
###########################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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#
#  This CIF contains data generated directly from one or more entries in
#  the Cambridge Structural Database and will include bibliographic, 
#  chemical, crystal, experimental, refinement, and atomic coordinate data,
#  as available.
#     
#  Copyright  2012  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.
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data_CSD_CIF_AMCBPT
_audit_creation_date 1981-07-07
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD AMCBPT
_chemical_formula_sum 'C6 H12 N2 O4 Pt1'
_chemical_formula_moiety
;
C6 H12 N2 O4 Pt1
;
_journal_coden_Cambridge 525
_journal_volume 13
_journal_year 1980
_journal_page_first 205
_journal_name_full 'J.Inorg.Biochem. '
loop_
_publ_author_name
"S.Neidle"
"I.M.Ismail"
"P.J.Sadler"
_chemical_name_systematic
;
cis-Diammine-(1,1-cyclobutane-dicarboxylato)-platinum(ii)
;
_cell_volume    905.558
_exptl_crystal_density_diffrn 2.64
_exptl_special_details
;
antineoplastic activity
x(Pt1) is 0.1940, not 0.1910

;
_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 0.0452
_refine_ls_wR_factor_gt 0.0452
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n m a'
_symmetry_Int_Tables_number 62
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2+z
3 x,1/2-y,z
4 1/2-x,-y,1/2+z
5 -x,-y,-z
6 -1/2+x,-1/2-y,-1/2-z
7 -x,-1/2+y,-z
8 -1/2+x,y,-1/2-z
_cell_length_a 7.725(1)
_cell_length_b 10.488(1)
_cell_length_c 11.177(1)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
N 0.68
O 0.68
Pt 1.50
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pt1 Pt 0.19400 0.25000 -0.12520
O1 O 0.00680 0.11410 -0.12330
O2 O -0.25940 0.05930 -0.07530
N1 N 0.37060 0.10840 -0.12990
C1 C -0.13550 0.13070 -0.06610
C2 C -0.14130 0.25000 0.01570
C3 C -0.00920 0.25000 0.11960
C4 C -0.29030 0.25000 0.10880
C5 C -0.15980 0.25000 0.21390
O1B O 0.00680 0.38590 -0.12330
N1B N 0.37060 0.39160 -0.12990
C1B C -0.13550 0.36930 -0.06610
O2B O -0.25940 0.44070 -0.07530
#END
