#------------------------------------------------------------------------------
#$Date: 2012-02-28 12:14:52 +0000 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/08/1100808.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_1100808
loop_
_publ_author_name
'Dorcier, Antoine'
'Dyson, Paul J.'
'Gossens, Christian'
'Rothlisberger, Ursula'
'Scopelliti, Rosario'
_publ_section_title
;
Binding of organometallic ruthenium(II) and osmium(II) complexes to
an oligonucleotide: a combined mass spectometric and theoretical study.
;
_chemical_formula_moiety         'C17 H29 Cl2 N3 Os P, 0.5(C H4 O), Cl'
_chemical_formula_sum            'C17.5 H31 Cl3 N3 O0.5 Os P'
_chemical_formula_weight         618.97
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 113.142(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5918(20)
_cell_length_b                   10.7345(9)
_cell_length_c                   16.442(2)
_cell_measurement_reflns_used    3519
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      21.63555
_cell_measurement_theta_min      2.32765
_cell_volume                     2205.9(5)
_diffrn_ambient_temperature      140(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'Oxford Diffraction, KM4/Sapphire CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_av_sigmaI/netI    0.0625
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12057
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.17
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    6.227
_exptl_absorpt_correction_T_max  0.685
_exptl_absorpt_correction_T_min  0.220
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
(See: Walker, N. & Stuart, D. (1983) Acta Cryst. A39, 158-166)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.864
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3764
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.195
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0774
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+99.6300P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1656
_refine_ls_wR_factor_ref         0.1700
_reflns_number_gt                3220
_reflns_number_total             3764
_reflns_threshold_expression     >2sigma(I)
_[local]_cod_cif_authors_sg_H-M  P2(1)/c
_[local]_cod_chemical_formula_sum_orig 'C17.50 H31 Cl3 N3 O0.50 Os P'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               1100808
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
Os1 Os 0.16908(4) 0.05850(6) 0.35360(4) 0.0234(2) Uani 1 1 d . . .
Cl1 Cl 0.1789(3) -0.1522(4) 0.3023(3) 0.0341(9) Uani 1 1 d . . .
Cl2 Cl -0.0012(3) -0.0052(4) 0.3572(3) 0.0326(9) Uani 1 1 d . . .
P1 P 0.2443(3) -0.0424(4) 0.4888(2) 0.0244(8) Uani 1 1 d . . .
N1 N 0.3040(10) -0.0351(14) 0.6719(8) 0.031(3) Uani 1 1 d . . .
N2 N 0.2544(11) -0.2409(15) 0.5992(9) 0.036(3) Uani 1 1 d . . .
N3 N 0.4255(11) -0.1453(15) 0.6152(9) 0.040(4) Uani 1 1 d . . .
C1 C 0.2469(12) 0.0419(16) 0.5884(9) 0.027(4) Uani 1 1 d . . .
H1A H 0.2842 0.1226 0.5936 0.033 Uiso 1 1 calc R . .
H1B H 0.1727 0.0594 0.5821 0.033 Uiso 1 1 calc R . .
C2 C 0.1893(14) -0.1912(17) 0.5070(11) 0.038(4) Uani 1 1 d . . .
H2A H 0.1141 -0.1792 0.4998 0.046 Uiso 1 1 calc R . .
H2B H 0.1901 -0.2526 0.4623 0.046 Uiso 1 1 calc R . .
C3 C 0.3880(12) -0.0787(18) 0.5286(10) 0.035(4) Uani 1 1 d . . .
H3A H 0.4012 -0.1314 0.4845 0.041 Uiso 1 1 calc R . .
H3B H 0.4291 -0.0005 0.5353 0.041 Uiso 1 1 calc R . .
C4 C 0.2487(13) -0.1614(17) 0.6678(11) 0.034(4) Uani 1 1 d . . .
H4A H 0.2829 -0.2040 0.7256 0.041 Uiso 1 1 calc R . .
H4B H 0.1727 -0.1470 0.6571 0.041 Uiso 1 1 calc R . .
C5 C 0.3682(14) -0.2621(18) 0.6141(11) 0.039(4) Uani 1 1 d . . .
H5A H 0.4045 -0.3058 0.6711 0.047 Uiso 1 1 calc R . .
H5B H 0.3715 -0.3167 0.5667 0.047 Uiso 1 1 calc R . .
C6 C 0.4211(12) -0.0627(18) 0.6834(10) 0.034(4) Uani 1 1 d . . .
H6A H 0.4572 0.0166 0.6815 0.041 Uiso 1 1 calc R . .
H6B H 0.4601 -0.1012 0.7421 0.041 Uiso 1 1 calc R . .
C7 C 0.3074(16) 0.0346(19) 0.7519(11) 0.045(5) Uani 1 1 d . . .
H7A H 0.2344 0.0465 0.7484 0.068 Uiso 1 1 calc R . .
H7B H 0.3412 0.1159 0.7543 0.068 Uiso 1 1 calc R . .
H7C H 0.3489 -0.0131 0.8052 0.068 Uiso 1 1 calc R . .
C8 C 0.2309(13) 0.1264(16) 0.2532(11) 0.031(4) Uani 1 1 d . . .
C9 C 0.1231(12) 0.1711(17) 0.2281(10) 0.030(4) Uani 1 1 d . . .
H9 H 0.0706 0.1555 0.1705 0.036 Uiso 1 1 calc R . .
C10 C 0.0965(13) 0.2382(16) 0.2901(10) 0.032(4) Uani 1 1 d . . .
H10 H 0.0250 0.2671 0.2726 0.038 Uiso 1 1 calc R . .
C11 C 0.1703(11) 0.2654(14) 0.3775(9) 0.023(3) Uani 1 1 d . . .
