#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/46/2004664.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2004664
loop_
_publ_author_name
'Sakai, K.'
'Tanaka, Y.'
'Tsubomura, T.'
_publ_section_title
;[N,N'-Bis(2-aminoethyl-κN)-N,N'-bis(2-ammonioethyl)ethylenediamine-κ²N,N']platinum(II)
 Bis(tetrachloroplatinate) Trihydrate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              541
_journal_page_last               543
_journal_paper_doi               10.1107/S0108270195011413
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Pt (C10 H30 N6)][Pt Cl4]2, 3H2 O1'
_chemical_formula_moiety         'C10 H30 N6 Pt 4+, (Cl4 Pt 2-)2, 3(H2 O)'
_chemical_formula_structural     '(Pt (C10 H30 N6)) (Pt Cl4)2 3(H2 O)'
_chemical_formula_sum            'C10 H36 Cl8 N6 O3 Pt3'
_chemical_formula_weight         1157.33
_chemical_name_systematic
;
N,N'-bis(2-aminoethyl)-N,N'-bis(2-ammonioethyl)ethylenediamineplatinum(II)
bis(tetrachloroplatinate) trihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.030(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.141(2)
_cell_length_b                   12.0100(10)
_cell_length_c                   19.248(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.0
_cell_measurement_theta_max      23.18
_cell_measurement_theta_min      20.13
_cell_volume                     2785.5(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
'TEXSAN PRECESS (Molecular Structure Corporation, 1993)'
_computing_publication_material  'TEXSAN FINISH'
_computing_structure_refinement  'TEXSAN LS'
_computing_structure_solution    'SAPI90 (Fan, 1990)'
_diffrn_ambient_temperature      296.0
_diffrn_measurement_device       'Rigaku AFC5S'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1338
_diffrn_reflns_av_sigmaI/netI    0.2381
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5437
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.69
_diffrn_standards_decay_%        0.29
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    15.821
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.348
_exptl_absorpt_correction_type   'empirical via \y scan'
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            reddish-brown
_exptl_crystal_density_diffrn    2.760
_exptl_crystal_description       plate
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.23
_refine_diff_density_min         -2.79
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.51
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     192
_refine_ls_number_reflns         1826
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0669
_refine_ls_shift/esd_max         0.5670
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
'sigma, w = 1/\s^2^(F); \s(F) from counting statistics'
_refine_ls_wR_factor_obs         0.0443
_reflns_number_observed          1826
_reflns_number_total             5179
_reflns_observed_criterion       I>3.0\s(I)
_cod_data_source_file            ta1044.cif
_cod_data_source_block           ta1044
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C10 Cl8 H36 N6 O3 Pt3'
_cod_database_code               2004664
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -x,1/2+y,1/2-z'
'   -x,   -y,   -z'
'   +x,1/2-y,1/2+z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Pt(1) .23650(10) .2180(2) .20524(8) .0283(5) Uani d .
Pt(2) -.0398(2) .1975(2) .14660(10) .0419(7) Uani d .
Pt(3) .4133(2) .2284(2) .39196(9) .0356(6) Uani d .
Cl(1) -.0590(10) .3890(10) .1444(8) .069(6) Uani d .
Cl(2) -.0150(10) .1890(10) .0293(6) .074(5) Uani d .
Cl(3) -.0310(10) .0070(10) .1491(8) .062(5) Uani d .
Cl(4) -.0638(9) .2030(10) .2639(5) .059(4) Uani d .
Cl(5) .4230(10) .4170(10) .3992(8) .055(5) Uani d .
Cl(6) .2371(9) .2350(10) .4247(5) .048(4) Uani d .
Cl(7) .4050(10) .0370(10) .3927(7) .052(5) Uani d .
Cl(8) .5823(9) .2240(10) .3490(6) .058(4) Uani d .
O(1) -.022(3) .118(3) .432(2) .12(2) Uani d .
O(2) .675(3) .225(3) .178(2) .13(2) Uani d .
O(3) .668(3) .268(4) .035(2) .13(2) Uani d .
N(1) .306(3) .337(2) .1500(10) .014(8) Uiso d .
N(2) .330(3) .110(3) .153(2) .050(10) Uiso d .
N(3) .180(3) .345(3) .260(2) .040(10) Uiso d .
N(4) .195(3) .080(3) .259(2) .026(9) Uiso d .
N(5) .199(4) .523(3) -.004(2) .060(10) Uiso d .
