#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:45:23 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178753 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/07/4100758.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_4100758
loop_
_publ_author_name
'James P. Stambuli'
'Christopher D. Incarvito'
'Michael Bühl'
'John F. Hartwig'
_publ_section_title
;
Synthesis, Structure, Theoretical Studies, and Ligand Exchange Reactions of
Monomeric, T-Shaped Arylpalladium(II) Halide Complexes with an Additional,
Weak Agostic Interaction
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1184
_journal_page_last               1194
_journal_paper_doi               10.1021/ja037928m
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C54 H52 Br Fe P Pd'
_chemical_formula_weight         974.09
_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                 116.14(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.380(3)
_cell_length_b                   18.945(4)
_cell_length_c                   17.221(3)
_cell_measurement_temperature    183(2)
_cell_volume                     4504.4(16)
_diffrn_ambient_temperature      183(2)
_exptl_crystal_density_diffrn    1.436
_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               4100758
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
Pd1 Pd 0.19987(2) 0.580745(15) 0.760622(17) 0.03133(9) Uani 1 1 d . . .
Br1 Br 0.11169(3) 0.69036(2) 0.70701(3) 0.04129(12) Uani 1 1 d . . .
Fe1 Fe 0.43872(4) 0.43857(3) 0.71251(3) 0.02447(13) Uani 1 1 d . . .
P1 P 0.24653(7) 0.46711(5) 0.79109(6) 0.0286(2) Uani 1 1 d . . .
C1 C 0.3532(3) 0.43784(17) 0.7814(2) 0.0254(8) Uani 1 1 d . . .
C2 C 0.3780(3) 0.36758(18) 0.7672(2) 0.0288(8) Uani 1 1 d . . .
H2A H 0.3308 0.3294 0.7354 0.035 Uiso 1 1 calc R . .
C3 C 0.4801(3) 0.36123(19) 0.8055(2) 0.0304(8) Uani 1 1 d . . .
H3A H 0.5174 0.3176 0.8071 0.036 Uiso 1 1 calc R . .
C4 C 0.5204(3) 0.42766(18) 0.8433(2) 0.0293(8) Uani 1 1 d . . .
H4A H 0.5909 0.4387 0.8762 0.035 Uiso 1 1 calc R . .
C5 C 0.4431(3) 0.47489(19) 0.8267(2) 0.0287(8) Uani 1 1 d . . .
H5A H 0.4499 0.5254 0.8453 0.034 Uiso 1 1 calc R . .
C6 C 0.3940(2) 0.49925(18) 0.6011(2) 0.0261(8) Uani 1 1 d . . .
C7 C 0.3927(2) 0.42574(18) 0.5792(2) 0.0247(8) Uani 1 1 d . . .
C8 C 0.4888(3) 0.39810(18) 0.6287(2) 0.0277(8) Uani 1 1 d . . .
C9 C 0.5494(3) 0.45454(19) 0.6788(2) 0.0279(8) Uani 1 1 d . . .
C10 C 0.4911(3) 0.51729(18) 0.6628(2) 0.0263(8) Uani 1 1 d . . .
C11 C 0.3147(3) 0.55039(18) 0.5564(2) 0.0279(8) Uani 1 1 d . . .
C12 C 0.2826(3) 0.59789(19) 0.5998(2) 0.0347(9) Uani 1 1 d . . .
H12A H 0.3083 0.5954 0.6610 0.042 Uiso 1 1 calc R . .
C13 C 0.2136(3) 0.6490(2) 0.5552(3) 0.0428(10) Uani 1 1 d . . .
H13A H 0.1925 0.6809 0.5859 0.051 Uiso 1 1 calc R . .
C14 C 0.1764(3) 0.6531(2) 0.4674(3) 0.0415(10) Uani 1 1 d . . .
H14A H 0.1300 0.6885 0.4370 0.050 Uiso 1 1 calc R . .
C15 C 0.2059(3) 0.6058(2) 0.4225(2) 0.0381(10) Uani 1 1 d . . .
H15A H 0.1793 0.6085 0.3612 0.046 Uiso 1 1 calc R . .
