#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:29:40 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179847 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/43/7014392.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_7014392
loop_
_publ_author_name
'Singh, Keisham Sarjit'
'Svitlyk, Volodymyr'
'Mozharivskyj, Yurij'
_publ_section_title
;
 Mono and dinuclear arene ruthenium(II) triazoles by 1,3-dipolar
 cycloadditions to a coordinated azide in ruthenium(II) compounds.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1020
_journal_page_last               1023
_journal_paper_doi               10.1039/c0dt00698j
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C21 H28 N3 O6 Ru'
_chemical_formula_weight         519.54
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.894(9)
_cell_angle_beta                 102.640(9)
_cell_angle_gamma                109.373(9)
_cell_formula_units_Z            2
_cell_length_a                   8.5202(10)
_cell_length_b                   11.2899(12)
_cell_length_c                   12.7502(14)
_cell_measurement_reflns_used    5995
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.30
_cell_measurement_theta_min      1.95
_cell_volume                     1108.3(2)
_computing_cell_refinement       X-Area
_computing_data_collection       X-Area
_computing_data_reduction        X-Red32
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'STOE IPDSII'
_diffrn_measurement_method       'omega scan'
_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  0.1771
_diffrn_reflns_av_sigmaI/netI    0.3413
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21097
_diffrn_reflns_theta_full        29.30
_diffrn_reflns_theta_max         29.30
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.749
_exptl_absorpt_correction_T_max  0.9529
_exptl_absorpt_correction_T_min  0.8502
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   X-red
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             534
_exptl_crystal_size_max          0.2815
_exptl_crystal_size_mid          0.2134
_exptl_crystal_size_min          0.1821
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       0.0009(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.664
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         5995
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.664
_refine_ls_R_factor_all          0.1758
_refine_ls_R_factor_gt           0.0536
_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/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0653
_refine_ls_wR_factor_ref         0.0850
_reflns_number_gt                2164
_reflns_number_total             5995
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT00698J.TXT
_cod_data_source_block           kss-4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7014392
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.75388(7) 0.83596(5) 0.58068(5) 0.03005(16) Uani 1 1 d . . .
N32 N 0.8372(6) 0.9987(4) 0.7047(4) 0.0359(14) Uani 1 1 d . . .
N33 N 0.9401(7) 1.1122(5) 0.7007(5) 0.0556(16) Uani 1 1 d . . .
O37 O 0.7853(6) 1.0328(5) 1.0088(4) 0.0763(17) Uani 1 1 d . . .
N31 N 0.8019(7) 0.9885(5) 0.7983(5) 0.0645(18) Uani 1 1 d . . .
O36 O 0.9271(9) 1.2395(5) 1.0287(5) 0.120(2) Uani 1 1 d . . .
C34 C 0.9691(8) 1.1854(6) 0.7987(6) 0.0531(19) Uani 1 1 d . . .
C35 C 0.8791(9) 1.1066(6) 0.8611(6) 0.0561(19) Uani 1 1 d . . .
C11 C 0.7279(5) 0.6507(4) 0.6214(5) 0.0444(18) Uani 1 1 d G . .
C12 C 0.7048(6) 0.6412(3) 0.5091(5) 0.049(2) Uani 1 1 d G . .
C13 C 0.5830(7) 0.6819(4) 0.4479(3) 0.052(2) Uani 1 1 d G . .
C14 C 0.4843(5) 0.7321(4) 0.4990(5) 0.055(2) Uani 1 1 d G . .
C15 C 0.5075(5) 0.7415(4) 0.6113(5) 0.050(2) Uani 1 1 d G . .
C16 C 0.6293(6) 0.7008(4) 0.6725(3) 0.053(2) Uani 1 1 d G . .
C36 C 0.8667(10) 1.1327(8) 0.9745(7) 0.071(2) Uani 1 1 d . . .
C26 C 0.6486(9) 0.7050(7) 0.7960(7) 0.077(3) Uani 1 1 d . . .
H26A H 0.6756 0.7911 0.8319 0.115 Uiso 1 1 calc R . .
H26B H 0.7398 0.6762 0.8262 0.115 Uiso 1 1 calc R . .
H26C H 0.5422 0.6504 0.8068 0.115 Uiso 1 1 calc R . .
C39 C 0.6454(11) 0.9289(8) 1.1309(7) 0.106(3) Uani 1 1 d . . .
H39A H 0.5292 0.9254 1.1040 0.159 Uiso 1 1 calc R . .
H39B H 0.6663 0.9213 1.2066 0.159 Uiso 1 1 calc R . .
H39C H 0.6611 0.8600 1.0892 0.159 Uiso 1 1 calc R . .
C22 C 0.8169(9) 0.5889(6) 0.4553(7) 0.088(3) Uani 1 1 d . . .
H22A H 0.7520 0.5432 0.3826 0.132 Uiso 1 1 calc R . .
H22B H 0.8528 0.5322 0.4975 0.132 Uiso 1 1 calc R . .
H22C H 0.9168 0.6584 0.4520 0.132 Uiso 1 1 calc R . .
