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#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1100806.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_1100806
_publ_section_title
;
Binding of organometallic ruthenium(II) and osmium(II) complexes to
an oligonucleotide: a combined mass spectometric and theoretical study.
;
loop_
_publ_author_name
    'Dorcier, Antoine'
    'Dyson, Paul J.'
    'Gossens, Christian'
    'Rothlisberger, Ursula'
    'Scopelliti, Rosario'
_chemical_formula_moiety    'C17 H29 Cl2 N3 P Ru, 0.5(C H4 O), Cl'
_chemical_formula_sum  'C17.50 H31 Cl3 N3 O0.50 P Ru'
_chemical_formula_weight          529.84
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'
 'N'  'N'   0.0061   0.0033
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P'  'P'   0.1023   0.0942
 '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'
 'Ru'  'Ru'  -1.2594   0.8363
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting            Monoclinic
_symmetry_space_group_name_H-M    P2(1)/c
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'
_cell_length_a                    13.4320(13)
_cell_length_b                    10.5988(10)
_cell_length_c                    16.2393(15)
_cell_angle_alpha                 90.00
_cell_angle_beta                  113.411(9)
_cell_angle_gamma                 90.00
_cell_volume                      2121.6(3)
_cell_formula_units_Z             4
_cell_measurement_temperature     140(2)
_cell_measurement_reflns_used     5348
_cell_measurement_theta_min       2.3858
_cell_measurement_theta_max       26.8249
_exptl_crystal_description        prismatic
_exptl_crystal_colour             red
_exptl_crystal_size_max           0.16
_exptl_crystal_size_mid           0.13
_exptl_crystal_size_min           0.11
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.659
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1084
_exptl_absorpt_coefficient_mu     1.203
_exptl_absorpt_correction_type    refdelf
_exptl_absorpt_process_details
;
(See: Walker, N. & Stuart, D. (1983) Acta Cryst. A39, 158-166)
;
_exptl_absorpt_correction_T_min   0.527
_exptl_absorpt_correction_T_max   0.852
_diffrn_ambient_temperature       140(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   'Oxford Diffraction KM4/Sapphire CCD'
_diffrn_measurement_method        'phi and omega scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             12048
_diffrn_reflns_av_R_equivalents   0.0738
_diffrn_reflns_av_sigmaI/netI     0.0526
_diffrn_reflns_limit_h_min        -15
_diffrn_reflns_limit_h_max        12
_diffrn_reflns_limit_k_min        -12
_diffrn_reflns_limit_k_max        12
_diffrn_reflns_limit_l_min        -19
_diffrn_reflns_limit_l_max        19
_diffrn_reflns_theta_min          3.18
_diffrn_reflns_theta_max          25.03
_reflns_number_total              3373
_reflns_number_gt                 2819
_reflns_threshold_expression      >2sigma(I)
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[\s^2^(Fo^2^)+(0.0779P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      SHELXL
_refine_ls_extinction_coef        0.0002(5)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^'
_refine_ls_number_reflns          3373
_refine_ls_number_parameters      239
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0513
_refine_ls_R_factor_gt            0.0426
_refine_ls_wR_factor_ref          0.1147
_refine_ls_wR_factor_gt           0.1101
_refine_ls_goodness_of_fit_ref    1.022
_refine_ls_restrained_S_all       1.022
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
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
Ru1 Ru 0.16735(2) 0.05648(3) 0.35285(2) 0.01820(16) Uani 1 1 d . . .
Cl1 Cl 0.17994(9) -0.15280(10) 0.30298(7) 0.0300(3) Uani 1 1 d . . .
Cl2 Cl -0.00231(8) -0.00577(11) 0.35866(8) 0.0301(3) Uani 1 1 d . . .
P1 P 0.24332(8) -0.04294(10) 0.48779(7) 0.0191(3) Uani 1 1 d . . .
N1 N 0.3043(3) -0.0363(3) 0.6718(2) 0.0264(9) Uani 1 1 d . . .
N2 N 0.2544(3) -0.2410(3) 0.5972(3) 0.0299(9) Uani 1 1 d . . .
N3 N 0.4256(3) -0.1434(4) 0.6149(2) 0.0288(9) Uani 1 1 d . . .
C1 C 0.2464(3) 0.0388(4) 0.5870(3) 0.0213(10) Uani 1 1 d . . .
H1A H 0.2833 0.1211 0.5922 0.026 Uiso 1 1 calc R . .
