#------------------------------------------------------------------------------
#$Date: 2018-08-18 23:30:02 +0300 (Sat, 18 Aug 2018) $
#$Revision: 209916 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/10/4061024.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_4061024
loop_
_publ_author_name
'Braunschweig, Holger'
'Radacki, Krzysztof'
'Rais, Daniela'
'Seeler, Fabian'
_publ_section_title
;
 Preparation and Structural Characterization of Transition Metal Complexes
 Featuring the Ferrocenyl(bromo)boryl Ligand
;
_journal_coden_ASTM              ORGND7
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              5545
_journal_page_last               5549
_journal_paper_doi               10.1021/om049395b
_journal_volume                  23
_journal_year                    2004
_chemical_formula_moiety         ((C6H11)3P)2PtBr2B(C5H4)Fe(C5H5)
_chemical_formula_sum            'C46 H75 B Br2 Fe P2 Pt'
_chemical_formula_weight         1111.57
_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                 91.7350(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2527(7)
_cell_length_b                   23.6332(15)
_cell_length_c                   19.2560(12)
_cell_measurement_temperature    173(2)
_cell_volume                     4663.7(5)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.583
_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               4061024
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
Pt1 Pt 0.537120(11) 0.234529(4) 0.799369(6) 0.01963(4) Uani 1 1 d . . .
Br1 Br 0.56387(3) 0.213953(14) 0.667179(15) 0.03107(8) Uani 1 1 d . . .
Fe1 Fe 0.27257(4) 0.334214(18) 0.96982(2) 0.02471(10) Uani 1 1 d . . .
P1 P 0.48121(7) 0.13920(3) 0.81472(4) 0.02044(16) Uani 1 1 d . . .
B1 B 0.4925(4) 0.25048(15) 0.89753(18) 0.0233(7) Uani 1 1 d . . .
P2 P 0.62747(8) 0.32335(3) 0.77761(4) 0.02153(16) Uani 1 1 d . . .
Br2 Br 0.61985(3) 0.238955(15) 0.976897(17) 0.03337(8) Uani 1 1 d . . .
C11 C 0.3874(3) 0.11153(13) 0.73836(15) 0.0236(6) Uani 1 1 d . . .
H11A H 0.4473 0.1164 0.6988 0.028 Uiso 1 1 calc R . .
C12 C 0.3544(3) 0.04837(13) 0.73789(17) 0.0301(7) Uani 1 1 d . . .
H12A H 0.4335 0.0261 0.7505 0.036 Uiso 1 1 calc R . .
H12B H 0.2876 0.0404 0.7726 0.036 Uiso 1 1 calc R . .
C13 C 0.3031(4) 0.03102(16) 0.66562(18) 0.0408(9) Uani 1 1 d . . .
H13A H 0.3730 0.0359 0.6318 0.049 Uiso 1 1 calc R . .
H13B H 0.2785 -0.0095 0.6661 0.049 Uiso 1 1 calc R . .
C14 C 0.1857(4) 0.06606(18) 0.6429(2) 0.0454(10) Uani 1 1 d . . .
H14A H 0.1123 0.0577 0.6735 0.055 Uiso 1 1 calc R . .
H14B H 0.1586 0.0555 0.5948 0.055 Uiso 1 1 calc R . .
C15 C 0.2156(4) 0.12895(17) 0.64578(18) 0.0414(9) Uani 1 1 d . . .
H15A H 0.1353 0.1505 0.6336 0.050 Uiso 1 1 calc R . .
H15B H 0.2815 0.1381 0.6110 0.050 Uiso 1 1 calc R . .
C16 C 0.2668(3) 0.14719(14) 0.71774(16) 0.0293(7) Uani 1 1 d . . .
H16A H 0.1982 0.1418 0.7522 0.035 Uiso 1 1 calc R . .
H16B H 0.2905 0.1878 0.7171 0.035 Uiso 1 1 calc R . .
C21 C 0.3975(3) 0.11676(13) 0.89503(15) 0.0232(6) Uani 1 1 d . . .
H21A H 0.4370 0.1396 0.9340 0.028 Uiso 1 1 calc R . .
C22 C 0.4155(3) 0.05411(13) 0.91555(17) 0.0282(7) Uani 1 1 d . . .
H22A H 0.3784 0.0297 0.8781 0.034 Uiso 1 1 calc R . .
H22B H 0.5098 0.0455 0.9209 0.034 Uiso 1 1 calc R . .