C16 C 0.2740(3) 0.55481(19) 0.4667(2) 0.0307(8) Uani 1 1 d . . .
H16A H 0.2934 0.5222 0.4353 0.037 Uiso 1 1 calc R . .
C17 C 0.3111(3) 0.38931(18) 0.5072(2) 0.0277(8) Uani 1 1 d . . .
C18 C 0.3286(3) 0.35267(19) 0.4456(2) 0.0330(9) Uani 1 1 d . . .
H18A H 0.3932 0.3463 0.4535 0.040 Uiso 1 1 calc R . .
C19 C 0.2515(3) 0.3252(2) 0.3720(2) 0.0438(11) Uani 1 1 d . . .
H19A H 0.2641 0.3005 0.3300 0.053 Uiso 1 1 calc R . .
C20 C 0.1583(3) 0.3337(2) 0.3604(2) 0.0437(11) Uani 1 1 d . . .
H20A H 0.1060 0.3153 0.3102 0.052 Uiso 1 1 calc R . .
C21 C 0.1407(3) 0.3693(2) 0.4223(2) 0.0419(10) Uani 1 1 d . . .
H21A H 0.0761 0.3749 0.4150 0.050 Uiso 1 1 calc R . .
C22 C 0.2165(3) 0.3967(2) 0.4945(2) 0.0352(9) Uani 1 1 d . . .
H22A H 0.2035 0.4211 0.5364 0.042 Uiso 1 1 calc R . .
C23 C 0.5191(3) 0.32485(18) 0.6205(2) 0.0272(8) Uani 1 1 d . . .
C24 C 0.5949(3) 0.3149(2) 0.5993(2) 0.0365(9) Uani 1 1 d . . .
H24A H 0.6291 0.3547 0.5935 0.044 Uiso 1 1 calc R . .
C25 C 0.6219(3) 0.2476(2) 0.5861(3) 0.0485(11) Uani 1 1 d . . .
H25A H 0.6737 0.2415 0.5707 0.058 Uiso 1 1 calc R . .
C26 C 0.5732(3) 0.1899(2) 0.5954(3) 0.0530(12) Uani 1 1 d . . .
H26A H 0.5919 0.1438 0.5872 0.064 Uiso 1 1 calc R . .
C27 C 0.4973(3) 0.1985(2) 0.6165(3) 0.0460(11) Uani 1 1 d . . .
H27A H 0.4639 0.1584 0.6228 0.055 Uiso 1 1 calc R . .
C28 C 0.4697(3) 0.26561(19) 0.6286(2) 0.0339(9) Uani 1 1 d . . .
H28A H 0.4168 0.2714 0.6425 0.041 Uiso 1 1 calc R . .
C29 C 0.6566(3) 0.4503(2) 0.7341(2) 0.0304(8) Uani 1 1 d . . .
C30 C 0.7170(3) 0.5023(2) 0.7288(2) 0.0358(9) Uani 1 1 d . . .
H30A H 0.6895 0.5415 0.6916 0.043 Uiso 1 1 calc R . .
C31 C 0.8163(3) 0.4984(3) 0.7765(3) 0.0489(11) Uani 1 1 d . . .
H31A H 0.8562 0.5348 0.7717 0.059 Uiso 1 1 calc R . .
C32 C 0.8578(3) 0.4424(3) 0.8308(3) 0.0564(13) Uani 1 1 d . . .
H32A H 0.9260 0.4398 0.8639 0.068 Uiso 1 1 calc R . .
C33 C 0.7982(3) 0.3890(2) 0.8368(3) 0.0507(11) Uani 1 1 d . . .
H33A H 0.8262 0.3500 0.8743 0.061 Uiso 1 1 calc R . .
C34 C 0.6989(3) 0.3926(2) 0.7886(2) 0.0374(9) Uani 1 1 d . . .
H34A H 0.6591 0.3558 0.7925 0.045 Uiso 1 1 calc R . .
C35 C 0.5245(3) 0.58987(18) 0.6970(2) 0.0288(8) Uani 1 1 d . . .
