#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:44:32 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179153 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/14/4311488.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_4311488
loop_
_publ_author_name
'Michael Roitzsch'
'Bernhard Lippert'
_publ_contact_author_address
;
Anorganische Chemie
Universität Dortmund
Otto-Hahn-Str. 6
44227 Dortmund
Germany
;
_publ_contact_author_email       bernhard.lippert@uni-dortmund.de
_publ_contact_author_fax         '+49 231 755 3797'
_publ_contact_author_name        'Lippert, Bernhard'
_publ_contact_author_phone       '+49 231 755 3840'
_publ_section_title
;
 Feasibility of a Two-Metal, Four-Purine Nucleobase Quartet Motif
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5483
_journal_page_last               5485
_journal_paper_doi               10.1021/ic0494152
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C13 H23 N13 O9 Pt'
_chemical_formula_sum            'C13 H25 N13 O9 Pt'
_chemical_formula_weight         702.54
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2004-04-27
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                80.41(3)
_cell_angle_beta                 84.22(3)
_cell_angle_gamma                72.12(3)
_cell_formula_units_Z            2
_cell_length_a                   7.9080(16)
_cell_length_b                   10.940(2)
_cell_length_c                   14.207(3)
_cell_measurement_reflns_used    5254
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3
_cell_volume                     1151.8(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19957
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    6.167
_exptl_absorpt_correction_T_max  0.5011
_exptl_absorpt_correction_T_min  0.2806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick, Bruker, 2000'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.026
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.904
_refine_diff_density_min         -1.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         5254
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_gt           0.0278
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+6.5655P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0652
_reflns_number_gt                4771
_reflns_number_total             5254
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0494152si20040505_055043.cif
_cod_data_source_block           '#2179'
_cod_original_cell_volume        1151.7(4)
_cod_database_code               4311488
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
_atom_site_disorder_assembly
Pt1 Pt 0.27523(2) 0.928189(18) 0.276584(13) 0.01470(6) Uani 1 d . . .
O6H O 0.2173(4) 1.1217(3) 0.0703(2) 0.0184(7) Uani 1 d . . .
N1A N 0.4985(5) 0.7794(4) 0.2726(3) 0.0161(8) Uani 1 d . . .
N1H N -0.0253(5) 1.3012(4) 0.0513(3) 0.0180(8) Uani 1 d . . .
N3A N 0.6872(6) 0.5925(4) 0.3650(3) 0.0217(9) Uani 1 d . . .
N3H N -0.2580(5) 1.3672(4) 0.1676(3) 0.0179(8) Uani 1 d . . .
N6A N 0.5693(6) 0.8577(4) 0.1149(3) 0.0196(9) Uani 1 d . . .
N7A N 0.9160(5) 0.6336(4) 0.1370(3) 0.0187(8) Uani 1 d . . .
N7H N 0.0540(5) 1.0804(4) 0.2769(3) 0.0168(8) Uani 1 d . . .
N9A N 0.9660(5) 0.5026(4) 0.2768(3) 0.0178(8) Uani 1 d . . .
N9H N -0.2032(5) 1.2177(4) 0.3167(3) 0.0178(8) Uani 1 d . . .
N11 N 0.1372(7) 0.8207(5) 0.2310(4) 0.0240(10) Uani 1 d . . .
N12 N 0.4167(7) 1.0332(5) 0.3223(4) 0.0216(10) Uani 1 d . . .
C9A1 C 1.0683(7) 0.4107(5) 0.3536(4) 0.0242(11) Uani 1 d . . .
C9A2 C 1.1794(8) 0.4761(7) 0.3981(4) 0.0325(13) Uani 1 d . . .
C2A C 0.5425(7) 0.6893(5) 0.3516(4) 0.0205(10) Uani 1 d . . .
C2H C -0.1815(6) 1.3809(5) 0.0826(4) 0.0180(10) Uani 1 d . . .
C4A C 0.7997(6) 0.5881(5) 0.2866(3) 0.0176(10) Uani 1 d . . .
C4H C -0.1602(6) 1.2610(4) 0.2239(3) 0.0146(9) Uani 1 d . . .
C5A C 0.7704(6) 0.6690(4) 0.2004(3) 0.0147(9) Uani 1 d . . .
C5H C 0.0005(6) 1.1754(4) 0.1995(3) 0.0149(9) Uani 1 d . . .
