#------------------------------------------------------------------------------
#$Date: 2018-08-16 20:05:07 +0300 (Thu, 16 Aug 2018) $
#$Revision: 209819 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/09/4060918.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_4060918
loop_
_publ_author_name
'Yeo, Wee-Chuan'
'Vittal, Jagadese J.'
'Koh, Lip Lin'
'Tan, Geok Kheng'
'Leung, Pak-Hing'
_publ_section_title
;
 Functionalization of Metal-Protected Chiral Phosphines via Simple Organic
 Transformations
;
_journal_coden_ASTM              ORGND7
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1259
_journal_page_last               1269
_journal_paper_doi               10.1021/om0509645
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C44 H44 B F4 N O3 P2 Pt'
_chemical_formula_weight         978.64
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6888(7)
_cell_length_b                   15.9987(10)
_cell_length_c                   21.0154(13)
_cell_measurement_temperature    223(2)
_cell_volume                     3930.0(4)
_diffrn_ambient_temperature      223(2)
_exptl_crystal_density_diffrn    1.654
_cod_duplicate_entry             4074873
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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               4060918
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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
Pt1 Pt 0.717057(16) 0.476342(13) 0.483910(10) 0.02839(7) Uani 1 1 d . . .
P1 P 0.88349(12) 0.44849(10) 0.54205(8) 0.0312(3) Uani 1 1 d . . .
P2 P 0.83217(12) 0.48544(10) 0.39954(7) 0.0305(3) Uani 1 1 d . . .
C1 C 0.5702(4) 0.5158(4) 0.4376(3) 0.0305(12) Uani 1 1 d . . .
C2 C 0.5453(5) 0.5177(5) 0.3712(3) 0.0396(14) Uani 1 1 d . . .
H2 H 0.6007 0.4992 0.3419 0.048 Uiso 1 1 calc R . .
C3 C 0.4428(5) 0.5458(4) 0.3496(3) 0.0431(16) Uani 1 1 d . . .
H3 H 0.4273 0.5428 0.3057 0.052 Uiso 1 1 calc R . .
C4 C 0.3586(5) 0.5793(4) 0.3904(3) 0.0369(13) Uani 1 1 d . . .
C5 C 0.2543(5) 0.6154(4) 0.3684(3) 0.0459(17) Uani 1 1 d . . .
H5 H 0.2380 0.6150 0.3246 0.055 Uiso 1 1 calc R . .
C6 C 0.1790(6) 0.6500(5) 0.4087(4) 0.0484(17) Uani 1 1 d . . .
H6 H 0.1117 0.6745 0.3929 0.058 Uiso 1 1 calc R . .
C7 C 0.1999(5) 0.6498(4) 0.4740(4) 0.0483(17) Uani 1 1 d . . .
H7 H 0.1467 0.6741 0.5021 0.058 Uiso 1 1 calc R . .
C8 C 0.2991(5) 0.6138(4) 0.4977(3) 0.0410(15) Uani 1 1 d . . .
H8 H 0.3117 0.6127 0.5419 0.049 Uiso 1 1 calc R . .
C9 C 0.3809(5) 0.5791(4) 0.4564(3) 0.0343(12) Uani 1 1 d . . .
C10 C 0.4875(4) 0.5450(3) 0.4784(3) 0.0318(12) Uani 1 1 d . . .
C11 C 0.5129(5) 0.5395(4) 0.5486(3) 0.0385(15) Uani 1 1 d . . .
H11 H 0.4408 0.5284 0.5718 0.046 Uiso 1 1 calc R . .
N12 N 0.5920(4) 0.4667(4) 0.5574(2) 0.0400(13) Uani 1 1 d . . .
C13 C 0.5642(6) 0.6222(5) 0.5726(4) 0.0502(18) Uani 1 1 d . . .
H13A H 0.5689 0.6212 0.6186 0.075 Uiso 1 1 calc R . .
