
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_CSD_CIF_ADAMAN01
_audit_creation_date 1971-12-31
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD ADAMAN01
_chemical_formula_sum 'C10 H16'
_chemical_formula_moiety
;
C10 H16
;
_journal_coeditor_code "IUCr A04621"
_journal_coden_Cambridge 1
_journal_volume 18
_journal_year 1965
_journal_page_first 764
_journal_name_full 'Acta Crystallogr. '
loop_
_publ_author_name
"C.E.Nordman"
"D.J.Schmitkons"
_chemical_name_systematic
;
Adamantane
;
_cell_volume    383.764
_exptl_special_details
;
low temperature tetragonal polymorph
phase transition at -65 deg.C
Atom Methylene H(3) is not bonded to the rest of the structure : atom removed 
from ATOM-list for supected coordinate error(s)
;
_diffrn_ambient_temperature 163.15
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.08
_refine_ls_wR_factor_gt 0.08
loop_
_citation_database_id_CSD
_citation_special_details
ADAMAN02 "is a reinterpretation of this cif"
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_H-M 'P -4 21 c'
_symmetry_Int_Tables_number 114
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x,-z
3 -x,-y,z
4 y,-x,-z
5 1/2-x,1/2+y,1/2-z
6 1/2+y,1/2+x,1/2+z
7 1/2+x,1/2-y,1/2-z
8 1/2-y,1/2-x,1/2+z
_cell_length_a 6.6
_cell_length_b 6.6
_cell_length_c 8.81
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.20
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C -0.02800 0.18800 0.10300
C2 C 0.15800 0.21700 -0.00500
C3 C 0.00000 0.00000 0.19100
H1 H -0.07000 0.31000 0.14000
H2 H 0.28000 0.25000 0.10000
H3 H 0.15000 0.38000 -0.10000
C2A C -0.21700 0.15800 0.00500
C1C C 0.18800 0.02800 -0.10300
C1B C 0.02800 -0.18800 0.10300
C1A C -0.18800 -0.02800 -0.10300
H2A H -0.25000 0.28000 -0.10000
H3A H -0.38000 0.15000 0.10000
C2C C 0.21700 -0.15800 0.00500
C3A C 0.00000 0.00000 -0.19100
H1C H 0.31000 0.07000 -0.14000
C2B C -0.15800 -0.21700 -0.00500
H1B H 0.07000 -0.31000 0.14000
H1A H -0.31000 -0.07000 -0.14000
H2C H 0.25000 -0.28000 -0.10000
H3C H 0.38000 -0.15000 0.10000
H2B H -0.28000 -0.25000 0.10000
H3B H -0.15000 -0.38000 -0.10000
#END