C6A C 0.6114(6) 0.7719(5) 0.1923(3) 0.0170(10) Uani 1 d . . .
C6H C 0.0795(6) 1.1910(4) 0.1052(3) 0.0160(9) Uani 1 d . . .
C8A C 1.0290(7) 0.5338(5) 0.1866(3) 0.0185(10) Uani 1 d . . .
H8A H 1.134(8) 0.496(5) 0.163(4) 0.023(15) Uiso 1 d . . .
C8H C -0.0713(7) 1.1093(5) 0.3451(4) 0.0184(10) Uani 1 d . . .
C9H C -0.3661(7) 1.2757(6) 0.3735(4) 0.0239(11) Uani 1 d . . .
O11 O 0.5780(6) 0.1611(4) 0.1160(4) 0.0551(14) Uani 1 d . . .
O12 O 0.4172(6) 0.3419(4) 0.0404(3) 0.0411(10) Uani 1 d . . .
O13 O 0.3633(5) 0.2859(4) 0.1903(3) 0.0312(9) Uani 1 d . . .
N10 N 0.4532(6) 0.2635(4) 0.1143(3) 0.0241(9) Uani 1 d . . .
O21 O 0.0287(6) 0.1844(5) 0.5304(3) 0.0482(12) Uani 1 d . . .
O22 O 0.3184(7) 0.1343(6) 0.5067(3) 0.0684(17) Uani 1 d . . .
O23 O 0.1991(5) 0.1383(4) 0.6486(3) 0.0347(10) Uani 1 d . . .
N20 N 0.1812(6) 0.1505(4) 0.5607(3) 0.0277(10) Uani 1 d . . .
O1W O 0.3946(6) 0.6014(5) 0.1407(4) 0.0362(11) Uani 1 d . . .
H1H H 0.007(7) 1.315(5) -0.007(4) 0.021(14) Uiso 1 d . . .
H9A1 H 1.136(9) 0.331(7) 0.322(5) 0.044(18) Uiso 1 d . . .
H2H H -0.229(7) 1.446(5) 0.037(4) 0.011(12) Uiso 1 d . . .
H6A1 H 0.623(6) 0.850(5) 0.064(4) 0.005(12) Uiso 1 d . . .
H8H H -0.072(6) 1.068(5) 0.403(4) 0.011(12) Uiso 1 d . . .
H2A H 0.464(7) 0.707(5) 0.401(4) 0.016(13) Uiso 1 d . . .
H9A3 H 1.274(8) 0.500(6) 0.347(4) 0.029(15) Uiso 1 d . . .
H9H2 H -0.356(7) 1.358(5) 0.392(4) 0.020(13) Uiso 1 d . . .
H1W2 H 0.430(10) 0.622(7) 0.092(5) 0.04(2) Uiso 1 d . . .
H9A2 H 0.996(9) 0.382(7) 0.398(5) 0.05(2) Uiso 1 d . . .
H9H3 H -0.461(7) 1.298(5) 0.331(4) 0.018(13) Uiso 1 d . . .
H1W1 H 0.479(10) 0.521(8) 0.158(5) 0.05(2) Uiso 1 d . . .
H9A5 H 1.240(9) 0.424(6) 0.452(5) 0.043(18) Uiso 1 d . . .
H6A2 H 0.485(9) 0.913(6) 0.117(4) 0.032(19) Uiso 1 d . . .
H9A4 H 1.101(9) 0.558(7) 0.420(5) 0.042(18) Uiso 1 d . . .
H9H1 H -0.377(8) 1.217(6) 0.424(5) 0.034(17) Uiso 1 d . . .
H12A H 0.357(7) 1.052(5) 0.379(4) 0.013(13) Uiso 1 d . . .
H11A H 0.087(12) 0.851(9) 0.181(7) 0.08(3) Uiso 1 d . . .
H12B H 0.519(9) 0.984(6) 0.338(4) 0.032(17) Uiso 1 d . . .
H12C H 0.411(9) 1.079(7) 0.284(5) 0.03(2) Uiso 1 d . . .
H11B H 0.060(9) 0.803(6) 0.272(5) 0.036(18) Uiso 1 d . . .
H11C H 0.209(12) 0.742(9) 0.224(6) 0.08(3) Uiso 1 d . . .