H13B H 0.5159 0.6683 0.5593 0.075 Uiso 1 1 calc R . .
H13C H 0.6403 0.6294 0.5549 0.075 Uiso 1 1 calc R . .
C14 C 0.6323(6) 0.4633(6) 0.6246(3) 0.062(2) Uani 1 1 d . . .
H14A H 0.6791 0.5120 0.6336 0.093 Uiso 1 1 calc R . .
H14B H 0.6772 0.4131 0.6311 0.093 Uiso 1 1 calc R . .
H14C H 0.5669 0.4627 0.6530 0.093 Uiso 1 1 calc R . .
C15 C 0.5253(6) 0.3872(5) 0.5465(4) 0.058(2) Uani 1 1 d . . .
H15A H 0.5773 0.3400 0.5464 0.087 Uiso 1 1 calc R . .
H15B H 0.4862 0.3904 0.5059 0.087 Uiso 1 1 calc R . .
H15C H 0.4694 0.3803 0.5803 0.087 Uiso 1 1 calc R . .
C16 C 0.9984(4) 0.4216(3) 0.4846(3) 0.0339(12) Uani 1 1 d . . .
C17 C 0.9856(5) 0.4716(4) 0.4223(3) 0.0354(12) Uani 1 1 d . . .
H17 H 1.0221 0.5270 0.4273 0.043 Uiso 1 1 calc R . .
C18 C 1.0566(6) 0.4179(5) 0.3751(4) 0.0487(17) Uani 1 1 d . . .
H18A H 1.0108 0.4008 0.3382 0.058 Uiso 1 1 calc R . .
H18B H 1.1249 0.4477 0.3604 0.058 Uiso 1 1 calc R . .
C19 C 1.0878(7) 0.3429(5) 0.4172(4) 0.058(2) Uani 1 1 d . . .
H19 H 1.1009 0.2909 0.3927 0.070 Uiso 1 1 calc R . .
C20 C 1.1837(6) 0.3637(6) 0.4608(5) 0.069(3) Uani 1 1 d . . .
H20 H 1.2472 0.3908 0.4374 0.082 Uiso 1 1 calc R . .
C21 C 1.1242(5) 0.4270(5) 0.5074(4) 0.0490(17) Uani 1 1 d . . .
H21 H 1.1549 0.4841 0.5015 0.059 Uiso 1 1 calc R . .
O22 O 0.9908(4) 0.3369(3) 0.4611(2) 0.0498(12) Uani 1 1 d . . .
O23 O 1.2226(8) 0.2940(6) 0.4949(4) 0.109(3) Uani 1 1 d . . .
H23 H 1.198(8) 0.282(6) 0.528(4) 0.07(3) Uiso 1 1 d . . .
O24 O 1.1366(4) 0.4008(4) 0.5710(3) 0.0578(14) Uani 1 1 d . . .
H24 H 1.179(6) 0.433(5) 0.603(4) 0.06(2) Uiso 1 1 d . . .
C25 C 0.9333(5) 0.5483(4) 0.5749(3) 0.0369(14) Uani 1 1 d . . .
C26 C 0.8910(5) 0.6213(4) 0.5499(3) 0.0387(14) Uani 1 1 d . . .
H26 H 0.8381 0.6190 0.5163 0.046 Uiso 1 1 calc R . .
C27 C 0.9246(6) 0.6979(4) 0.5731(4) 0.0489(17) Uani 1 1 d . . .
H27 H 0.8940 0.7470 0.5554 0.059 Uiso 1 1 calc R . .
C28 C 1.0016(6) 0.7034(5) 0.6215(4) 0.057(2) Uani 1 1 d . . .
H28 H 1.0241 0.7559 0.6372 0.068 Uiso 1 1 calc R . .
C29 C 1.0461(7) 0.6316(5) 0.6469(4) 0.060(2) Uani 1 1 d . . .
H29 H 1.0991 0.6349 0.6805 0.071 Uiso 1 1 calc R . .