C36 C 0.5845(3) 0.6017(2) 0.7848(2) 0.0357(9) Uani 1 1 d . . .
H36A H 0.6027 0.5633 0.8242 0.043 Uiso 1 1 calc R . .
C37 C 0.6175(3) 0.6686(2) 0.8144(3) 0.0438(10) Uani 1 1 d . . .
H37A H 0.6584 0.6758 0.8742 0.053 Uiso 1 1 calc R . .
C38 C 0.5917(3) 0.7257(2) 0.7579(3) 0.0492(11) Uani 1 1 d . . .
H38A H 0.6151 0.7717 0.7784 0.059 Uiso 1 1 calc R . .
C39 C 0.5319(3) 0.7145(2) 0.6720(3) 0.0459(11) Uani 1 1 d . . .
H39A H 0.5128 0.7533 0.6331 0.055 Uiso 1 1 calc R . .
C40 C 0.4990(3) 0.64733(19) 0.6413(2) 0.0342(9) Uani 1 1 d . . .
H40A H 0.4585 0.6405 0.5814 0.041 Uiso 1 1 calc R . .
C41 C 0.2681(3) 0.4290(2) 0.8996(2) 0.0363(9) Uani 1 1 d . . .
C42 C 0.3706(3) 0.4504(2) 0.9656(2) 0.0431(10) Uani 1 1 d . . .
H42A H 0.3836 0.4313 1.0226 0.065 Uiso 1 1 calc R . .
H42B H 0.3755 0.5020 0.9689 0.065 Uiso 1 1 calc R . .
H42C H 0.4181 0.4315 0.9474 0.065 Uiso 1 1 calc R . .
C43 C 0.2611(3) 0.3478(2) 0.8972(3) 0.0485(11) Uani 1 1 d . . .
H43A H 0.2727 0.3302 0.9545 0.073 Uiso 1 1 calc R . .
H43B H 0.3099 0.3281 0.8811 0.073 Uiso 1 1 calc R . .
H43C H 0.1964 0.3334 0.8546 0.073 Uiso 1 1 calc R . .
C44 C 0.1958(3) 0.4605(2) 0.9302(3) 0.0487(11) Uani 1 1 d . . .
H44A H 0.2080 0.4403 0.9865 0.073 Uiso 1 1 calc R . .
H44B H 0.1295 0.4494 0.8880 0.073 Uiso 1 1 calc R . .
H44C H 0.2041 0.5118 0.9357 0.073 Uiso 1 1 calc R . .
C45 C 0.1337(3) 0.4303(2) 0.7014(2) 0.0361(9) Uani 1 1 d . . .
C46 C 0.1074(3) 0.4848(2) 0.6272(2) 0.0438(10) Uani 1 1 d . . .
H46A H 0.0487 0.4694 0.5769 0.066 Uiso 1 1 calc R . .
H46B H 0.1610 0.4885 0.6111 0.066 Uiso 1 1 calc R . .
H46C H 0.0960 0.5310 0.6466 0.066 Uiso 1 1 calc R . .
C47 C 0.0495(3) 0.4308(3) 0.7268(3) 0.0606(14) Uani 1 1 d . . .
H47A H -0.0086 0.4111 0.6795 0.091 Uiso 1 1 calc R . .
H47B H 0.0366 0.4794 0.7382 0.091 Uiso 1 1 calc R . .
H47C H 0.0670 0.4022 0.7790 0.091 Uiso 1 1 calc R . .
C48 C 0.1406(3) 0.3564(2) 0.6674(3) 0.0458(11) Uani 1 1 d . . .
H48A H 0.0775 0.3431 0.6211 0.069 Uiso 1 1 calc R . .
H48B H 0.1597 0.3221 0.7147 0.069 Uiso 1 1 calc R . .
H48C H 0.1891 0.3569 0.6449 0.069 Uiso 1 1 calc R . .
C49 C 0.3003(3) 0.62837(18) 0.8622(2) 0.0317(9) Uani 1 1 d . . .
C50 C 0.2802(3) 0.6496(2) 0.9299(2) 0.0426(10) Uani 1 1 d . . .
