data_CSD_CIF_XXXXX
_audit_creation_date 2014-01-22
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD XXXXX
_database_code_depnum_ccdc_archive 'XXXXX'
_chemical_formula_sum 'C38 H46 Fe P2'
_chemical_formula_moiety
;
C38 H46 Fe P2
;
_chemical_formula_weight 620.56
_journal_coeditor_code "XXXXX"
_journal_coden_Cambridge XXX
_journal_volume XX
_journal_year 2014
_journal_page_first XXX
_journal_name_full 'Dalton Trans. '
loop_
_publ_author_name
"D. Lüdeker"
"T.Wiegand"
"G.Brunklaus"
"K.Bussmann"
"G.Kehr"
"G.Erker"
"H.Eckert"
_chemical_name_systematic
;
1,1-[rel-(1S,3S)-1(dicyclohexylphosphino)-3-methyl-1,3-propanediyl]-2-(diphenylphosphino)-rel-(Spl)-ferrocene 
;
_chemical_name_common
;
[3]-P,P ferrocenophane
;
_cell_volume   3233.441
_cell_measurement_temperature 293
_exptl_crystal_colour 'yellow'
_exptl_special_details
;
XXX

;
_exptl_crystal_description 'powder'
_diffrn_ambient_temperature 293
_diffrn_radiation_wavelength 1.540596
#These two values have been output from a single CSD field.
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
_cell_length_a                   17.61353
_cell_length_b                   9.08123
_cell_length_c                   20.29906
_cell_angle_alpha                90.000
_cell_angle_beta                 95.216
_cell_angle_gamma                90.000
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.770
H 0.320
P 1.060
Fe 1.170
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Fe1 Fe 0.7872 0.2054 0.1992
P1 P 0.7820 0.6378 0.3210
P2 P 0.7146 0.5535 0.1531
C1 C 0.8962 0.2384 0.1985
C2 C 0.8784 0.0885 0.2136
C3 C 0.8310 0.0295 0.1602
C4 C 0.8186 0.1389 0.1113
C5 C 0.8586 0.2666 0.1343
C6 C 0.9401 0.3507 0.2416
C7 C 0.8913 0.4878 0.2567
C8 C 0.8238 0.4601 0.2986
C9 C 0.9799 0.2824 0.3047
C10 C 0.7603 0.3670 0.2644
C11 C 0.7384 0.2259 0.2878
C12 C 0.6831 0.1629 0.2418
C13 C 0.6681 0.2642 0.1887
C14 C 0.7146 0.3922 0.2020
C15 C 0.8513 0.7015 0.3975
C16 C 0.8901 0.5829 0.4413
C17 C 0.9275 0.6483 0.5059
C18 C 0.9809 0.7625 0.4940
C19 C 0.9488 0.8836 0.4474
C20 C 0.9053 0.8172 0.3842
C21 C 0.6994 0.5934 0.3639
C22 C 0.7100 0.5416 0.4358
C23 C 0.6340 0.5066 0.4629
C24 C 0.5815 0.6398 0.4568
C25 C 0.5674 0.6877 0.3856
C26 C 0.6422 0.7201 0.3555
C27 C 0.6328 0.6577 0.1666
C28 C 0.6161 0.8035 0.1465
C29 C 0.5491 0.8702 0.1613
C30 C 0.4977 0.7935 0.1961
C31 C 0.5128 0.6511 0.2161
C32 C 0.5803 0.5820 0.2010
C33 C 0.6903 0.4763 0.0670
C34 C 0.7451 0.4703 0.0215
C35 C 0.7273 0.4176 -0.0425
C36 C 0.6544 0.3727 -0.0621
C37 C 0.5987 0.3797 -0.0190
C38 C 0.6168 0.4311 0.0451
H1 H 0.898183 0.0300043 0.258761
H2 H 0.807945 -0.0818188 0.157345
H3 H 0.784323 0.127281 0.0641688
H4 H 0.86048 0.370075 0.107383
H5 H 0.984879 0.390958 0.212628
H6 H 0.86838 0.534356 0.209593
H7 H 0.929027 0.567505 0.282996
H8 H 0.847674 0.39924 0.34185
H9 H 1.01987 0.198323 0.291414
H10 H 1.01061 0.367727 0.333894
H11 H 0.93747 0.232667 0.333584
H12 H 0.761035 0.175097 0.334071
H13 H 0.656477 0.0555146 0.246094
H14 H 0.628028 0.247295 0.145266
H15 H 0.808915 0.7495 0.426952
H16 H 0.933685 0.52966 0.414866
H17 H 0.847788 0.501766 0.452922
H18 H 0.957371 0.561044 0.534487
H19 H 0.883246 0.694111 0.533965
H20 H 1.02917 0.712393 0.472591
H21 H 1.00028 0.812813 0.541257
H22 H 0.995557 0.951432 0.433067
H23 H 0.909741 0.951381 0.472945
H24 H 0.87407 0.905505 0.357464
H25 H 0.946971 0.771173 0.353465
H26 H 0.678552 0.492561 0.339486
H27 H 0.73852 0.628087 0.465865
H28 H 0.745193 0.44281 0.438619
H29 H 0.64423 0.475841 0.514801
H30 H 0.606902 0.415308 0.435038
H31 H 0.607833 0.730004 0.485929
H32 H 0.527332 0.611325 0.475438
H33 H 0.53253 0.786914 0.383162
H34 H 0.537283 0.600305 0.357298
H35 H 0.62947 0.741403 0.30286
H36 H 0.66801 0.817586 0.379414
H37 H 0.656263 0.864228 0.119081
H38 H 0.536756 0.983016 0.145594
H39 H 0.445032 0.846381 0.207666
H40 H 0.472297 0.5918 0.243717
H41 H 0.591628 0.468571 0.216289
H42 H 0.802902 0.507555 0.0363353
H43 H 0.771197 0.412075 -0.0768945
H44 H 0.640575 0.331269 -0.112097
H45 H 0.540703 0.345215 -0.0349105
H46 H 0.57234 0.436079 0.0789716

#END