H1B H 0.1711 0.0557 0.5804 0.026 Uiso 1 1 calc R . .
C2 C 0.1904(4) -0.1936(4) 0.5070(3) 0.0307(11) Uani 1 1 d . . .
H2A H 0.1140 -0.1829 0.4994 0.037 Uiso 1 1 calc R . .
H2B H 0.1921 -0.2558 0.4621 0.037 Uiso 1 1 calc R . .
C3 C 0.3870(3) -0.0817(4) 0.5268(3) 0.0266(10) Uani 1 1 d . . .
H3A H 0.3986 -0.1385 0.4830 0.032 Uiso 1 1 calc R . .
H3B H 0.4292 -0.0036 0.5311 0.032 Uiso 1 1 calc R . .
C4 C 0.2482(4) -0.1631(4) 0.6657(3) 0.0318(11) Uani 1 1 d . . .
H4A H 0.2821 -0.2074 0.7240 0.038 Uiso 1 1 calc R . .
H4B H 0.1709 -0.1484 0.6541 0.038 Uiso 1 1 calc R . .
C5 C 0.3675(4) -0.2606(4) 0.6121(3) 0.0333(11) Uani 1 1 d . . .
H5A H 0.3708 -0.3146 0.5635 0.040 Uiso 1 1 calc R . .
H5B H 0.4043 -0.3062 0.6695 0.040 Uiso 1 1 calc R . .
C6 C 0.4219(3) -0.0634(4) 0.6830(3) 0.0277(11) Uani 1 1 d . . .
H6A H 0.4583 0.0172 0.6816 0.033 Uiso 1 1 calc R . .
H6B H 0.4619 -0.1033 0.7422 0.033 Uiso 1 1 calc R . .
C7 C 0.3051(4) 0.0356(5) 0.7502(3) 0.0420(14) Uani 1 1 d . . .
H7A H 0.2304 0.0520 0.7431 0.063 Uiso 1 1 calc R . .
H7B H 0.3430 0.1159 0.7543 0.063 Uiso 1 1 calc R . .
H7C H 0.3426 -0.0136 0.8050 0.063 Uiso 1 1 calc R . .
C8 C 0.2297(4) 0.1236(4) 0.2528(3) 0.0296(11) Uani 1 1 d . . .
C9 C 0.1242(4) 0.1700(4) 0.2274(3) 0.0322(12) Uani 1 1 d . . .
H9 H 0.0722 0.1574 0.1679 0.039 Uiso 1 1 calc R . .
C10 C 0.0954(4) 0.2352(4) 0.2898(3) 0.0283(10) Uani 1 1 d . . .
H10 H 0.0224 0.2623 0.2726 0.034 Uiso 1 1 calc R . .
C11 C 0.1711(4) 0.2615(4) 0.3769(3) 0.0263(10) Uani 1 1 d . . .
C12 C 0.2759(3) 0.2141(4) 0.4008(3) 0.0267(10) Uani 1 1 d . . .
H12 H 0.3282 0.2279 0.4600 0.032 Uiso 1 1 calc R . .
C13 C 0.3059(3) 0.1475(4) 0.3407(3) 0.0284(11) Uani 1 1 d . . .
H13 H 0.3782 0.1178 0.3590 0.034 Uiso 1 1 calc R . .
C14 C 0.2626(5) 0.0482(5) 0.1897(4) 0.0480(15) Uani 1 1 d . . .
H14A H 0.1981 0.0101 0.1435 0.072 Uiso 1 1 calc R . .
H14B H 0.3130 -0.0184 0.2231 0.072 Uiso 1 1 calc R . .
H14C H 0.2981 0.1036 0.1613 0.072 Uiso 1 1 calc R . .
C15 C 0.1464(4) 0.3423(4) 0.4438(3) 0.0337(11) Uani 1 1 d . . .
H15 H 0.2040 0.3255 0.5047 0.040 Uiso 1 1 calc R . .
C16 C 0.1552(5) 0.4796(5) 0.4213(4) 0.0502(15) Uani 1 1 d . . .
H16A H 0.2277 0.4957 0.4227 0.075 Uiso 1 1 calc R . .
H16B H 0.1431 0.5336 0.4654 0.075 Uiso 1 1 calc R . .
H16C H 0.1005 0.4982 0.3612 0.075 Uiso 1 1 calc R . .
C17 C 0.0395(4) 0.3142(5) 0.4474(4) 0.0502(15) Uani 1 1 d . . .
