#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2005700.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_2005700
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year       1996
_journal_page_first    	3002
_journal_page_last    	3005
_publ_section_title
;
[(trans-1R,2R-Cyclohexanediamine-N,N')(L-ascorbato-C^2^,O^5^)platinum(II)--
Water (1/3)
;
_chemical_formula_iupac    	'[Pt (C6 H6 O6) (C6 H14 N2)] , 3H2 O'
_chemical_formula_moiety    	'C12 H20 N2 O6 Pt1, 3H2 O1'
_chemical_formula_sum            'C12 H26 N2 O9 Pt'
_[local]_cod_chemical_formula_sum_orig 'C12 H26 N2 O9 Pt1'
_chemical_formula_weight    	537.44
_symmetry_cell_setting    	monoclinic
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_[local]_cod_cif_authors_sg_H-M  'P 21'
loop_
_symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z'
_cell_length_a    	6.245(2)
_cell_length_b    	20.797(2)
_cell_length_c    	6.7034(14)
_cell_angle_alpha    	90.00
_cell_angle_beta    	105.42(2)
_cell_angle_gamma    	90.00
_cell_volume    	839.3(3)
_cell_formula_units_Z    	2
_exptl_crystal_density_diffrn    	2.127
_exptl_crystal_density_meas    	2.128
_cell_measurement_temperature    	293
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
    Pt 0.05413(3) 0.00000(2) 0.13784(2) 0.01912(5)
    N1 0.1731(10) -0.0592(2) 0.3960(8) 0.0249(9)
    N2 0.2394(8) -0.0598(2) 0.0111(8) 0.0217(9)
    C11 0.2253(10) -0.1222(3) 0.3117(9) 0.0228(10)
    C12 0.3671(10) -0.1061(3) 0.1644(9) 0.0228(11)
    C13 0.4322(13) -0.1673(3) 0.0686(10) 0.0328(14)
    C14 0.5424(15) -0.2159(4) 0.2319(12) 0.040(2)
    C15 0.3970(15) -0.2307(3) 0.3752(13) 0.040(2)
    C16 0.3322(13) -0.1707(3) 0.4747(11) 0.0300(12)
    O1 0.0779(8) 0.1561(2) -0.1371(8) 0.0322(10)
    O2 0.0349(8) 0.0242(2) -0.3007(7) 0.0269(8)
    O3 -0.3992(8) -0.0212(2) -0.2192(7) 0.0301(9)
    O4 -0.2313(7) 0.1356(2) -0.0438(7) 0.0256(8)
    O5 -0.1158(7) 0.0548(2) 0.2924(6) 0.0246(8)
    O6 -0.4312(11) 0.1026(3) 0.4999(8) 0.0461(15)
    C1 -0.0582(10) 0.1169(3) -0.1138(9) 0.0236(10)
    C2 -0.0662(10) 0.0465(2) -0.1537(8) 0.0204(9)
    C3 -0.2901(10) 0.0272(3) -0.1514(8) 0.0224(10)
    C4 -0.3708(10) 0.0812(3) -0.0326(8) 0.0223(10)
    C5 -0.3423(9) 0.0643(2) 0.1929(9) 0.0222(10)
    C6 -0.4330(12) 0.1205(3) 0.2970(10) 0.0296(12)
    O11 0.1339(18) 0.2601(3) 0.1844(16) 0.068(2)
    O12 0.1075(11) 0.3837(3) 0.3239(11) 0.0432(13)
    O13 0.1500(10) 0.1574(3) 0.4653(10) 0.0411(12)
    H1 0.281(13) -0.046(3) 0.462(12) 0.02(2)
    H2 0.058(16) -0.065(4) 0.457(14) 0.05(3)
    H3 0.332(15) -0.040(4) -0.061(14) 0.04(2)
    H4 0.156(13) -0.079(4) -0.076(12) 0.03(2)
    H5 0.091(12) -0.140(3) 0.231(11) 0.02(2)
    H6 0.522(10) -0.090(3) 0.247(9) 0.005(13)
    H7 0.529(12) -0.157(3) -0.004(11) 0.02(2)
    H8 0.303(16) -0.183(4) -0.036(14) 0.05(3)
    H9 0.666(15) -0.201(4) 0.311(13) 0.04(2)
    H10 0.585(17) -0.251(5) 0.180(16) 0.07(3)
    H11 0.275(17) -0.243(5) 0.301(16) 0.05(3)
    H12 0.457(12) -0.259(4) 0.478(14) 0.02(2)
    H13 0.442(15) -0.156(4) 0.552(14) 0.04(2)
    H14 0.234(16) -0.184(4) 0.556(14) 0.04(2)
    H41 -0.523(12) 0.090(3) -0.101(11) 0.02(2)
    H51 -0.4256(9) 0.0250(2) 0.2026(9) 0.02(2)
    H61 -0.604(11) 0.126(3) 0.198(10) 0.003(15)
    H62 -0.326(12) 0.160(4) 0.313(11) 0.02(2)
    H20 -0.018(18) 0.034(5) -0.429(17) 0.08(4)
    H60 -0.528(15) 0.117(5) 0.524(14) 0.04(3)
    H111 0.121(18) 0.241(5) 0.262(16) 0.04(3)
    H112 0.14(2) 0.240(7) 0.09(2) 0.09(5)
    H121 0.114(19) 0.352(6) 0.241(18) 0.07(4)
    H122 0.19(2) 0.405(8) 0.33(2) 0.11(6)
    H131 0.075(16) 0.128(5) 0.425(15) 0.05(3)
    H132 0.132(17) 0.163(5) 0.604(17) 0.07(3)
_cod_database_code 2005700