N(6) .229(4) -.030(4) -.021(3) .100(10) Uiso d .
C(1) .404(4) .293(5) .119(2) .070(10) Uiso d .
C(2) .427(4) .173(4) .145(3) .070(10) Uiso d .
C(3) .334(5) .422(4) .202(3) .050(10) Uiso d .
C(4) .247(5) .456(4) .238(3) .050(10) Uiso d .
C(5) .344(4) .009(4) .202(2) .040(10) Uiso d .
C(6) .244(5) -.021(4) .232(2) .050(10) Uiso d .
C(7) .231(4) .391(3) .093(2) .020(10) Uiso d .
C(8) .283(5) .489(4) .059(2) .050(10) Uiso d .
C(9) .252(5) .067(4) .084(3) .060(10) Uiso d .
C(10) .302(8) -.020(6) .049(4) .14(2) Uiso d .
H(1) .3897 .2941 .0698 .0883 Uiso calc C(1)
H(2) .4666 .3384 .1341 .0883 Uiso calc C(1)
H(3) .4722 .1752 .1888 .1058 Uiso calc C(2)
H(4) .4659 .1354 .1118 .1058 Uiso calc C(2)
H(5) .3912 .3944 .2353 .0468 Uiso calc C(3)
H(6) .3596 .4856 .1793 .0468 Uiso calc C(3)
H(7) .1981 .5032 .2088 .0450 Uiso calc C(4)
H(8) .2758 .4960 .2789 .0450 Uiso calc C(4)
H(9) .3650 -0.0527 .1755 .0560 Uiso calc C(5)
H(10) .4007 .0248 .2387 .0560 Uiso calc C(5)
H(11) .2625 -0.0720 .2697 .0529 Uiso calc C(6)
H(12) .1922 -0.0553 .1975 .0529 Uiso calc C(6)
H(13) .2090 .3367 .0585 .0308 Uiso calc C(7)
H(14) .1678 .4170 .1129 .0308 Uiso calc C(7)
H(15) .3510 .4667 .0431 .0510 Uiso calc C(8)
H(16) .2962 .5486 .0909 .0510 Uiso calc C(8)
H(17) .1839 .0413 .0968 .0901 Uiso calc C(9)
H(18) .2385 .1281 .0521 .0901 Uiso calc C(9)
H(19) .3016 -0.0876 .0744 .1303 Uiso calc C(10)
H(20) .3760 -0.0018 .0419 .1303 Uiso calc C(10)
H(21) .2250 .5793 -0.0249 .0798 Uiso calc N(5)
H(22) .1872 .4675 -0.0324 .0798 Uiso calc N(5)
H(23) .1367 .5422 .0114 .1303 Uiso calc N(5)
H(24) .1087 .3538 .2486 .0482 Uiso calc N(3)
H(25) .1937 .3330 .3046 .0482 Uiso calc N(3)
H(26) .2187 .0876 .3028 .0359 Uiso calc N(4)
H(27) .1228 .0727 .2534 .0798 Uiso calc N(4)
H(28) .2245 .0346 -0.0418 .0857 Uiso calc N(6)
H(29) .2579 -0.0781 -0.0474 .0857 Uiso calc N(6)
H(30) .1630 -0.0519 -0.0141 .1708 Uiso calc N(6)
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Pt -1.703 8.390 'International Tables Vol IV Table 2.2A'
Cl 0.148 0.159 'International Tables Vol IV Table 2.2A'
O 0.011 0.006 'International Tables Vol IV Table 2.2A'
N 0.006 0.003 'International Tables Vol IV Table 2.2A'
C 0.003 0.002 'International Tables Vol IV Table 2.2A'
H 0.000 0.000 'International Tables Vol IV Table 2.2A'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
1 -1 -2
-2 0 -4
-1 0 -4
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
N(1) Pt(1) N(2) 83.0(10) yes
N(1) Pt(1) N(3) 86.0(10) yes