H17A H -0.0187 0.3317 0.3887 0.075 Uiso 1 1 calc R . .
H17B H 0.0300 0.3672 0.4931 0.075 Uiso 1 1 calc R . .
H17C H 0.0369 0.2251 0.4626 0.075 Uiso 1 1 calc R . .
Cl3 Cl 0.47269(12) 0.23843(13) 0.62974(8) 0.0522(4) Uani 1 1 d . . .
O1 O 0.5907(7) 0.3987(8) 0.5531(6) 0.063(2) Uani 0.50 1 d P A -1
H1 H 0.5593 0.3379 0.5659 0.095 Uiso 0.50 1 calc PR A -1
C18 C 0.5143(16) 0.4813(16) 0.4977(16) 0.063(2) Uani 0.50 1 d P A -1
H18A H 0.5273 0.5656 0.5247 0.095 Uiso 0.50 1 calc PR A -1
H18B H 0.4416 0.4526 0.4897 0.095 Uiso 0.50 1 calc PR A -1
H18C H 0.5195 0.4845 0.4392 0.095 Uiso 0.50 1 calc PR A -1
loop_
 _atom_site_aniso_label
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_23
 _atom_site_aniso_U_13
 _atom_site_aniso_U_12
Ru1 0.0179(2) 0.0215(2) 0.0165(2) -0.00085(13) 0.00816(15) -0.00038(13)
Cl1 0.0371(6) 0.0267(6) 0.0313(6) -0.0094(4) 0.0188(5) -0.0021(5)
Cl2 0.0209(5) 0.0313(6) 0.0416(6) 0.0013(5) 0.0161(5) -0.0004(4)
P1 0.0192(6) 0.0210(6) 0.0187(5) 0.0003(4) 0.0093(5) -0.0012(4)
N1 0.0274(19) 0.034(2) 0.0193(18) 0.0063(16) 0.0111(16) 0.0020(16)
N2 0.032(2) 0.030(2) 0.031(2) 0.0121(17) 0.0166(18) 0.0019(16)
N3 0.0233(18) 0.037(2) 0.028(2) 0.0091(17) 0.0116(16) 0.0074(16)
C1 0.023(2) 0.024(2) 0.019(2) 0.0082(17) 0.0108(19) 0.0032(17)
C2 0.032(2) 0.029(2) 0.031(2) 0.002(2) 0.012(2) -0.006(2)
C3 0.025(2) 0.035(3) 0.026(2) 0.0046(19) 0.017(2) 0.0043(19)
C4 0.032(2) 0.037(3) 0.032(2) 0.015(2) 0.019(2) 0.001(2)
C5 0.039(3) 0.028(2) 0.039(3) 0.013(2) 0.022(2) 0.008(2)
C6 0.019(2) 0.042(3) 0.020(2) 0.0104(19) 0.0053(19) 0.0011(19)
C7 0.049(3) 0.061(4) 0.019(2) -0.003(2) 0.016(2) 0.004(3)
C8 0.043(3) 0.028(2) 0.031(2) 0.000(2) 0.028(2) -0.002(2)
C9 0.036(3) 0.033(3) 0.021(2) 0.0047(19) 0.005(2) -0.001(2)
C10 0.029(2) 0.027(2) 0.033(2) 0.006(2) 0.017(2) 0.0061(19)
C11 0.037(3) 0.021(2) 0.026(2) 0.0055(18) 0.019(2) -0.0027(19)
C12 0.028(2) 0.025(2) 0.024(2) 0.0045(19) 0.008(2) -0.0115(19)
C13 0.022(2) 0.028(2) 0.042(3) 0.009(2) 0.019(2) 0.0001(18)
C14 0.065(4) 0.051(3) 0.050(3) -0.004(3) 0.046(3) -0.002(3)
C15 0.045(3) 0.025(2) 0.033(2) -0.005(2) 0.018(2) 0.001(2)
C16 0.077(4) 0.024(3) 0.070(4) -0.007(3) 0.051(4) -0.004(3)
C17 0.051(3) 0.050(3) 0.066(4) -0.022(3) 0.041(3) -0.006(3)
Cl3 0.0665(9) 0.0457(8) 0.0309(6) -0.0076(5) 0.0051(6) -0.0219(7)
O1 0.081(6) 0.060(5) 0.065(4) 0.000(4) 0.046(4) 0.000(4)
C18 0.081(6) 0.060(5) 0.065(4) 0.000(4) 0.046(4) 0.000(4)