0.094(2) Uani 1 1 d . . .
C8B C 0.8888(4) 1.2469(6) 0.4421(4) 0.096(2) Uani 1 1 d . . .
C9B C 0.9043(3) 1.2022(4) 0.4991(3) 0.0743(14) Uani 1 1 d . . .
C10B C 0.6877(2) 1.0267(3) 0.5124(2) 0.0500(8) Uani 1 1 d . . .
C11B C 0.6282(2) 1.0348(3) 0.4584(2) 0.0591(10) Uani 1 1 d . . .
C12B C 0.6556(2) 1.0223(4) 0.4129(2) 0.0622(11) Uani 1 1 d . . .
C13B C 0.8361(4) 0.8068(8) 0.3979(4) 0.098(2) Uani 1 1 d . . .
C14B C 0.8752(4) 0.7320(6) 0.4368(4) 0.101(2) Uani 1 1 d . . .
C15B C 0.8934(3) 0.7749(4) 0.4944(3) 0.0780(15) Uani 1 1 d . . .
C16B C 0.7839(3) 0.7849(4) 0.5839(3) 0.0709(14) Uani 1 1 d . . .
C17B C 0.7500(3) 0.7481(4) 0.6208(3) 0.0765(14) Uani 1 1 d . . .
C18B C 0.79063(19) 0.9034(3) 0.64954(17) 0.0443(7) Uani 1 1 d . . .
C19B C 0.7253(2) 0.8195(3) 0.7125(2) 0.0594(10) Uani 1 1 d . . .
H19D H 0.7603 0.8516 0.7486 0.089 Uiso 1 1 calc R . .
H19E H 0.7177 0.7481 0.7213 0.089 Uiso 1 1 calc R . .
H19F H 0.6787 0.8563 0.7004 0.089 Uiso 1 1 calc R . .
C20B C 0.5777(3) 0.0925(6) 0.7110(3) 0.0900(17) Uani 1 1 d . . .
B1A B -0.0118(2) 0.2187(3) 0.85308(18) 0.0421(8) Uani 1 1 d . . .
B1B B 0.7894(3) 0.9952(6) 0.4091(2) 0.081(2) Uani 1 1 d . . .
H1A1 H 0.258(2) -0.067(3) 1.0357(18) 0.055(11) Uiso 1 1 d . . .
H1A2 H 0.323(3) -0.019(4) 1.024(2) 0.080(17) Uiso 1 1 d . . .
H1B1 H 0.944(3) 0.975(4) 0.708(2) 0.077(16) Uiso 1 1 d . . .
H1B2 H 0.989(3) 0.888(4) 0.726(3) 0.092(17) Uiso 1 1 d . . .
H1BA H -0.059(2) 0.255(3) 0.8193(17) 0.049(10) Uiso 1 1 d . . .
H1BB H 0.766(3) 0.994(3) 0.365(2) 0.075(15) Uiso 1 1 d . . .
H2A H 0.2654(19) 0.075(3) 0.9500(17) 0.039(9) Uiso 1 1 d . . .
H2B H 0.953(2) 0.825(3) 0.6262(17) 0.053(11) Uiso 1 1 d . . .
H3A H 0.2225(19) 0.238(3) 0.9713(16) 0.044(9) Uiso 1 1 d . . .
H3B H 0.985(2) 0.915(3) 0.557(2) 0.067(13) Uiso 1 1 d . . .
H4A H 0.194(2) 0.238(3) 1.0577(18) 0.054(11) Uiso 1 1 d . . .
H4B H 1.014(2) 1.087(3) 0.571(2) 0.067(13) Uiso 1 1 d . . .
H5A1 H 0.212(3) 0.074(3) 1.112(2) 0.065(14) Uiso 1 1 d . . .
H5A2 H 0.272(3) 0.149(4) 1.138(2) 0.071(14) Uiso 1 1 d . . .
H5B1 H 1.063(3) 1.158(4) 0.673(2) 0.092(16) Uiso 1 1 d . . .
H5B2 H 0.983(3) 1.158(3) 0.662(2) 0.063(13) Uiso 1 1 d . . .
H6A1 H 0.318(3) -0.008(4) 1.122(3) 0.092(18) Uiso 1 1 d . . .
H6A2 H 0.356(3) 0.096(4) 1.108(2) 0.077(15) Uiso 1 1 d . . .
H6B1 H 1.086(3) 0.991(4) 0.714(2) 0.082(16) Uiso 1 1 d . . .
H6B2 H 1.041(4) 1.055(5) 0.746(3) 0.12(2) Uiso 1 1 d . . .
H7A H -0.078(2) 0.358(3) 0.9104(18) 0.053(11) Uiso 1 1 d . . .
H7B H 0.825(4) 1.167(6) 0.364(4) 0.14(3) Uiso 1 1 d . . .
H8A H -0.029(2) 0.355(3) 1.0276(18) 0.049(10) Uiso 1 1 d . . .
H8B H 0.916(4) 1.301(6) 0.446(4) 0.15(3) Uiso 1 1 d . . .
H9A H 0.073(2) 0.219(3) 1.058(2) 0.066(13) Uiso 1 1 d . . .
H9B H 0.928(3) 1.225(4) 0.536(2) 0.078(18) Uiso 1 1 d . . .
H10A H -0.136(2) 0.088(3) 0.7821(17) 0.044(10) Uiso 1 1 d . . .
H10B H 0.690(2) 1.028(3) 0.5537(18) 0.046(10) Uiso 1 1 d . . .
H11A H -0.123(3) -0.107(4) 0.813(2) 0.080(14) Uiso 1 1 d . . .