C30 C 1.0140(6) 0.5543(5) 0.6237(4) 0.0511(18) Uani 1 1 d . . .
H30 H 1.0465 0.5055 0.6409 0.061 Uiso 1 1 calc R . .
C31 C 0.8908(5) 0.3707(4) 0.6053(3) 0.0407(15) Uani 1 1 d . . .
C32 C 0.8819(6) 0.3937(6) 0.6695(4) 0.057(2) Uani 1 1 d . . .
H32 H 0.8763 0.4504 0.6808 0.068 Uiso 1 1 calc R . .
C33 C 0.8813(8) 0.3327(7) 0.7160(4) 0.072(2) Uani 1 1 d . . .
H33 H 0.8737 0.3475 0.7590 0.086 Uiso 1 1 calc R . .
C34 C 0.8916(10) 0.2524(7) 0.6993(4) 0.092(4) Uani 1 1 d . . .
H34 H 0.8909 0.2116 0.7315 0.111 Uiso 1 1 calc R . .
C35 C 0.9031(9) 0.2268(6) 0.6373(5) 0.086(3) Uani 1 1 d . . .
H35 H 0.9122 0.1699 0.6274 0.103 Uiso 1 1 calc R . .
C36 C 0.9010(6) 0.2872(5) 0.5891(4) 0.0556(19) Uani 1 1 d . . .
H36 H 0.9065 0.2712 0.5462 0.067 Uiso 1 1 calc R . .
C37 C 0.8417(5) 0.5854(4) 0.3583(3) 0.0333(12) Uani 1 1 d . . .
C38 C 0.7822(6) 0.6537(4) 0.3801(3) 0.0403(13) Uani 1 1 d . . .
H38 H 0.7274 0.6475 0.4124 0.048 Uiso 1 1 calc R . .
C39 C 0.8037(6) 0.7330(4) 0.3537(3) 0.0464(17) Uani 1 1 d . . .
H39 H 0.7647 0.7800 0.3696 0.056 Uiso 1 1 calc R . .
C40 C 0.8804(7) 0.7424(5) 0.3055(4) 0.056(2) Uani 1 1 d . . .
H40 H 0.8928 0.7954 0.2875 0.067 Uiso 1 1 calc R . .
C41 C 0.9404(6) 0.6735(5) 0.2829(4) 0.0519(18) Uani 1 1 d . . .
H41 H 0.9930 0.6797 0.2494 0.062 Uiso 1 1 calc R . .
C42 C 0.9224(6) 0.5955(4) 0.3101(3) 0.0426(15) Uani 1 1 d . . .
H42 H 0.9648 0.5492 0.2960 0.051 Uiso 1 1 calc R . .
C43 C 0.7943(6) 0.4065(4) 0.3411(3) 0.0399(14) Uani 1 1 d . . .
C44 C 0.7785(7) 0.4236(4) 0.2774(3) 0.0509(16) Uani 1 1 d . . .
H44 H 0.7918 0.4776 0.2614 0.061 Uiso 1 1 calc R . .
C45 C 0.7423(8) 0.3595(5) 0.2370(3) 0.070(2) Uani 1 1 d . . .
H45 H 0.7330 0.3705 0.1933 0.084 Uiso 1 1 calc R . .
C46 C 0.7206(10) 0.2828(5) 0.2591(4) 0.077(2) Uani 1 1 d . . .
H46 H 0.6954 0.2407 0.2312 0.092 Uiso 1 1 calc R . .
C47 C 0.7350(11) 0.2657(5) 0.3221(5) 0.085(3) Uani 1 1 d . . .
H47 H 0.7196 0.2117 0.3377 0.102 Uiso 1 1 calc R . .
C48 C 0.7716(9) 0.3267(4) 0.3628(4) 0.065(2) Uani 1 1 d . . .
H48 H 0.7816 0.3142 0.4062 0.078 Uiso 1 1 calc R . .