C23 C 0.3484(3) 0.04092(15) 0.98355(17) 0.0329(8) Uani 1 1 d . . .
H23A H 0.3564 -0.0001 0.9935 0.040 Uiso 1 1 calc R . .
H23B H 0.3934 0.0617 1.0220 0.040 Uiso 1 1 calc R . .
C24 C 0.2056(4) 0.05705(15) 0.98111(19) 0.0367(8) Uani 1 1 d . . .
H24A H 0.1680 0.0504 1.0272 0.044 Uiso 1 1 calc R . .
H24B H 0.1579 0.0331 0.9467 0.044 Uiso 1 1 calc R . .
C25 C 0.1896(3) 0.11868(14) 0.96136(18) 0.0326(8) Uani 1 1 d . . .
H25A H 0.2311 0.1427 0.9979 0.039 Uiso 1 1 calc R . .
H25B H 0.0956 0.1282 0.9583 0.039 Uiso 1 1 calc R . .
C26 C 0.2512(3) 0.13103(13) 0.89202(16) 0.0255(7) Uani 1 1 d . . .
H26A H 0.2394 0.1715 0.8803 0.031 Uiso 1 1 calc R . .
H26B H 0.2070 0.1083 0.8551 0.031 Uiso 1 1 calc R . .
C31 C 0.6326(3) 0.09561(13) 0.81760(16) 0.0242(6) Uani 1 1 d . . .
H31A H 0.6058 0.0555 0.8259 0.029 Uiso 1 1 calc R . .
C32 C 0.7218(3) 0.11345(15) 0.87947(17) 0.0317(7) Uani 1 1 d . . .
H32A H 0.7511 0.1530 0.8729 0.038 Uiso 1 1 calc R . .
H32B H 0.6726 0.1117 0.9228 0.038 Uiso 1 1 calc R . .
C33 C 0.8407(3) 0.07433(18) 0.8856(2) 0.0430(9) Uani 1 1 d . . .
H33A H 0.8978 0.0866 0.9251 0.052 Uiso 1 1 calc R . .
H33B H 0.8115 0.0352 0.8948 0.052 Uiso 1 1 calc R . .
C34 C 0.9172(4) 0.07552(18) 0.8191(2) 0.0441(9) Uani 1 1 d . . .
H34A H 0.9514 0.1141 0.8114 0.053 Uiso 1 1 calc R . .
H34B H 0.9923 0.0493 0.8234 0.053 Uiso 1 1 calc R . .
C35 C 0.8294(3) 0.05816(16) 0.7580(2) 0.0394(9) Uani 1 1 d . . .
H35A H 0.8010 0.0185 0.7643 0.047 Uiso 1 1 calc R . .
H35B H 0.8791 0.0601 0.7148 0.047 Uiso 1 1 calc R . .
C36 C 0.7094(3) 0.09628(15) 0.75083(17) 0.0317(7) Uani 1 1 d . . .
H36A H 0.6528 0.0830 0.7116 0.038 Uiso 1 1 calc R . .
H36B H 0.7372 0.1355 0.7407 0.038 Uiso 1 1 calc R . .
C41 C 0.3539(3) 0.26432(12) 0.92249(16) 0.0254(7) Uani 1 1 d . . .
C42 C 0.3012(3) 0.25148(13) 0.98906(17) 0.0279(7) Uani 1 1 d . . .
H42A H 0.3498 0.2373 1.0281 0.033 Uiso 1 1 calc R . .
C43 C 0.1670(4) 0.26310(13) 0.98748(18) 0.0320(8) Uani 1 1 d . . .
H43A H 0.1094 0.2574 1.0246 0.038 Uiso 1 1 calc R . .
C44 C 0.1327(3) 0.28472(15) 0.92096(18) 0.0322(7) Uani 1 1 d . . .
H44A H 0.0481 0.2965 0.9056 0.039 Uiso 1 1 calc R . .
C45 C 0.2462(3) 0.28574(14) 0.88131(17) 0.0272(7) Uani 1 1 d . . .
H45A H 0.2505 0.2986 0.8347 0.033 Uiso 1 1 calc R . .
C51 C 0.2105(4) 0.41643(14) 0.96947(19) 0.0350(8) Uani 1 1 d . . .
H51A H 0.1417 0.4315 0.9410 0.042 Uiso 1 1 calc R . .
