#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/10/7011072.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_7011072
loop_
_publ_author_name
'Yan Z. Voloshin'
'Oleg A. Varzatskii'
'Tatyana E. Kron'
'Vitaly K. Belsky'
'Valery E. Zavodnik'
'Nataly G. Strizhakova'
'Victor A. Nadtochenko'
'Vyacheslav A. Smirnov'
_publ_section_title
;
 Encapsulation of ruthenium(II) with macrobicyclic
 dioxime-functionalized ligands: on the way to new types of
 DNA-cleaving agents and probes
;
_journal_issue                   6
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              1203
_journal_page_last               1211
_journal_paper_doi               10.1039/b107172f
_journal_year                    2002
_chemical_formula_sum            'C25 H24 B N3 O6 Ru0.5'
_chemical_formula_weight         523.82
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 120.99(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.654(2)
_cell_length_b                   25.336(4)
_cell_length_c                   13.483(1)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.7
_cell_measurement_theta_min      11.8
_cell_volume                     5169.9(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.362
_diffrn_measured_fraction_theta_max 0.362
_diffrn_measurement_device_type  CAD4
_diffrn_measurement_method       theta/2theta
_diffrn_radiation_monochromator  filter
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0180
_diffrn_reflns_av_sigmaI/netI    0.0178
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3931
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        .9
_diffrn_standards_interval_time  100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.369
_exptl_absorpt_correction_T_max  0.9038
_exptl_absorpt_correction_T_min  0.8429
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prizm
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       0.00093(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         3757
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.624
_refine_ls_shift/su_mean         0.052
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0561P)²+3.1626P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0837
_reflns_number_gt                3757
_reflns_number_total             3757
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b107172f.txt
_cod_data_source_block           No6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0561P)^2^+3.1626P] 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^)+(0.0561P)^2^+3.1626P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5169.9(11)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C25 H24 B N3 O6 Ru0.50'
_cod_database_code               7011072
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru 0.5000 0.719473(10) 0.2500 0.03445(10) Uani 1 d S . .
O1 O 0.42823(13) 0.66405(7) 0.37748(16) 0.0482(4) Uani 1 d . . .
O2 O 0.53196(12) 0.73799(7) 0.48489(15) 0.0473(4) Uani 1 d . . .
O3 O 0.37922(12) 0.75744(7) 0.32654(15) 0.0459(4) Uani 1 d . . .
N1 N 0.45860(14) 0.65867(8) 0.30247(18) 0.0417(4) Uani 1 d . . .
N2 N 0.56669(13) 0.74192(8) 0.41459(17) 0.0407(4) Uani 1 d . . .
N3 N 0.40029(14) 0.76010(8) 0.24194(17) 0.0399(4) Uani 1 d . . .
B1 B 0.4372(2) 0.71982(12) 0.4238(2) 0.0441(6) Uani 1 d . . .
C1 C 0.47961(17) 0.61172(9) 0.2846(2) 0.0439(6) Uani 1 d . . .
O4 O 0.45932(13) 0.56748(7) 0.32172(18) 0.0533(5) Uani 1 d . . .
C2 C 0.5270(2) 0.53162(10) 0.3885(2) 0.0514(7) Uani 1 d . . .
C3 C 0.6109(3) 0.54759(18) 0.4637(4) 0.0775(10) Uani 1 d . . .
C4 C 0.6724(4) 0.5084(3) 0.5300(5) 0.1124(19) Uani 1 d . . .
C5 C 0.6484(5) 0.4570(3) 0.5212(6) 0.120(2) Uani 1 d . . .
C6 C 0.5632(5) 0.44263(17) 0.4447(5) 0.1014(18) Uani 1 d . . .
C7 C 0.5023(3) 0.47978(12) 0.3782(3) 0.0688(9) Uani 1 d . . .
C8 C 0.63261(16) 0.77419(9) 0.4441(2) 0.0422(5) Uani 1 d . . .
O5 O 0.67600(13) 0.79953(8) 0.54752(15) 0.0544(5) Uani 1 d . . .
C9 C 0.66055(19) 0.85364(12) 0.5431(3) 0.0576(7) Uani 1 d . . .
C10 C 0.5819(3) 0.87493(17) 0.4579(5) 0.1171(19) Uani 1 d . . .
C11 C 0.5728(4) 0.9299(2) 0.4512(6) 0.155(3) Uani 1 d . . .
C12 C 0.6403(5) 0.9595(2) 0.5362(8) 0.174(3) Uani 1 d . . .
C13 C 0.7161(4) 0.9375(2) 0.6216(5) 0.124(2) Uani 1 d . . .
C14 C 0.7270(2) 0.88416(14) 0.6241(3) 0.0718(9) Uani 1 d . . .
C15 C 0.34361(15) 0.78103(9) 0.1426(2) 0.0405(5) Uani 1 d . . .
