#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:38:41 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179196 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/35/4313532.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_4313532
loop_
_publ_author_name
'David Amantia'
'Clayton Price'
'Michelle A. Shipman'
'Mark R. J. Elsegood'
'William Clegg'
'Andrew Houlton'
_publ_section_title
;
 Minor Groove Site Coordination of Adenine by Platinum Group Metal Ions:
 Effects on Basicity, Base Pairing, and Electronic Structure
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3047
_journal_page_last               3056
_journal_paper_doi               10.1021/ic020657g
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C11 H19 B Cl F4 N5 O Pt S2'
_chemical_formula_weight         618.78
_chemical_name_systematic
;
  ?
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.192(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.5324(12)
_cell_length_b                   7.9967(7)
_cell_length_c                   16.4838(14)
_cell_measurement_reflns_used    7399
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      29.34
_cell_measurement_theta_min      2.99
_cell_volume                     1872.4(3)
_computing_cell_refinement       'local programs'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measurement_device_type  'Bruker SMART CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS Station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.69420
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9109
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.45
_diffrn_reflns_theta_min         2.47
_diffrn_standards_decay_%        12
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.909
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.623
_refine_diff_density_min         -1.213
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         4900
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0341P)²+7.9872P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0760
_refine_ls_wR_factor_ref         0.0776
_reflns_number_gt                4472
_reflns_number_total             4900
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020657g_4.cif
_cod_data_source_block           3
_cod_database_code               4313532
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.262383(11) 0.65068(2) -0.087242(9) 0.01727(6) Uani 1 1 d . . .
Cl1 Cl 0.39034(8) 0.49279(14) -0.10385(8) 0.0263(2) Uani 1 1 d . . .
N1 N 0.4160(3) 0.6590(5) 0.1629(2) 0.0193(7) Uani 1 1 d . . .
C2 C 0.3626(3) 0.6274(5) 0.0887(3) 0.0209(8) Uani 1 1 d . . .
H2 H 0.3376 0.5176 0.0799 0.025 Uiso 1 1 calc R . .
N3 N 0.3401(3) 0.7354(5) 0.0241(2) 0.0176(7) Uani 1 1 d . . .
C4 C 0.3799(3) 0.8895(5) 0.0400(3) 0.0178(8) Uani 1 1 d . . .
C5 C 0.4391(3) 0.9322(5) 0.1147(3) 0.0175(8) Uani 1 1 d . . .
N6 N 0.5119(3) 0.8401(5) 0.2519(3) 0.0253(8) Uani 1 1 d . . .
H6A H 0.5206 0.7610 0.2899 0.030 Uiso 1 1 calc R . .
H6B H 0.5393 0.9380 0.2630 0.030 Uiso 1 1 calc R . .
C6 C 0.4575(3) 0.8118(5) 0.1781(3) 0.0176(8) Uani 1 1 d . . .
N7 N 0.4688(3) 1.0969(5) 0.1121(2) 0.0201(7) Uani 1 1 d . . .
C8 C 0.4281(3) 1.1477(5) 0.0379(3) 0.0206(8) Uani 1 1 d . . .
H8 H 0.4353 1.2578 0.0185 0.025 Uiso 1 1 calc R . .
N9 N 0.3740(3) 1.0278(5) -0.0097(2) 0.0199(7) Uani 1 1 d . . .
C10 C 0.3180(3) 1.0530(6) -0.0941(3) 0.0225(9) Uani 1 1 d . . .
H10A H 0.3133 0.9459 -0.1248 0.027 Uiso 1 1 calc R . .
H10B H 0.3503 1.1347 -0.1236 0.027 Uiso 1 1 calc R . .
C11 C 0.2191(4) 1.1166(6) -0.0931(3) 0.0283(10) Uani 1 1 d . . .
H11A H 0.2246 1.2317 -0.0704 0.034 Uiso 1 1 calc R . .
H11B H 0.1832 1.1234 -0.1512 0.034 Uiso 1 1 calc R . .
C12 C 0.1621(4) 1.0131(7) -0.0436(3) 0.0279(10) Uani 1 1 d . . .
H12A H 0.1021 1.0726 -0.0450 0.033 Uiso 1 1 calc R . .
H12B H 0.1969 1.0122 0.0149 0.033 Uiso 1 1 calc R . .
S13 S 0.13363(8) 0.79687(16) -0.07411(7) 0.0238(2) Uani 1 1 d . . .
C14 C 0.0737(3) 0.8206(7) -0.1820(3) 0.0289(10) Uani 1 1 d . . .
H14A H 0.0105 0.8702 -0.1857 0.035 Uiso 1 1 calc R . .
H14B H 0.1103 0.8944 -0.2116 0.035 Uiso 1 1 calc R . .
C15 C 0.0652(4) 0.6468(7) -0.2198(3) 0.0323(12) Uani 1 1 d . . .