C52 C 0.1980(4) 0.39235(14) 1.03597(19) 0.0385(9) Uani 1 1 d . . .
H52A H 0.1190 0.3887 1.0602 0.046 Uiso 1 1 calc R . .
C53 C 0.3217(4) 0.37462(14) 1.06037(18) 0.0375(8) Uani 1 1 d . . .
H53A H 0.3409 0.3568 1.1037 0.045 Uiso 1 1 calc R . .
C54 C 0.4123(4) 0.38792(14) 1.00927(19) 0.0355(8) Uani 1 1 d . . .
H54A H 0.5035 0.3807 1.0121 0.043 Uiso 1 1 calc R . .
C55 C 0.3437(3) 0.41400(14) 0.95284(18) 0.0326(8) Uani 1 1 d . . .
H55A H 0.3806 0.4274 0.9113 0.039 Uiso 1 1 calc R . .
C61 C 0.6654(3) 0.36708(13) 0.85654(16) 0.0254(7) Uani 1 1 d . . .
H61A H 0.5952 0.3589 0.8900 0.031 Uiso 1 1 calc R . .
C62 C 0.6682(4) 0.43157(14) 0.84731(18) 0.0327(8) Uani 1 1 d . . .
H62A H 0.7348 0.4416 0.8132 0.039 Uiso 1 1 calc R . .
H62B H 0.5823 0.4446 0.8286 0.039 Uiso 1 1 calc R . .
C63 C 0.6996(4) 0.46180(15) 0.9162(2) 0.0399(9) Uani 1 1 d . . .
H63A H 0.7068 0.5030 0.9076 0.048 Uiso 1 1 calc R . .
H63B H 0.6268 0.4558 0.9481 0.048 Uiso 1 1 calc R . .
C64 C 0.8247(4) 0.44094(17) 0.9507(2) 0.0461(10) Uani 1 1 d . . .
H64A H 0.8381 0.4598 0.9963 0.055 Uiso 1 1 calc R . .
H64B H 0.8993 0.4507 0.9215 0.055 Uiso 1 1 calc R . .
C66 C 0.7945(3) 0.34691(14) 0.89183(16) 0.0291(7) Uani 1 1 d . . .
H66A H 0.7904 0.3056 0.8998 0.035 Uiso 1 1 calc R . .
H66B H 0.8677 0.3545 0.8608 0.035 Uiso 1 1 calc R . .
C65 C 0.8193(4) 0.37712(16) 0.96097(18) 0.0380(8) Uani 1 1 d . . .
H65A H 0.7487 0.3677 0.9930 0.046 Uiso 1 1 calc R . .
H65B H 0.9028 0.3638 0.9823 0.046 Uiso 1 1 calc R . .
C71 C 0.7779(3) 0.31406(13) 0.72817(16) 0.0242(6) Uani 1 1 d . . .
H71A H 0.7454 0.2999 0.6818 0.029 Uiso 1 1 calc R . .
C72 C 0.8563(3) 0.36707(14) 0.71062(17) 0.0295(7) Uani 1 1 d . . .
H72A H 0.9009 0.3819 0.7532 0.035 Uiso 1 1 calc R . .
H72B H 0.7968 0.3968 0.6920 0.035 Uiso 1 1 calc R . .
C73 C 0.9577(3) 0.35226(16) 0.65641(18) 0.0368(8) Uani 1 1 d . . .
H73A H 0.9122 0.3414 0.6123 0.044 Uiso 1 1 calc R . .
H73B H 1.0117 0.3860 0.6473 0.044 Uiso 1 1 calc R . .
C74 C 1.0460(4) 0.30367(17) 0.6810(2) 0.0417(9) Uani 1 1 d . . .
H74A H 1.1054 0.2934 0.6434 0.050 Uiso 1 1 calc R . .
H74B H 1.1001 0.3163 0.7215 0.050 Uiso 1 1 calc R . .
C75 C 0.9678(4) 0.25185(17) 0.70108(19) 0.0376(8) Uani 1 1 d . . .
H75A H 1.0278 0.2224 0.7199 0.045 Uiso 1 1 calc R . .
H75B H 0.9223 0.2363 0.6592 0.045 Uiso 1 1 calc R . .
C76 C 0.8678(3) 0.26645(14) 0.75527(18) 0.0294(7) Uani 1 1 d . . .
H76A H 0.9133 0.2787 0.7988 0.035 Uiso 1 1 calc R . .