C38 C 0.7677(11) 1.0522(8) 1.1201(7) 0.090(3) Uani 1 1 d . . .
H38A H 0.7231 1.1198 1.1312 0.108 Uiso 1 1 calc R . .
H38B H 0.8785 1.0750 1.1734 0.108 Uiso 1 1 calc R . .
C23 C 0.5589(10) 0.6774(7) 0.3253(6) 0.095(3) Uani 1 1 d . . .
H23A H 0.5494 0.7557 0.3075 0.142 Uiso 1 1 calc R . .
H23B H 0.4557 0.6068 0.2857 0.142 Uiso 1 1 calc R . .
H23C H 0.6566 0.6667 0.3055 0.142 Uiso 1 1 calc R . .
C24 C 0.3639(8) 0.7916(6) 0.4366(7) 0.086(3) Uani 1 1 d . . .
H24A H 0.2470 0.7318 0.4173 0.130 Uiso 1 1 calc R . .
H24B H 0.3964 0.8123 0.3714 0.130 Uiso 1 1 calc R . .
H24C H 0.3729 0.8681 0.4822 0.130 Uiso 1 1 calc R . .
C21 C 0.8737(8) 0.6171(6) 0.6886(7) 0.086(3) Uani 1 1 d . . .
H21A H 0.9759 0.6522 0.6646 0.128 Uiso 1 1 calc R . .
H21B H 0.8400 0.5258 0.6787 0.128 Uiso 1 1 calc R . .
H21C H 0.8967 0.6522 0.7646 0.128 Uiso 1 1 calc R . .
O46 O 1.1652(13) 1.3742(8) 0.9051(7) 0.220(6) Uani 1 1 d . . .
C25 C 0.4043(8) 0.8003(7) 0.6720(7) 0.095(3) Uani 1 1 d . . .
H25A H 0.3347 0.8326 0.6216 0.142 Uiso 1 1 calc R . .
H25B H 0.4830 0.8689 0.7303 0.142 Uiso 1 1 calc R . .
H25C H 0.3310 0.7358 0.7017 0.142 Uiso 1 1 calc R . .
C45 C 1.0717(18) 1.3238(8) 0.8277(10) 0.105(4) Uani 1 1 d . . .
O45 O 1.0328(12) 1.3914(8) 0.7658(10) 0.192(5) Uani 1 1 d . . .
C48 C 1.2823(17) 1.5571(9) 1.0327(10) 0.173(5) Uani 1 1 d . . .
H48A H 1.1914 1.5147 1.0643 0.260 Uiso 1 1 calc R . .
H48B H 1.3114 1.6479 1.0500 0.260 Uiso 1 1 calc R . .
H48C H 1.3820 1.5368 1.0617 0.260 Uiso 1 1 calc R . .
C47 C 1.2291(19) 1.5179(10) 0.9237(11) 0.223(8) Uani 1 1 d . . .
H47A H 1.3237 1.5511 0.8912 0.268 Uiso 1 1 calc R . .
H47B H 1.1370 1.5466 0.8919 0.268 Uiso 1 1 calc R . .
O1 O 1.0213(4) 0.8918(3) 0.5868(3) 0.0352(11) Uani 1 1 d . . .
O2 O 0.7773(4) 0.9666(3) 0.4712(3) 0.0362(11) Uani 1 1 d . . .
C01 C 1.0688(7) 0.9785(5) 0.5318(5) 0.0282(14) Uani 1 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'
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
N32 Ru1 O2 85.56(17) . . ?
N32 Ru1 O1 84.32(17) . . ?
O2 Ru1 O1 78.66(14) . . ?
N32 Ru1 C13 159.2(2) . . ?
O2 Ru1 C13 90.36(15) . . ?
O1 Ru1 C13 114.85(18) . . ?
N32 Ru1 C14 122.1(2) . . ?
O2 Ru1 C14 92.52(16) . . ?
O1 Ru1 C14 151.7(2) . . ?
C13 Ru1 C14 37.61(6) . . ?
N32 Ru1 C12 157.4(2) . . ?
O2 Ru1 C12 115.40(18) . . ?
O1 Ru1 C12 91.51(14) . . ?
C13 Ru1 C12 37.60(6) . . ?
C14 Ru1 C12 67.86(8) . . ?
N32 Ru1 C15 96.77(17) . . ?
O2 Ru1 C15 120.27(19) . . ?
O1 Ru1 C15 161.07(18) . . ?
C13 Ru1 C15 67.85(8) . . ?
C14 Ru1 C15 37.59(6) . . ?
C12 Ru1 C15 80.22(7) . . ?
N32 Ru1 C11 120.6(2) . . ?
O2 Ru1 C11 152.70(19) . . ?
O1 Ru1 C11 95.31(14) . . ?
C13 Ru1 C11 67.83(8) . . ?
C14 Ru1 C11 80.22(7) . . ?
C12 Ru1 C11 37.57(6) . . ?
C15 Ru1 C11 67.79(8) . . ?
N32 Ru1 C16 96.14(17) . . ?
O2 Ru1 C16 157.83(18) . . ?
O1 Ru1 C16 123.51(18) . . ?