O2W O 0.8941(8) -0.0173(7) 0.0855(5) 0.046(2) Uani 0.694(10) d P 1 A
O2W O 0.8471(15) 0.1069(12) -0.0246(8) 0.027(4) Uani 0.306(10) d P 2 A
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1A Pt1 N7H 178.24(17) . . ?
N1A Pt1 N12 89.27(19) . . ?
N7H Pt1 N12 90.27(19) . . ?
N1A Pt1 N11 89.83(18) . . ?
N7H Pt1 N11 90.63(19) . . ?
N12 Pt1 N11 179.1(2) . . ?
C2A N1A C6A 120.0(4) . . ?
C2A N1A Pt1 119.6(3) . . ?
C6A N1A Pt1 120.3(3) . . ?
C2H N1H C6H 125.3(4) . . ?
C2A N3A C4A 111.1(4) . . ?
C2H N3H C4H 111.3(4) . . ?
C8A N7A C5A 104.0(4) . . ?
C8H N7H C5H 105.8(4) . . ?
C8H N7H Pt1 129.5(3) . . ?
C5H N7H Pt1 124.6(3) . . ?
C8A N9A C4A 106.4(4) . . ?
C8A N9A C9A1 126.3(4) . . ?
C4A N9A C9A1 126.6(4) . . ?
C8H N9H C4H 107.0(4) . . ?
C8H N9H C9H 126.5(4) . . ?
C4H N9H C9H 126.4(4) . . ?
N9A C9A1 C9A2 109.8(5) . . ?
N3A C2A N1A 128.4(5) . . ?
N3H C2H N1H 125.9(5) . . ?
N3A C4A N9A 126.8(4) . . ?
N3A C4A C5A 127.0(4) . . ?
N9A C4A C5A 106.2(4) . . ?
N3H C4H N9H 126.4(4) . . ?
N3H C4H C5H 127.3(4) . . ?
N9H C4H C5H 106.3(4) . . ?
C4A C5A N7A 110.2(4) . . ?
C4A C5A C6A 118.2(4) . . ?
N7A C5A C6A 131.5(4) . . ?
C4H C5H N7H 108.9(4) . . ?
C4H C5H C6H 120.3(4) . . ?
N7H C5H C6H 130.8(4) . . ?
N6A C6A N1A 120.6(5) . . ?
N6A C6A C5A 124.3(5) . . ?
N1A C6A C5A 115.2(4) . . ?
O6H C6H N1H 121.1(4) . . ?
O6H C6H C5H 129.0(4) . . ?
N1H C6H C5H 109.9(4) . . ?
N7A C8A N9A 113.3(4) . . ?
N7H C8H N9H 112.0(4) . . ?
O12 N10 O11 121.9(5) . . ?
O12 N10 O13 120.1(5) . . ?
O11 N10 O13 117.9(5) . . ?
O21 N20 O22 122.9(5) . . ?
O21 N20 O23 119.3(5) . . ?
O22 N20 O23 117.7(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N1A 2.004(4) . ?
Pt1 N7H 2.011(4) . ?
Pt1 N12 2.044(5) . ?
Pt1 N11 2.044(4) . ?
O6H C6H 1.232(6) . ?
N1A C2A 1.361(6) . ?
N1A C6A 1.373(6) . ?
N1H C2H 1.357(6) . ?
N1H C6H 1.391(6) . ?
N3A C2A 1.304(7) . ?
N3A C4A 1.351(6) . ?
N3H C2H 1.301(6) . ?
N3H C4H 1.361(6) . ?
N6A C6A 1.318(6) . ?
N7A C8A 1.326(6) . ?
N7A C5A 1.386(6) . ?
N7H C8H 1.317(6) . ?
N7H C5H 1.383(6) . ?
N9A C8A 1.356(6) . ?
N9A C4A 1.369(6) . ?
N9A C9A1 1.472(6) . ?
N9H C8H 1.350(6) . ?
N9H C4H 1.371(6) . ?
N9H C9H 1.474(6) . ?
C9A1 C9A2 1.528(8) . ?
C4A C5A 1.380(6) . ?
C4H C5H 1.379(6) . ?
C5A C6A 1.406(7) . ?
C5H C6H 1.426(6) . ?
O11 N10 1.243(6) . ?
O12 N10 1.237(6) . ?
O13 N10 1.247(6) . ?
O21 N20 1.246(6) . ?
O22 N20 1.248(7) . ?
O23 N20 1.253(6) . ?