H11B H 0.577(2) 1.045(3) 0.4485(16) 0.044(9) Uiso 1 1 d . . .
H12A H 0.010(2) -0.119(3) 0.9004(18) 0.058(11) Uiso 1 1 d . . .
H12B H 0.631(3) 1.021(4) 0.367(3) 0.094(17) Uiso 1 1 d . . .
H13A H 0.040(2) 0.320(3) 0.7737(16) 0.037(9) Uiso 1 1 d . . .
H13B H 0.817(3) 0.821(5) 0.360(3) 0.10(2) Uiso 1 1 d . . .
H14A H 0.163(2) 0.284(4) 0.780(2) 0.063(14) Uiso 1 1 d . . .
H14B H 0.899(9) 0.665(16) 0.448(9) 0.45(11) Uiso 1 1 d . . .
H15A H 0.223(2) 0.175(3) 0.8628(17) 0.048(10) Uiso 1 1 d . . .
H15B H 0.920(4) 0.751(6) 0.528(3) 0.13(3) Uiso 1 1 d . . .
H16A H 0.163(2) -0.020(3) 0.8390(17) 0.037(10) Uiso 1 1 d . . .
H16B H 0.791(3) 0.758(4) 0.560(2) 0.070(16) Uiso 1 1 d . . .
H17A H 0.158(2) -0.309(4) 0.888(2) 0.072(13) Uiso 1 1 d . . .
H17B H 0.723(3) 0.692(4) 0.621(2) 0.095(17) Uiso 1 1 d . . .
H18A H 0.144(3) -0.174(5) 0.969(3) 0.11(2) Uiso 1 1 d . . .
H18B H 0.7951(19) 0.964(3) 0.6735(16) 0.038(9) 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
Mo1 N9A 1.770(3) . ?
Mo1 N3A 2.190(3) . ?
Mo1 N1A 2.198(3) . ?
Mo1 N7A 2.213(3) . ?
Mo1 N5A 2.248(3) . ?
Mo1 C2A 2.309(4) . ?
Mo1 C3A 2.320(3) . ?
Mo2 N9B 1.767(3) . ?
Mo2 N3B 2.183(3) . ?
Mo2 N1B 2.195(3) . ?
Mo2 N7B 2.201(3) . ?
Mo2 N5B 2.245(3) . ?
Mo2 C3B 2.326(4) . ?
Mo2 C2B 2.342(4) . ?
Mo2 C4B 2.590(4) . ?
S1A O4A 1.346(7) . ?
S1A O3A 1.368(5) . ?
S1A O2A 1.419(6) . ?
S1A C20A 1.429(15) . ?
S1B O4B 1.422(3) . ?
S1B O2B 1.427(3) . ?
S1B O3B 1.427(3) . ?
S1B C20B 1.810(6) . ?
F1A C20A 1.371(9) . ?
F2A C20A 1.485(15) . ?
F3A C20A 1.484(14) . ?
F1B C20B 1.315(7) . ?
F2B C20B 1.304(7) . ?
F3B C20B 1.308(7) . ?
O1A N9A 1.191(4) . ?
O1B N9B 1.184(4) . ?
N1A C9A 1.335(4) . ?
N1A N2A 1.369(4) . ?
N2A C7A 1.337(4) . ?
N2A B1A 1.535(5) . ?
N3A C12A 1.331(4) . ?
N3A N4A 1.364(4) . ?
N4A C10A 1.342(4) . ?
N4A B1A 1.544(5) . ?
N5A C15A 1.343(4) . ?
N5A N6A 1.355(4) . ?
N6A C13A 1.340(4) . ?
N6A B1A 1.535(5) . ?
N7A C16A 1.303(5) . ?
N7A C18A 1.379(5) . ?
N8A C16A 1.351(5) . ?
N8A C17A 1.354(7) . ?
N8A C19A 1.448(6) . ?
N1B C9B 1.330(6) . ?
N1B N2B 1.352(5) . ?
N2B C7B 1.360(7) . ?
N2B B1B 1.539(8) . ?
N3B C10B 1.337(5) . ?
N3B N4B 1.365(4) . ?
N4B C12B 1.342(5) . ?
N4B B1B 1.544(6) . ?
N5B C15B 1.340(6) . ?
N5B N6B 1.356(5) . ?
N6B C13B 1.364(7) . ?
N6B B1B 1.520(8) . ?
N7B C18B 1.316(5) . ?
N7B C16B 1.362(5) . ?
N8B C18B 1.334(4) . ?
N8B C17B 1.351(6) . ?
N8B C19B 1.459(5) . ?
C1A C2A 1.514(6) . ?
C1A C6A 1.523(8) . ?
C2A C3A 1.403(5) . ?
C3A C4A 1.351(5) . ?
C4A C5A 1.483(6) . ?
C5A C6A 1.511(8) . ?
C7A C8A 1.370(6) . ?
C8A C9A 1.376(5) . ?
C10A C11A 1.367(6) . ?
C11A C12A 1.372(6) . ?
C13A C14A 1.354(6) . ?
C14A C15A 1.364(5) . ?
C17A C18A 1.336(7) . ?
C1B C2B 1.514(7) . ?
C1B C6B 1.516(8) . ?
C2B C3B 1.407(6) . ?
C3B C4B 1.369(7) . ?
C4B C5B 1.500(6) . ?
C5B C6B 1.482(8) . ?
C7B C8B 1.325(11) . ?
C8B C9B 1.377(8) . ?
C10B C11B 1.368(6) . ?
C11B C12B 1.352(6) . ?
C13B C14B 1.346(11) . ?
C14B C15B 1.375(9) . ?
C16B C17B 1.335(7) . ?