O6 O 0.26558(11) 0.80338(7) 0.11232(16) 0.0494(4) Uani 1 d . . .
C16 C 0.26011(17) 0.83765(10) 0.1905(2) 0.0499(6) Uani 1 d . . .
C17 C 0.1886(2) 0.83357(14) 0.2015(3) 0.0666(8) Uani 1 d . . .
C18 C 0.1788(3) 0.86839(18) 0.2739(4) 0.0828(11) Uani 1 d . . .
C19 C 0.2401(3) 0.90598(17) 0.3322(4) 0.0976(14) Uani 1 d . . .
C20 C 0.3122(4) 0.9100(2) 0.3194(6) 0.125(2) Uani 1 d . . .
C21 C 0.3225(3) 0.87535(16) 0.2477(5) 0.0981(15) Uani 1 d . . .
C22 C 0.4059(2) 0.71990(12) 0.5151(3) 0.0539(6) Uani 1 d . . .
C23 C 0.3945(3) 0.77447(14) 0.5526(3) 0.0642(8) Uani 1 d . . .
C24 C 0.3677(3) 0.7740(2) 0.6431(4) 0.0872(13) Uani 1 d . . .
C25 C 0.3556(6) 0.8281(4) 0.6780(9) 0.145(3) Uani 1 d . . .
H3 H 0.625(2) 0.5795(16) 0.466(3) 0.075(12) Uiso 1 d . . .
H4 H 0.722(3) 0.5245(18) 0.568(4) 0.088(15) Uiso 1 d . . .
H5 H 0.687(3) 0.436(2) 0.572(5) 0.130(18) Uiso 1 d . . .
H6 H 0.546(3) 0.409(2) 0.434(4) 0.123(18) Uiso 1 d . . .
H7 H 0.446(3) 0.4709(16) 0.324(3) 0.087(14) Uiso 1 d . . .
H10 H 0.5383 0.8616 0.3815 0.168 Uiso 1 d . . .
H11 H 0.5188 0.9370 0.3758 0.120 Uiso 1 d . . .
H12 H 0.6489 0.9973 0.5292 0.123 Uiso 1 d . . .
H13 H 0.7682 0.9549 0.6798 0.109 Uiso 1 d . . .
H14 H 0.7797 0.8659 0.6780 0.065 Uiso 1 d . . .
H17 H 0.149(3) 0.8041(17) 0.167(4) 0.095(13) Uiso 1 d . . .
H18 H 0.126(3) 0.8597(17) 0.276(3) 0.095(13) Uiso 1 d . . .
H19 H 0.239(3) 0.9341(18) 0.389(4) 0.106(13) Uiso 1 d . . .
H20 H 0.355(3) 0.942(2) 0.345(4) 0.128(17) Uiso 1 d . . .
H21 H 0.376(3) 0.8813(18) 0.236(4) 0.116(15) Uiso 1 d . . .
H221 H 0.453(2) 0.7006(13) 0.583(3) 0.058(8) Uiso 1 d . . .
H222 H 0.353(2) 0.7019(13) 0.482(3) 0.059(9) Uiso 1 d . . .
H231 H 0.446(2) 0.7955(14) 0.585(3) 0.072(10) Uiso 1 d . . .
H232 H 0.345(3) 0.7926(15) 0.478(3) 0.081(11) Uiso 1 d . . .
H241 H 0.413(3) 0.7519(17) 0.712(4) 0.086(12) Uiso 1 d . . .
H242 H 0.317(3) 0.754(2) 0.617(4) 0.100(15) Uiso 1 d . . .
H251 H 0.325(4) 0.827(3) 0.719(6) 0.17(2) Uiso 1 d . . .
H252 H 0.424(4) 0.847(2) 0.721(5) 0.16(2) Uiso 1 d . . .
H253 H 0.327(6) 0.843(3) 0.633(7) 0.17(4) Uiso 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'
O O 0.0106 0.0060 '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
N1 Ru N1 78.20(11) 2_655 . ?
N1 Ru N2 120.35(9) 2_655 . ?
N1 Ru N2 86.51(9) . . ?
N1 Ru N2 86.51(8) 2_655 2_655 ?
N1 Ru N2 120.35(9) . 2_655 ?
N2 Ru N2 146.72(12) . 2_655 ?
N1 Ru N3 86.75(8) 2_655 2_655 ?
N1 Ru N3 149.12(9) . 2_655 ?
N2 Ru N3 78.02(8) . 2_655 ?
N2 Ru N3 84.94(8) 2_655 2_655 ?
N1 Ru N3 149.12(9) 2_655 . ?
N1 Ru N3 86.75(8) . . ?
N2 Ru N3 84.94(8) . . ?
N2 Ru N3 78.02(8) 2_655 . ?
N3 Ru N3 117.81(12) 2_655 . ?