H15A H 0.0363 0.6552 -0.2797 0.039 Uiso 1 1 calc R . .
H15B H 0.0232 0.5784 -0.1932 0.039 Uiso 1 1 calc R . .
S16 S 0.17902(9) 0.54286(16) -0.20735(7) 0.0263(2) Uani 1 1 d . . .
C17 C 0.2265(5) 0.6406(8) -0.2879(4) 0.0394(13) Uani 1 1 d . . .
H17A H 0.1947 0.5960 -0.3420 0.059 Uiso 1 1 calc R . .
H17B H 0.2941 0.6173 -0.2789 0.059 Uiso 1 1 calc R . .
H17C H 0.2164 0.7617 -0.2868 0.059 Uiso 1 1 calc R . .
B1 B 0.1727(5) 0.1760(9) -0.3772(4) 0.0333(13) Uani 1 1 d . . .
F1 F 0.2602(3) 0.2350(5) -0.3785(3) 0.0518(10) Uani 1 1 d . . .
F2 F 0.1107(3) 0.3101(6) -0.3822(3) 0.0574(11) Uani 1 1 d . . .
F3 F 0.1431(4) 0.0738(7) -0.4462(3) 0.0688(14) Uani 1 1 d . . .
F4 F 0.1706(4) 0.0863(7) -0.3069(3) 0.0721(14) Uani 1 1 d . . .
O1W O -0.0024(4) 0.6604(6) 0.0944(3) 0.0514(12) Uani 1 1 d . . .
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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 '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
Cl1 Pt1 N3 88.95(11) . . ?
Cl1 Pt1 S13 177.65(4) . . ?
Cl1 Pt1 S16 89.06(5) . . ?
N3 Pt1 S13 93.10(11) . . ?
N3 Pt1 S16 176.83(11) . . ?
S13 Pt1 S16 88.84(5) . . ?
C2 N1 C6 119.4(4) . . ?
N1 C2 N3 126.8(4) . . ?
Pt1 N3 C2 119.1(3) . . ?
Pt1 N3 C4 126.9(3) . . ?
C2 N3 C4 113.7(4) . . ?
N3 C4 C5 123.5(4) . . ?
N3 C4 N9 130.1(4) . . ?
C5 C4 N9 106.4(4) . . ?
C4 C5 C6 118.5(4) . . ?
C4 C5 N7 110.2(4) . . ?
C6 C5 N7 131.3(4) . . ?
N1 C6 C5 118.0(4) . . ?
N1 C6 N6 118.6(4) . . ?
C5 C6 N6 123.4(4) . . ?
C5 N7 C8 103.9(4) . . ?
N7 C8 N9 114.1(4) . . ?
C4 N9 C8 105.4(3) . . ?
C4 N9 C10 129.1(4) . . ?
C8 N9 C10 125.5(4) . . ?
N9 C10 C11 111.7(4) . . ?
C10 C11 C12 116.3(4) . . ?
C11 C12 S13 119.0(4) . . ?
Pt1 S13 C12 111.92(16) . . ?
Pt1 S13 C14 101.32(18) . . ?
C12 S13 C14 101.8(2) . . ?
S13 C14 C15 106.7(4) . . ?
C14 C15 S16 112.3(3) . . ?
Pt1 S16 C15 103.31(18) . . ?
Pt1 S16 C17 105.2(2) . . ?
C15 S16 C17 101.4(3) . . ?
F1 B1 F2 109.1(5) . . ?
F1 B1 F3 108.6(5) . . ?
F1 B1 F4 112.5(6) . . ?
F2 B1 F3 108.6(5) . . ?
F2 B1 F4 108.9(5) . . ?
F3 B1 F4 109.0(6) . . ?
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 Cl1 2.3113(12) . ?
Pt1 N3 2.056(4) . ?
Pt1 S13 2.2551(12) . ?
Pt1 S16 2.2622(11) . ?
N1 C2 1.327(6) . ?
N1 C6 1.363(6) . ?
C2 N3 1.356(6) . ?
N3 C4 1.363(6) . ?
C4 C5 1.387(6) . ?
C4 N9 1.368(6) . ?
C5 C6 1.405(6) . ?
C5 N7 1.390(6) . ?
N6 C6 1.322(6) . ?
N7 C8 1.306(6) . ?
C8 N9 1.377(6) . ?
N9 C10 1.469(5) . ?
C10 C11 1.528(7) . ?
C11 C12 1.524(8) . ?
C12 S13 1.824(5) . ?
S13 C14 1.818(5) . ?
C14 C15 1.518(8) . ?
C15 S16 1.823(6) . ?
S16 C17 1.799(6) . ?
B1 F1 1.361(7) . ?
B1 F2 1.392(8) . ?
B1 F3 1.392(8) . ?
B1 F4 1.369(8) . ?
