#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:17:41 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179808 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/04/7010494.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_7010494
loop_
_publ_author_name
'Price, Clayton'
'Shipman, Michelle A.'
'Gummerson, Sarah L.'
'Houlton, Andrew'
'Clegg, William'
'Elsegood, Mark R. J.'
_publ_section_title
;
 Ruthenium--carbon bond formation via cyclometallation of a nucleobase
;
_journal_issue                   4
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              353
_journal_paper_doi               10.1039/b009766g
_journal_year                    2001
_chemical_formula_sum            'C11 H25 Cl2 N7 O4 Ru S'
_chemical_formula_weight         523.41
_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 and some NH2 and H2O H-coords refined'
_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                   16.4932(10)
_cell_length_b                   11.5769(8)
_cell_length_c                   19.8969(13)
_cell_measurement_reflns_used    13990
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      28.41
_cell_measurement_theta_min      2.05
_cell_volume                     3799.1(4)
_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 0.896
_diffrn_measured_fraction_theta_max 0.845
_diffrn_measurement_device_type  'Bruker SMART CCD diffractometer'
_diffrn_measurement_method       'ω rotation 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  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22124
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.58
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.250
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_correction_T_min  0.679
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.830
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'long block'
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       0.00063(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         4535
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0277P)²+7.3347P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0760
_refine_ls_wR_factor_ref         0.0795
_reflns_number_gt                3951
_reflns_number_total             4535
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b009766g.txt
_cod_data_source_block           ah20
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0277P)^2^+7.3347P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0277P)^2^+7.3347P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7010494
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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_assembly
_atom_site_disorder_group
Ru1 Ru 0.087034(14) 0.151962(19) 0.130027(11) 0.01701(8) Uani 1 d . . .
Cl1 Cl 0.22369(5) 0.18697(7) 0.16786(4) 0.03012(18) Uani 1 d . . .
Cl2 Cl -0.04392(4) 0.09819(6) 0.08263(4) 0.02244(16) Uani 1 d . . .
N1 N 0.09666(16) 0.6496(2) -0.01921(14) 0.0246(6) Uani 1 d . . .
H1 H 0.0892 0.7236 -0.0274 0.030 Uiso 1 calc R . .
C2 C 0.13409(18) 0.5863(3) -0.06798(15) 0.0224(6) Uani 1 d . . .
N2 N 0.1597(2) 0.6438(3) -0.12242(16) 0.0337(7) Uani 1 d . . .
H2A H 0.179(3) 0.605(4) -0.152(2) 0.040 Uiso 1 d . . .
H2B H 0.163(3) 0.716(4) -0.120(2) 0.040 Uiso 1 d . . .
N3 N 0.14675(15) 0.4736(2) -0.06305(12) 0.0206(5) Uani 1 d . . .
C4 C 0.12083(17) 0.4301(2) -0.00344(14) 0.0175(6) Uani 1 d . . .
C5 C 0.08822(18) 0.4886(2) 0.04942(14) 0.0188(6) Uani 1 d . . .
C6 C 0.06892(18) 0.6075(3) 0.04285(16) 0.0228(6) Uani 1 d . . .
O6 O 0.03257(15) 0.67042(18) 0.08229(12) 0.0309(5) Uani 1 d . . .
N7 N 0.07125(15) 0.40769(19) 0.09901(12) 0.0183(5) Uani 1 d . . .
H7 H 0.0498 0.4244 0.1383 0.022 Uiso 1 calc R . .
C8 C 0.09194(17) 0.3002(2) 0.07914(14) 0.0172(5) Uani 1 d . . .
N9 N 0.12311(15) 0.31478(19) 0.01480(12) 0.0182(5) Uani 1 d . . .
C10 C 0.1431(2) 0.2217(3) -0.03196(15) 0.0253(7) Uani 1 d . . .
H10A H 0.1770 0.2535 -0.0686 0.030 Uiso 1 calc R . .
H10B H 0.0924 0.1923 -0.0523 0.030 Uiso 1 calc R . .
C11 C 0.1873(2) 0.1227(3) -0.00011(16) 0.0257(7) Uani 1 d . . .
H11A H 0.2071 0.0698 -0.0356 0.031 Uiso 1 calc R . .
H11B H 0.2351 0.1524 0.0246 0.031 Uiso 1 calc R . .
N12 N 0.13517(15) 0.0590(2) 0.04610(12) 0.0200(5) Uani 1 d . . .
H12 H 0.0905 0.0361 0.0209 0.024 Uiso 1 calc R . .
C13 C 0.1722(2) -0.0488(3) 0.07165(17) 0.0280(7) Uani 1 d . . .
H13A H 0.2245 -0.0314 0.0939 0.034 Uiso 1 calc R . .
H13B H 0.1829 -0.1024 0.0339 0.034 Uiso 1 calc R . .
C14 C 0.1152(2) -0.1038(3) 0.12078(18) 0.0310(7) Uani 1 d . . .
H14A H 0.0648 -0.1272 0.0976 0.037 Uiso 1 calc R . .
H14B H 0.1405 -0.1737 0.1403 0.037 Uiso 1 calc R . .
N15 N 0.09625(18) -0.0204(2) 0.17470(15) 0.0260(6) Uani 1 d . . .
H15A H 0.055(2) -0.045(3) 0.1958(19) 0.031 Uiso 1 d . . .