N(1) Pt(1) N(4) 168.0(10) yes
N(2) Pt(1) N(3) 165.0(10) yes
N(2) Pt(1) N(4) 85.0(10) yes
N(3) Pt(1) N(4) 103.0(10) yes
Cl(1) Pt(2) Cl(2) 92.9(6) yes
Cl(1) Pt(2) Cl(3) 176.7(5) yes
Cl(1) Pt(2) Cl(4) 88.1(5) yes
Cl(2) Pt(2) Cl(3) 88.0(5) yes
Cl(2) Pt(2) Cl(4) 179.0(5) yes
Cl(3) Pt(2) Cl(4) 91.0(5) yes
Cl(5) Pt(3) Cl(6) 89.5(5) yes
Cl(5) Pt(3) Cl(7) 176.2(4) yes
Cl(5) Pt(3) Cl(8) 90.2(5) yes
Cl(6) Pt(3) Cl(7) 89.7(5) yes
Cl(6) Pt(3) Cl(8) 174.8(4) yes
Cl(7) Pt(3) Cl(8) 90.9(5) yes
Pt(1) N(1) C(1) 111(2) no
Pt(1) N(1) C(3) 101(2) no
Pt(1) N(1) C(7) 115(2) no
C(1) N(1) C(3) 113(3) no
C(1) N(1) C(7) 108(2) no
C(3) N(1) C(7) 105(3) no
Pt(1) N(2) C(2) 103(2) no
Pt(1) N(2) C(5) 103(2) no
Pt(1) N(2) C(9) 107(2) no
C(2) N(2) C(5) 117(4) no
C(2) N(2) C(9) 118(3) no
C(5) N(2) C(9) 105(3) no
Pt(1) N(3) C(4) 105(2) no
Pt(1) N(4) C(6) 111(2) no
N(1) C(1) C(2) 109(3) no
N(2) C(2) C(1) 114(4) no
N(1) C(3) C(4) 115(4) no
N(3) C(4) C(3) 108(3) no
N(2) C(5) C(6) 114(4) no
N(4) C(6) C(5) 109(3) no
N(1) C(7) C(8) 114(3) no
N(5) C(8) C(7) 106(4) no
N(2) C(9) C(10) 112(5) no
N(6) C(10) C(9) 103(6) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Pt(1) N(1) 2.03(3) yes
Pt(1) N(2) 2.06(4) yes
Pt(1) N(3) 2.02(3) yes
Pt(1) N(4) 2.05(3) yes
Pt(2) Cl(1) 2.320(10) yes
Pt(2) Cl(2) 2.320(10) yes
Pt(2) Cl(3) 2.300(10) yes
Pt(2) Cl(4) 2.310(10) yes
Pt(3) Cl(5) 2.270(10) yes
Pt(3) Cl(6) 2.300(10) yes
Pt(3) Cl(7) 2.300(10) yes
Pt(3) Cl(8) 2.310(10) yes
N(1) C(1) 1.48(5) no
N(1) C(3) 1.45(5) no
N(1) C(7) 1.47(5) no
N(2) C(2) 1.42(6) no
N(2) C(5) 1.53(5) no
N(2) C(9) 1.63(6) no
N(3) C(4) 1.65(6) no
N(4) C(6) 1.47(5) no
N(5) C(8) 1.54(6) no
N(6) C(10) 1.52(9) no
C(1) C(2) 1.54(6) no
C(3) C(4) 1.39(6) no
C(5) C(6) 1.46(6) no
C(7) C(8) 1.52(5) no
C(9) C(10) 1.42(8) no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Cl(1) N(3) 3.47(4) . yes
Cl(4) N(3) 3.43(4) . yes
Cl(6) N(3) 3.43(4) . yes
Cl(1) N(5) 3.19(5) 3_565 yes
Cl(2) N(6) 3.22(5) 3_555 yes
Cl(3) N(3) 3.29(4) 2_545 yes
Cl(6) N(5) 3.45(4) 4_555 yes
Cl(3) N(4) 3.36(4) . yes
Cl(4) N(4) 3.48(4) . yes
Cl(7) N(4) 3.44(4) . yes
Cl(1) N(4) 3.49(3) 2_555 yes
Cl(3) N(6) 3.24(6) 3_555 yes
Cl(5) N(6) 3.26(5) 4_555 yes
Cl(7) N(5) 3.47(4) 4_555 yes
Cl(1) O(1) 3.32(4) 2_555 no
Cl(2) O(1) 2.97(4) 4_554 no
Cl(4) O(1) 3.38(4) . no
Cl(4) O(2) 3.40(4) 1_455 no
Cl(6) O(1) 3.47(4) . no
O(1) N(5) 2.91(5) 2_545 no
O(1) N(5) 3.28(6) 4_555 no
O(2) O(3) 2.79(5) . no
O(3) N(5) 3.09(6) 3_665 no
O(3) N(6) 3.14(7) 3_655 no