C12 C 0.2794(13) 0.2171(16) 0.4034(11) 0.033(4) Uani 1 1 d . . .
H12 H 0.3306 0.2315 0.4617 0.040 Uiso 1 1 calc R . .
C13 C 0.3104(12) 0.1473(14) 0.3411(11) 0.027(3) Uani 1 1 d . . .
H13 H 0.3812 0.1164 0.3579 0.033 Uiso 1 1 calc R . .
C14 C 0.2642(16) 0.0470(19) 0.1905(12) 0.043(4) Uani 1 1 d . . .
H14A H 0.2001 0.0149 0.1424 0.065 Uiso 1 1 calc R . .
H14B H 0.3084 -0.0229 0.2234 0.065 Uiso 1 1 calc R . .
H14C H 0.3053 0.0983 0.1658 0.065 Uiso 1 1 calc R . .
C15 C 0.1460(14) 0.3433(15) 0.4432(11) 0.032(4) Uani 1 1 d . . .
H15 H 0.2032 0.3266 0.5029 0.039 Uiso 1 1 calc R . .
C16 C 0.1549(15) 0.4836(18) 0.4207(13) 0.044(5) Uani 1 1 d . . .
H16A H 0.2304 0.5060 0.4387 0.067 Uiso 1 1 calc R . .
H16B H 0.1226 0.5359 0.4525 0.067 Uiso 1 1 calc R . .
H16C H 0.1172 0.4967 0.3569 0.067 Uiso 1 1 calc R . .
C17 C 0.0381(15) 0.311(2) 0.4475(13) 0.047(5) Uani 1 1 d . . .
H17A H -0.0176 0.3080 0.3875 0.071 Uiso 1 1 calc R . .
H17B H 0.0198 0.3743 0.4821 0.071 Uiso 1 1 calc R . .
H17C H 0.0432 0.2293 0.4758 0.071 Uiso 1 1 calc R . .
Cl3 Cl 0.4742(5) 0.2389(5) 0.6297(3) 0.0580(14) Uani 1 1 d . . .
O1 O 0.593(2) 0.403(3) 0.5555(16) 0.052(8) Uani 0.50 1 d P A -1
H1 H 0.5864 0.3854 0.6029 0.079 Uiso 0.50 1 calc PR A -1
C18 C 0.522(6) 0.486(8) 0.513(4) 0.079(19) Uani 0.50 1 d PU A -1
H18A H 0.5464 0.5679 0.5390 0.118 Uiso 0.50 1 calc PR A -1
H18B H 0.4541 0.4652 0.5167 0.118 Uiso 0.50 1 calc PR A -1
H18C H 0.5134 0.4863 0.4508 0.118 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
Os1 0.0211(3) 0.0271(4) 0.0216(3) -0.0012(3) 0.0080(2) -0.0003(3)
Cl1 0.039(2) 0.030(2) 0.035(2) -0.0067(17) 0.0178(17) 0.0011(18)
Cl2 0.0236(18) 0.031(2) 0.046(2) -0.0003(18) 0.0159(17) -0.0013(17)
P1 0.0231(19) 0.027(2) 0.0242(18) 0.0045(16) 0.0103(15) -0.0004(17)
N1 0.029(7) 0.042(9) 0.024(6) 0.004(6) 0.012(5) -0.005(6)
N2 0.032(7) 0.041(9) 0.033(7) 0.011(7) 0.010(6) -0.007(7)
N3 0.032(8) 0.052(11) 0.038(8) 0.016(7) 0.015(6) 0.012(7)
C1 0.030(8) 0.037(10) 0.020(7) 0.011(7) 0.015(6) 0.011(7)
C2 0.037(9) 0.032(11) 0.040(9) 0.008(8) 0.010(8) -0.002(8)
C3 0.027(8) 0.045(11) 0.029(8) 0.005(8) 0.007(7) 0.005(8)
C4 0.032(9) 0.035(10) 0.042(9) 0.017(8) 0.021(7) 0.000(8)
C5 0.044(10) 0.039(11) 0.036(9) 0.007(8) 0.017(8) 0.013(9)
C6 0.025(8) 0.047(11) 0.025(7) 0.013(8) 0.005(6) 0.010(8)
C7 0.063(12) 0.049(13) 0.027(8) -0.001(8) 0.021(8) 0.010(10)
C8 0.043(10) 0.028(9) 0.037(9) -0.004(7) 0.032(8) -0.004(8)
C9 0.019(7) 0.039(10) 0.026(8) 0.003(7) 0.001(6) 0.008(7)
C10 0.032(9) 0.028(10) 0.035(9) 0.011(7) 0.013(7) 0.008(7)
C11 0.018(7) 0.011(8) 0.032(8) -0.001(6) 0.001(6) -0.007(6)
C12 0.038(9) 0.027(10) 0.034(8) -0.001(7) 0.013(7) -0.021(8)
C13 0.028(8) 0.015(8) 0.046(9) 0.001(7) 0.022(7) -0.009(6)
C14 0.058(12) 0.040(12) 0.041(9) -0.011(9) 0.030(9) -0.005(10)
C15 0.046(10) 0.017(9) 0.038(9) 0.000(7) 0.022(8) -0.003(7)
C16 0.049(11) 0.035(11) 0.064(12) -0.015(9) 0.038(10) 0.000(9)
C17 0.051(11) 0.049(13) 0.056(11) -0.017(10) 0.037(10) -0.013(10)
Cl3 0.076(4) 0.049(3) 0.032(2) -0.007(2) 0.003(2) -0.020(3)
O1 0.047(15) 0.07(2) 0.032(13) -0.003(14) 0.006(12) -0.019(15)
C18 0.10(6) 0.11(5) 0.02(3) 0.04(3) 0.02(3) 0.03(4)
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'
Os Os -1.2165 7.6030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'