C13 Ru1 C16 80.22(7) . . ?
C14 Ru1 C16 67.82(8) . . ?
C12 Ru1 C16 67.80(8) . . ?
C15 Ru1 C16 37.56(6) . . ?
C11 Ru1 C16 37.55(6) . . ?
N31 N32 N33 114.4(5) . . ?
N31 N32 Ru1 120.4(4) . . ?
N33 N32 Ru1 124.8(4) . . ?
N32 N33 C34 105.5(5) . . ?
C36 O37 C38 117.1(6) . . ?
N32 N31 C35 106.2(5) . . ?
N33 C34 C35 107.4(6) . . ?
N33 C34 C45 123.9(7) . . ?
C35 C34 C45 128.7(7) . . ?
N31 C35 C34 106.4(7) . . ?
N31 C35 C36 121.8(7) . . ?
C34 C35 C36 131.7(7) . . ?
C12 C11 C16 120.0 . . ?
C12 C11 C21 119.1(5) . . ?
C16 C11 C21 120.7(5) . . ?
C12 C11 Ru1 71.14(13) . . ?
C16 C11 Ru1 71.24(13) . . ?
C21 C11 Ru1 125.2(3) . . ?
C11 C12 C13 120.0 . . ?
C11 C12 C22 119.1(5) . . ?
C13 C12 C22 120.9(5) . . ?
C11 C12 Ru1 71.28(14) . . ?
C13 C12 Ru1 71.14(13) . . ?
C22 C12 Ru1 128.9(3) . . ?
C14 C13 C12 120.0 . . ?
C14 C13 C23 118.6(5) . . ?
C12 C13 C23 121.3(5) . . ?
C14 C13 Ru1 71.21(13) . . ?
C12 C13 Ru1 71.25(13) . . ?
C23 C13 Ru1 128.1(3) . . ?
C13 C14 C15 120.0 . . ?
C13 C14 C24 121.3(5) . . ?
C15 C14 C24 118.4(5) . . ?
C13 C14 Ru1 71.18(13) . . ?
C15 C14 Ru1 71.27(14) . . ?
C24 C14 Ru1 124.1(3) . . ?
C14 C15 C16 120.0 . . ?
C14 C15 C25 121.7(5) . . ?
C16 C15 C25 118.3(5) . . ?
C14 C15 Ru1 71.14(14) . . ?
C16 C15 Ru1 71.27(13) . . ?
C25 C15 Ru1 128.6(3) . . ?
C15 C16 C11 120.0 . . ?
C15 C16 C26 120.0(5) . . ?
C11 C16 C26 120.0(5) . . ?
C15 C16 Ru1 71.16(13) . . ?
C11 C16 Ru1 71.21(12) . . ?
C26 C16 Ru1 132.8(3) . . ?
O36 C36 O37 123.7(8) . . ?
O36 C36 C35 122.0(8) . . ?
O37 C36 C35 114.3(7) . . ?
O37 C38 C39 105.6(6) . . ?
C45 O46 C47 116.4(13) . . ?
O46 C45 O45 115.5(11) . . ?
O46 C45 C34 126.1(13) . . ?
O45 C45 C34 117.7(13) . . ?
C48 C47 O46 105.5(12) . . ?
C01 O1 Ru1 112.6(3) . . ?
C01 O2 Ru1 112.9(4) 2_776 . ?
O2 C01 O1 124.5(5) 2_776 . ?
O2 C01 C01 117.9(7) 2_776 2_776 ?
O1 C01 C01 117.6(6) . 2_776 ?
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 N32 2.104(5) . ?
Ru1 O2 2.125(4) . ?
Ru1 O1 2.134(3) . ?
Ru1 C13 2.156(4) . ?
Ru1 C14 2.156(4) . ?
Ru1 C12 2.157(3) . ?
Ru1 C15 2.158(4) . ?
Ru1 C11 2.159(4) . ?
Ru1 C16 2.159(4) . ?
N32 N31 1.300(7) . ?
N32 N33 1.305(6) . ?
N33 C34 1.349(7) . ?
O37 C36 1.289(8) . ?
O37 C38 1.461(8) . ?
N31 C35 1.349(7) . ?
O36 C36 1.207(7) . ?
C34 C35 1.405(8) . ?
C34 C45 1.475(10) . ?
C35 C36 1.479(9) . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C11 C21 1.527(7) . ?
C12 C13 1.3900 . ?
C12 C22 1.519(7) . ?
C13 C14 1.3900 . ?
C13 C23 1.525(8) . ?
C14 C15 1.3900 . ?
C14 C24 1.532(7) . ?
C15 C16 1.3900 . ?
C15 C25 1.547(7) . ?
C16 C26 1.541(8) . ?
C39 C38 1.477(9) . ?
O46 C45 1.082(13) . ?
O46 C47 1.505(13) . ?
C45 O45 1.222(14) . ?
C48 C47 1.341(13) . ?
O1 C01 1.271(6) . ?
O2 C01 1.262(6) 2_776 ?
C01 O2 1.262(6) 2_776 ?
C01 C01 1.520(11) 2_776 ?