N1 O1 B1 113.38(18) . . ?
N2 O2 B1 114.16(18) . . ?
N3 O3 B1 113.50(18) . . ?
C1 N1 O1 118.85(19) . . ?
C1 N1 Ru 116.71(16) . . ?
O1 N1 Ru 122.70(14) . . ?
C8 N2 O2 118.68(19) . . ?
C8 N2 Ru 116.27(16) . . ?
O2 N2 Ru 122.18(15) . . ?
C15 N3 O3 118.8(2) . . ?
C15 N3 Ru 117.12(17) . . ?
O3 N3 Ru 122.64(14) . . ?
O2 B1 O3 110.3(2) . . ?
O2 B1 O1 111.1(2) . . ?
O3 B1 O1 110.4(2) . . ?
O2 B1 C22 107.9(2) . . ?
O3 B1 C22 108.7(2) . . ?
O1 B1 C22 108.4(2) . . ?
N1 C1 O4 122.2(2) . . ?
N1 C1 C1 113.81(14) . 2_655 ?
O4 C1 C1 123.82(13) . 2_655 ?
C1 O4 C2 118.4(2) . . ?
C3 C2 C7 122.1(3) . . ?
C3 C2 O4 122.0(3) . . ?
C7 C2 O4 115.9(3) . . ?
C2 C3 C4 117.0(5) . . ?
C5 C4 C3 121.3(6) . . ?
C4 C5 C6 119.8(5) . . ?
C7 C6 C5 120.2(5) . . ?
C6 C7 C2 119.6(5) . . ?
N2 C8 O5 123.5(2) . . ?
N2 C8 C15 114.5(2) . 2_655 ?
O5 C8 C15 122.0(2) . 2_655 ?
C8 O5 C9 115.3(2) . . ?
C14 C9 C10 122.0(3) . . ?
C14 C9 O5 117.2(3) . . ?
C10 C9 O5 120.8(3) . . ?
C9 C10 C11 118.5(4) . . ?
C12 C11 C10 117.9(5) . . ?
C13 C12 C11 122.4(5) . . ?
C14 C13 C12 119.6(4) . . ?
C9 C14 C13 119.4(4) . . ?
N3 C15 O6 127.5(2) . . ?
N3 C15 C8 113.2(2) . 2_655 ?
O6 C15 C8 119.0(2) . 2_655 ?
C15 O6 C16 119.17(19) . . ?
C17 C16 C21 121.6(3) . . ?
C17 C16 O6 117.6(3) . . ?
C21 C16 O6 120.7(3) . . ?
C16 C17 C18 119.3(3) . . ?
C19 C18 C17 120.3(4) . . ?
C18 C19 C20 119.7(4) . . ?
C19 C20 C21 120.2(4) . . ?
C16 C21 C20 118.8(4) . . ?
C23 C22 B1 114.7(2) . . ?
C24 C23 C22 114.2(3) . . ?
C25 C24 C23 113.5(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
Ru N1 1.985(2) 2_655 ?
Ru N1 1.985(2) . ?
Ru N2 1.986(2) . ?
Ru N2 1.986(2) 2_655 ?
Ru N3 1.993(2) 2_655 ?
Ru N3 1.993(2) . ?
O1 N1 1.374(3) . ?
O1 B1 1.520(3) . ?
O2 N2 1.372(3) . ?
O2 B1 1.506(4) . ?
O3 N3 1.372(3) . ?
O3 B1 1.514(3) . ?
N1 C1 1.305(3) . ?
N2 C8 1.305(3) . ?
N3 C15 1.302(3) . ?
B1 C22 1.588(4) . ?
C1 O4 1.349(3) . ?
C1 C1 1.441(5) 2_655 ?
O4 C2 1.399(3) . ?
C2 C3 1.357(5) . ?
C2 C7 1.368(4) . ?
C3 C4 1.402(7) . ?
C4 C5 1.354(9) . ?
C5 C6 1.364(9) . ?
C6 C7 1.362(6) . ?
C8 O5 1.358(3) . ?
C8 C15 1.442(3) 2_655 ?
O5 C9 1.393(4) . ?
C9 C14 1.359(4) . ?
C9 C10 1.377(5) . ?
C10 C11 1.398(7) . ?
C11 C12 1.375(8) . ?
C12 C13 1.357(8) . ?
C13 C14 1.362(6) . ?
C15 O6 1.344(3) . ?
C15 C8 1.442(3) 2_655 ?
O6 C16 1.407(3) . ?
C16 C17 1.349(4) . ?
C16 C21 1.359(5) . ?
C17 C18 1.391(5) . ?
C18 C19 1.349(6) . ?
C19 C20 1.375(7) . ?
C20 C21 1.385(6) . ?
C22 C23 1.521(4) . ?
C23 C24 1.520(5) . ?
C24 C25 1.499(9) . ?