H50A H 0.2220 0.6351 0.9316 0.051 Uiso 1 1 calc R . .
C51 C 0.3451(4) 0.6919(2) 0.9945(3) 0.0485(11) Uani 1 1 d . . .
H51A H 0.3308 0.7071 1.0402 0.058 Uiso 1 1 calc R . .
C52 C 0.4304(4) 0.7124(2) 0.9935(3) 0.0521(13) Uani 1 1 d . . .
H52A H 0.4753 0.7407 1.0391 0.063 Uiso 1 1 calc R . .
C53 C 0.4507(3) 0.6919(2) 0.9262(3) 0.0455(11) Uani 1 1 d . . .
H53A H 0.5093 0.7065 0.9252 0.055 Uiso 1 1 calc R . .
C54 C 0.3852(3) 0.64981(19) 0.8598(2) 0.0377(9) Uani 1 1 d . . .
H54A H 0.3987 0.6359 0.8132 0.045 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
Pd1 C49 1.969(3) . ?
Pd1 H46C 2.1282 . ?
Pd1 P1 2.2567(10) . ?
Pd1 Br1 2.4292(6) . ?
Fe1 C9 2.049(4) . ?
Fe1 C4 2.049(3) . ?
Fe1 C10 2.053(3) . ?
Fe1 C3 2.054(3) . ?
Fe1 C8 2.060(3) . ?
Fe1 C5 2.056(3) . ?
Fe1 C6 2.077(3) . ?
Fe1 C2 2.084(3) . ?
Fe1 C7 2.098(3) . ?
Fe1 C1 2.125(3) . ?
P1 C1 1.807(4) . ?
P1 C45 1.877(4) . ?
P1 C41 1.891(4) . ?
C1 C2 1.435(5) . ?
C1 C5 1.436(5) . ?
C2 C3 1.415(5) . ?
C3 C4 1.427(5) . ?
C4 C5 1.413(5) . ?
C6 C10 1.442(5) . ?
C6 C7 1.441(5) . ?
C6 C11 1.481(5) . ?
C7 C8 1.441(5) . ?
C7 C17 1.488(5) . ?
C8 C9 1.431(5) . ?
C8 C23 1.490(5) . ?
C9 C10 1.440(5) . ?
C9 C29 1.499(5) . ?
C10 C35 1.494(5) . ?
C11 C16 1.390(5) . ?
C11 C12 1.392(5) . ?
C12 C13 1.390(5) . ?
C13 C14 1.362(5) . ?
C14 C15 1.385(6) . ?
C15 C16 1.381(5) . ?
C17 C22 1.379(5) . ?
C17 C18 1.390(5) . ?
C18 C19 1.399(5) . ?
C19 C20 1.367(6) . ?
C20 C21 1.386(6) . ?
C21 C22 1.377(5) . ?
C23 C24 1.379(5) . ?
C23 C28 1.396(5) . ?
C24 C25 1.391(5) . ?
C25 C26 1.374(6) . ?
C26 C27 1.376(6) . ?
C27 C28 1.385(5) . ?
C29 C30 1.383(5) . ?
C29 C34 1.401(5) . ?
C30 C31 1.382(5) . ?
C31 C32 1.373(6) . ?
C32 C33 1.399(6) . ?
C33 C34 1.381(5) . ?
C35 C40 1.388(5) . ?
C35 C36 1.399(5) . ?
C36 C37 1.376(5) . ?
C37 C38 1.391(6) . ?
C38 C39 1.370(6) . ?
C39 C40 1.385(5) . ?
C41 C42 1.537(6) . ?
C41 C43 1.542(5) . ?
C41 C44 1.545(5) . ?
C45 C48 1.540(5) . ?
C45 C47 1.539(6) . ?
C45 C46 1.551(5) . ?
C49 C50 1.392(5) . ?
C49 C54 1.385(5) . ?
C50 C51 1.377(6) . ?
C51 C52 1.375(6) . ?
C52 C53 1.383(6) . ?
C53 C54 1.395(5) . ?
