#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:30:52 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179899 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/95/7019584.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_7019584
loop_
_publ_author_name
'Bratsos, Ioannis'
'Mitri, Elisa'
'Ravalico, Francesco'
'Zangrando, Ennio'
'Gianferrara, Teresa'
'Bergamo, Alberta'
'Alessio, Enzo'
_publ_section_title
;
 New half sandwich Ru(ii) coordination compounds for anticancer activity.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7358
_journal_page_last               7371
_journal_paper_doi               10.1039/c2dt30654a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C12 H16 Cl N O2 Ru S3'
_chemical_formula_sum            'C12 H16 Cl N O2 Ru S3'
_chemical_formula_weight         438.96
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.524(5)
_cell_length_b                   14.026(3)
_cell_length_c                   12.357(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3037.2(13)
_computing_cell_refinement       'Denzo (Otwinowski & Minor 1997)'
_computing_data_collection       'Nonius Xpress'
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep3/windows (Farrugia,1997)'
_computing_publication_material  'Wingx 1.70.00 (Farrugia, 1999)'
_computing_structure_refinement  'SHELX97 (Sheldrick, 1998)'
_computing_structure_solution    'SHELX97 (Sheldrick, 1998)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type
'Enraf-Nonius dip1030 image plate diffractometer'
_diffrn_measurement_method       'φ-scans with narrow frames'
_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  0.0816
_diffrn_reflns_av_sigmaI/netI    0.0875
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15177
_diffrn_reflns_theta_full        27.09
_diffrn_reflns_theta_max         27.09
_diffrn_reflns_theta_min         3.20
_exptl_absorpt_coefficient_mu    1.619
_exptl_absorpt_correction_T_max  0.8327
_exptl_absorpt_correction_T_min  0.6397
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
Quadratic fit to sin(theta)/lambda - 18 parameters
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.920
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.898
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3309
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.898
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0405
_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)+(0.0521P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.1040
_reflns_number_gt                1589
_reflns_number_total             3309
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30654a.txt
_cod_data_source_block           7
_cod_original_sg_symbol_H-M      'P bca'
_cod_database_code               7019584
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, 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
Ru Ru 0.16454(3) 0.41419(3) 0.39001(3) 0.04796(16) Uani 1 1 d .
S1 S 0.26987(10) 0.51051(12) 0.39833(14) 0.0704(5) Uani 1 1 d .
S2 S 0.20437(10) 0.34712(10) 0.54525(12) 0.0607(4) Uani 1 1 d .
S3 S 0.10006(10) 0.52442(11) 0.48931(13) 0.0652(5) Uani 1 1 d .
Cl1 Cl 0.24211(10) 0.30698(12) 0.27896(13) 0.0751(5) Uani 1 1 d .
N1 N 0.0742(3) 0.3185(3) 0.3630(4) 0.0527(12) Uani 1 1 d .
O1 O 0.1161(2) 0.4696(3) 0.2451(3) 0.0630(11) Uani 1 1 d .
O2 O 0.0275(3) 0.4378(3) 0.1192(3) 0.0800(14) Uani 1 1 d .
C1 C 0.0571(3) 0.2401(4) 0.4210(5) 0.0585(15) Uani 1 1 d .
H1 H 0.0819 0.2296 0.4865 0.070 Uiso 1 1 calc R
C2 C 0.0038(4) 0.1751(4) 0.3857(5) 0.0652(17) Uani 1 1 d .
H2 H -0.0065 0.1209 0.4265 0.078 Uiso 1 1 calc R
C3 C -0.0340(3) 0.1905(5) 0.2908(5) 0.0693(18) Uani 1 1 d .
H3 H -0.0703 0.1470 0.2665 0.083 Uiso 1 1 calc R
C4 C -0.0179(3) 0.2710(4) 0.2314(5) 0.0604(16) Uani 1 1 d .
H4 H -0.0436 0.2832 0.1670 0.073 Uiso 1 1 calc R
C5 C 0.0370(3) 0.3336(4) 0.2691(4) 0.0511(14) Uani 1 1 d .
C6 C 0.0616(4) 0.4202(4) 0.2044(5) 0.0585(15) Uani 1 1 d .
C8 C 0.3324(4) 0.4426(6) 0.4919(6) 0.088(2) Uani 1 1 d .