H76B H 0.8151 0.2325 0.7656 0.035 Uiso 1 1 calc R . .
C81 C 0.5271(3) 0.37149(13) 0.72131(16) 0.0239(6) Uani 1 1 d . . .
H81A H 0.5636 0.4104 0.7284 0.029 Uiso 1 1 calc R . .
C82 C 0.5239(3) 0.36058(15) 0.64272(16) 0.0300(7) Uani 1 1 d . . .
H82A H 0.6140 0.3611 0.6255 0.036 Uiso 1 1 calc R . .
H82B H 0.4860 0.3228 0.6330 0.036 Uiso 1 1 calc R . .
C83 C 0.4427(3) 0.40564(16) 0.60516(18) 0.0367(8) Uani 1 1 d . . .
H83A H 0.4849 0.4430 0.6122 0.044 Uiso 1 1 calc R . .
H83B H 0.4400 0.3974 0.5547 0.044 Uiso 1 1 calc R . .
C84 C 0.3042(3) 0.40824(17) 0.63090(19) 0.0386(9) Uani 1 1 d . . .
H84A H 0.2564 0.4395 0.6073 0.046 Uiso 1 1 calc R . .
H84B H 0.2583 0.3724 0.6194 0.046 Uiso 1 1 calc R . .
C85 C 0.3054(4) 0.41753(15) 0.70894(19) 0.0368(8) Uani 1 1 d . . .
H85A H 0.2149 0.4162 0.7253 0.044 Uiso 1 1 calc R . .
H85B H 0.3412 0.4555 0.7197 0.044 Uiso 1 1 calc R . .
C86 C 0.3874(3) 0.37286(14) 0.74739(17) 0.0281(7) Uani 1 1 d . . .
H86A H 0.3466 0.3352 0.7405 0.034 Uiso 1 1 calc R . .
H86B H 0.3896 0.3813 0.7978 0.034 Uiso 1 1 calc R . .
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
Pt1 B1 1.994(3) . ?
Pt1 P2 2.3374(8) . ?
Pt1 P1 2.3457(8) . ?
Pt1 Br1 2.6141(3) . ?
P1 C11 1.852(3) . ?
P1 C31 1.863(3) . ?
P1 C21 1.868(3) . ?
B1 C41 1.549(5) . ?
B1 Br2 1.999(4) . ?
P2 C71 1.850(3) . ?
P2 C81 1.860(3) . ?
P2 C61 1.869(3) . ?
C11 C12 1.531(4) . ?
C11 C16 1.538(4) . ?
C11 H11A 1.0000 . ?
C12 C13 1.529(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.514(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.518(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.529(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C21 C26 1.537(4) . ?
C21 C22 1.542(4) . ?
C21 H21A 1.0000 . ?
C22 C23 1.530(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.512(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.513(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.523(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C31 C36 1.528(4) . ?
C31 C32 1.539(4) . ?
C31 H31A 1.0000 . ?
C32 C33 1.531(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.522(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.517(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.527(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C41 C45 1.432(5) . ?
C41 C42 1.438(4) . ?
C42 C43 1.402(5) . ?
C42 H42A 0.9500 . ?
C43 C44 1.414(5) . ?
C43 H43A 0.9500 . ?
C44 C45 1.411(5) . ?
C44 H44A 0.9500 . ?
C45 H45A 0.9500 . ?
C51 C52 1.411(5) . ?
C51 C55 1.414(5) . ?
C51 H51A 0.9500 . ?
C52 C53 1.403(5) . ?
C52 H52A 0.9500 . ?
C53 C54 1.409(5) . ?
C53 H53A 0.9500 . ?
C54 C55 1.418(5) . ?
C54 H54A 0.9500 . ?
C55 H55A 0.9500 . ?
C61 C62 1.535(4) . ?
C61 C66 1.545(4) . ?
C61 H61A 1.0000 . ?
C62 C63 1.533(5) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.510(5) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.523(5) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C66 C65 1.525(4) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C71 C72 1.532(4) . ?
C71 C76 1.536(4) . ?
C71 H71A 1.0000 . ?
C72 C73 1.536(5) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.528(5) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.521(5) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.524(5) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C81 C86 1.532(4) . ?
C81 C82 1.535(4) . ?
C81 H81A 1.0000 . ?
C82 C83 1.521(4) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.520(5) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 C85 1.518(5) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C86 1.527(4) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
