
###########################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
###########################################################################
#
#  This CIF contains data generated directly from an entry in the Cambridge 
#  Structural Database and will include bibliographic, chemical, crystal, 
#  experimental, refinement, and atomic coordinate data, as available.
#     
#  Copyright  2006  The Cambridge Crystallographic Data Centre
# 
#  This CIF is provided on the understanding that it is used for bona fide 
#  research purposes only.  It may contain copyright material of the CCDC
#  or of third parties, and may not be copied or further disseminated in 
#  any form, whether machine-readable or not, except for the purpose of 
#  generating routine backup copies on your local computer system.
# 
#  For further information about the CCDC, data deposition and data 
#  retrieval see <www.ccdc.cam.ac.uk>. Bona fide researchers may freely 
#  download  Mercury and enCIFer from this site to visualise CIF-encoded 
#  structures and to carry out CIF format checking respectively.
#
###########################################################################

data_CSD_CIF_CXINPR10
_audit_creation_date 1977-04-01
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD CXINPR10
_chemical_formula_sum 'C22 H26 N1 Pr1'
_chemical_formula_moiety
;
C22 H26 N1 Pr1
;
_journal_coden_Cambridge 36
_journal_volume 120
_journal_year 1976
_journal_page_first 361
_journal_name_full 'J.Organomet.Chem. '
loop_
_publ_author_name
"J.H.Burns"
"W.H.Baldwin"
_chemical_name_systematic
;
Tricyclopentadienyl-cyclohexylisonitrile-praseodymium(iii)
;
_cell_volume   2073.622
_exptl_crystal_density_diffrn 1.426
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.064
_refine_ls_wR_factor_gt 0.064
_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 8.298(3)
_cell_length_b 21.66(1)
_cell_length_c 11.943(4)
_cell_angle_alpha 90
_cell_angle_beta 104.98(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
N 0.68
Pr 1.82
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pr1 Pr -0.06611 0.12753 0.18311
N1 N -0.33550 0.11200 -0.12130
C1 C 0.15490 0.13040 0.03790
C2 C 0.18580 0.07710 0.09950
C3 C 0.26120 0.09150 0.21220
C4 C 0.26620 0.15680 0.22260
C5 C 0.20190 0.17700 0.11030
C6 C -0.03350 0.02630 0.33300
C7 C -0.07850 0.00040 0.22620
C8 C -0.23680 0.01590 0.17230
C9 C -0.30010 0.05430 0.24730
C10 C -0.16930 0.05880 0.34700
C11 C -0.07860 0.25370 0.19610
C12 C -0.21840 0.24160 0.12070
C13 C -0.31990 0.21240 0.16730
C14 C -0.25030 0.20740 0.27900
C15 C -0.10380 0.23430 0.30620
C16 C -0.60220 0.13840 -0.24080
C17 C -0.72460 0.13810 -0.36080
C18 C -0.65880 0.12860 -0.44970
C19 C -0.50320 0.09500 -0.44350
C20 C -0.37870 0.09730 -0.32550
C21 C -0.44840 0.10800 -0.23310
C22 C -0.25030 0.11390 -0.03300
#END