B1 B 0.6940(6) 0.0008(5) 0.8003(4) 0.064(3) Uani 1 1 d D . .
F1 F 0.6647(8) -0.0786(5) 0.7885(5) 0.0900(14) Uiso 0.60 1 d PD A 1
F2 F 0.7695(7) 0.0334(6) 0.7577(4) 0.0900(14) Uiso 0.60 1 d PD A 1
F3 F 0.5883(7) 0.0445(6) 0.7884(4) 0.0900(14) Uiso 0.60 1 d PD A 1
F4 F 0.7212(9) 0.0270(6) 0.8596(4) 0.0900(14) Uiso 0.60 1 d PD A 1
F1A F 0.7958(10) -0.0537(8) 0.7834(7) 0.099(2) Uiso 0.40 1 d PD A 2
F2A F 0.7346(12) 0.0687(7) 0.7662(7) 0.099(2) Uiso 0.40 1 d PD A 2
F3A F 0.6046(10) -0.0369(9) 0.7778(7) 0.099(2) Uiso 0.40 1 d PD A 2
F4A F 0.7133(14) -0.0075(9) 0.8643(5) 0.099(2) Uiso 0.40 1 d PD A 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
Pt1 C1 2.072(5) . ?
Pt1 N12 2.133(5) . ?
Pt1 P2 2.2306(14) . ?
Pt1 P1 2.3401(15) . ?
P1 C31 1.823(7) . ?
P1 C25 1.834(6) . ?
P1 C16 1.857(6) . ?
P2 C43 1.817(6) . ?
P2 C37 1.822(6) . ?
P2 C17 1.870(6) . ?
C1 C10 1.374(8) . ?
C1 C2 1.426(8) . ?
C2 C3 1.358(9) . ?
C3 C4 1.411(9) . ?
C4 C9 1.412(9) . ?
C4 C5 1.426(9) . ?
C5 C6 1.342(10) . ?
C6 C7 1.394(11) . ?
C7 C8 1.386(8) . ?
C8 C9 1.405(8) . ?
C9 C10 1.436(8) . ?
C10 C11 1.508(8) . ?
C11 N12 1.497(8) . ?
C11 C13 1.538(10) . ?
N12 C14 1.490(8) . ?
N12 C15 1.509(10) . ?
C16 O22 1.446(7) . ?
C16 C17 1.540(9) . ?
C16 C21 1.549(8) . ?
C17 C18 1.553(9) . ?
C18 C19 1.536(10) . ?
C19 O22 1.464(8) . ?
C19 C20 1.485(12) . ?
C20 O23 1.402(10) . ?
C20 C21 1.571(11) . ?
C21 O24 1.409(9) . ?
C25 C26 1.373(9) . ?
C25 C30 1.398(9) . ?
C26 C27 1.376(9) . ?
C27 C28 1.360(10) . ?
C28 C29 1.370(11) . ?
C29 C30 1.381(11) . ?
C31 C36 1.384(10) . ?
C31 C32 1.401(10) . ?
C32 C33 1.382(11) . ?
C33 C34 1.337(15) . ?
C34 C35 1.372(15) . ?
C35 C36 1.400(11) . ?
C37 C38 1.373(9) . ?
C37 C42 1.394(8) . ?
C38 C39 1.406(9) . ?
C39 C40 1.362(10) . ?
C40 C41 1.390(11) . ?
C41 C42 1.389(9) . ?
C43 C44 1.378(9) . ?
C43 C48 1.383(10) . ?
C44 C45 1.398(10) . ?
C45 C46 1.337(12) . ?
C46 C47 1.363(12) . ?
C47 C48 1.366(11) . ?
B1 F3A 1.297(11) . ?
B1 F1 1.340(10) . ?
B1 F4 1.351(10) . ?
B1 F2 1.361(10) . ?
B1 F4A 1.369(11) . ?
B1 F2A 1.385(11) . ?
B1 F3 1.441(10) . ?
B1 F1A 1.518(11) . ?