H15B H 0.138(2) -0.018(3) 0.2043(18) 0.031 Uiso 1 d . . .
S1 S 0.03572(5) 0.23042(7) 0.22216(4) 0.02392(17) Uani 1 d . . .
O1 O 0.02233(19) 0.3583(2) 0.22779(12) 0.0445(7) Uani 1 d . . .
C16 C 0.0934(2) 0.1937(5) 0.29512(17) 0.0512(12) Uani 1 d . . .
H16A H 0.1480 0.2266 0.2913 0.077 Uiso 1 calc R . .
H16B H 0.0973 0.1095 0.2989 0.077 Uiso 1 calc R . .
H16C H 0.0667 0.2249 0.3352 0.077 Uiso 1 calc R . .
C17 C -0.0582(2) 0.1657(3) 0.24733(16) 0.0265(7) Uani 1 d . . .
H17A H -0.0706 0.1881 0.2937 0.040 Uiso 1 calc R . .
H17B H -0.0536 0.0815 0.2445 0.040 Uiso 1 calc R . .
H17C H -0.1017 0.1923 0.2176 0.040 Uiso 1 calc R . .
O1W O 0.2786(2) 0.3807(4) -0.1409(2) 0.0840(12) Uani 1 d . . .
O2W O 0.2491(2) 0.5734(3) -0.24388(18) 0.0581(9) Uani 1 d D . .
H2WB H 0.273(4) 0.527(5) -0.231(3) 0.087 Uiso 1 d D . .
H2WA H 0.268(4) 0.619(4) -0.262(3) 0.087 Uiso 1 d 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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 Ru1 N12 91.23(10) . . ?
C8 Ru1 N15 170.93(11) . . ?
N12 Ru1 N15 80.38(10) . . ?
C8 Ru1 S1 94.75(8) . . ?
N12 Ru1 S1 174.00(7) . . ?
N15 Ru1 S1 93.68(8) . . ?
C8 Ru1 Cl1 88.62(8) . . ?
N12 Ru1 Cl1 88.92(7) . . ?
N15 Ru1 Cl1 87.79(8) . . ?
S1 Ru1 Cl1 91.71(3) . . ?
C8 Ru1 Cl2 93.40(8) . . ?
N12 Ru1 Cl2 84.17(7) . . ?
N15 Ru1 Cl2 89.19(8) . . ?
S1 Ru1 Cl2 94.96(3) . . ?
Cl1 Ru1 Cl2 172.84(3) . . ?
C2 N1 C6 125.9(3) . . ?
N3 C2 N2 120.0(3) . . ?
N3 C2 N1 123.2(3) . . ?
N2 C2 N1 116.8(3) . . ?
C2 N3 C4 112.3(3) . . ?
N3 C4 C5 127.9(3) . . ?
N3 C4 N9 125.3(3) . . ?
C5 C4 N9 106.8(2) . . ?
C4 C5 N7 107.0(2) . . ?
C4 C5 C6 120.0(3) . . ?
N7 C5 C6 132.4(3) . . ?
O6 C6 N1 121.0(3) . . ?
O6 C6 C5 128.8(3) . . ?
N1 C6 C5 110.2(3) . . ?
C8 N7 C5 111.3(2) . . ?
N7 C8 N9 104.6(2) . . ?
N7 C8 Ru1 129.4(2) . . ?
N9 C8 Ru1 125.9(2) . . ?
C4 N9 C8 110.4(2) . . ?
C4 N9 C10 123.4(2) . . ?
C8 N9 C10 125.5(2) . . ?
N9 C10 C11 113.9(3) . . ?
N12 C11 C10 111.5(3) . . ?
C11 N12 C13 113.5(2) . . ?
C11 N12 Ru1 117.19(18) . . ?
C13 N12 Ru1 108.03(18) . . ?
N12 C13 C14 108.9(3) . . ?
N15 C14 C13 109.2(3) . . ?
C14 N15 Ru1 108.41(19) . . ?
O1 S1 C16 104.6(2) . . ?
O1 S1 C17 105.32(16) . . ?
C16 S1 C17 97.68(17) . . ?
O1 S1 Ru1 121.52(10) . . ?
C16 S1 Ru1 111.81(15) . . ?
C17 S1 Ru1 112.98(11) . . ?
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
Ru1 C8 1.994(3) . ?
Ru1 N12 2.139(2) . ?
Ru1 N15 2.189(3) . ?
Ru1 S1 2.2139(8) . ?
Ru1 Cl1 2.4105(8) . ?
Ru1 Cl2 2.4375(8) . ?
N1 C2 1.364(4) . ?
N1 C6 1.404(4) . ?
C2 N3 1.325(4) . ?
C2 N2 1.340(4) . ?
N3 C4 1.358(4) . ?
C4 C5 1.362(4) . ?
C4 N9 1.384(3) . ?
C5 N7 1.389(4) . ?
C5 C6 1.419(4) . ?
C6 O6 1.227(4) . ?
N7 C8 1.349(4) . ?
C8 N9 1.390(3) . ?
N9 C10 1.462(4) . ?
C10 C11 1.499(4) . ?
C11 N12 1.459(4) . ?
N12 C13 1.481(4) . ?
C13 C14 1.498(5) . ?
C14 N15 1.477(4) . ?
S1 O1 1.501(3) . ?
S1 C16 1.787(4) . ?
S1 C17 1.792(3) . ?