H8A H 0.3566 0.3912 0.4522 0.105 Uiso 1 1 calc R
H8B H 0.3723 0.4845 0.5183 0.105 Uiso 1 1 calc R
C9 C 0.2915(4) 0.4024(5) 0.5846(6) 0.088(2) Uani 1 1 d .
H9A H 0.2807 0.4527 0.6362 0.105 Uiso 1 1 calc R
H9B H 0.3237 0.3557 0.6201 0.105 Uiso 1 1 calc R
C10 C 0.1388(4) 0.3936(5) 0.6463(5) 0.084(2) Uani 1 1 d .
H10A H 0.0931 0.3546 0.6460 0.100 Uiso 1 1 calc R
H10B H 0.1623 0.3872 0.7170 0.100 Uiso 1 1 calc R
C11 C 0.1170(4) 0.4915(5) 0.6310(5) 0.084(2) Uani 1 1 d .
H11A H 0.1569 0.5321 0.6600 0.100 Uiso 1 1 calc R
H11B H 0.0709 0.5037 0.6722 0.100 Uiso 1 1 calc R
C12 C 0.1615(4) 0.6300(4) 0.4796(6) 0.087(2) Uani 1 1 d .
H12A H 0.1502 0.6628 0.4124 0.105 Uiso 1 1 calc R
H12B H 0.1490 0.6729 0.5385 0.105 Uiso 1 1 calc R
C13 C 0.2451(5) 0.6096(4) 0.4833(5) 0.086(2) Uani 1 1 d .
H13A H 0.2599 0.5958 0.5573 0.103 Uiso 1 1 calc R
H13B H 0.2730 0.6657 0.4599 0.103 Uiso 1 1 calc R
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'
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'
Ru Ru -1.2594 0.8363 '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
N1 Ru O1 78.41(16)
N1 Ru S2 95.87(13)
O1 Ru S2 174.04(12)
N1 Ru S3 98.38(13)
O1 Ru S3 90.43(12)
S2 Ru S3 88.76(6)
N1 Ru S1 172.26(13)
O1 Ru S1 98.27(12)
S2 Ru S1 87.61(6)
S3 Ru S1 88.58(6)
N1 Ru Cl1 86.37(13)
O1 Ru Cl1 88.52(12)
S2 Ru Cl1 92.80(6)
S3 Ru Cl1 174.82(6)
S1 Ru Cl1 86.56(6)
C13 S1 C8 100.1(4)
C13 S1 Ru 106.7(3)
C8 S1 Ru 101.6(2)
C9 S2 C10 101.5(4)
C9 S2 Ru 108.5(2)
C10 S2 Ru 103.9(2)
C12 S3 C11 99.8(3)
C12 S3 Ru 102.8(2)
C11 S3 Ru 105.3(2)
C1 N1 C5 118.6(5)
C1 N1 Ru 127.2(4)
C5 N1 Ru 113.7(3)
C6 O1 Ru 115.4(3)
N1 C1 C2 121.5(6)
C3 C2 C1 119.9(6)
C2 C3 C4 119.2(6)
C3 C4 C5 118.9(6)
N1 C5 C4 121.8(5)
N1 C5 C6 116.2(5)
C4 C5 C6 121.9(5)
O2 C6 O1 125.9(5)
O2 C6 C5 118.1(6)
O1 C6 C5 116.0(5)
C9 C8 S1 113.3(5)
C8 C9 S2 112.0(5)
C11 C10 S2 114.9(5)
C10 C11 S3 114.1(5)
C13 C12 S3 114.8(4)
C12 C13 S1 111.6(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Ru N1 2.102(4)
Ru O1 2.129(4)
Ru S2 2.2476(16)
Ru S3 2.2743(16)
Ru S1 2.2897(17)
Ru Cl1 2.4480(16)
S1 C13 1.796(7)
S1 C8 1.856(7)
S2 C9 1.780(7)
S2 C10 1.817(7)
S3 C12 1.835(7)
S3 C11 1.836(7)
N1 C1 1.347(6)
N1 C5 1.348(6)
O1 C6 1.282(6)
O2 C6 1.236(6)
C1 C2 1.376(7)
C2 C3 1.364(8)
C3 C4 1.376(8)
C4 C5 1.383(7)
C5 C6 1.517(7)
C8 C9 1.464(9)
C10 C11 1.438(8)
C12 C13 1.492(9)
