#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:29:40 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179847 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/43/7014393.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_7014393
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            'C27 H33 N3 O6 Ru'
_chemical_formula_weight         596.63
_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                111.292(3)
_cell_angle_beta                 92.407(4)
_cell_angle_gamma                109.007(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4032(4)
_cell_length_b                   11.5596(5)
_cell_length_c                   14.4230(6)
_cell_measurement_reflns_used    7347
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.29
_cell_measurement_theta_min      1.54
_cell_volume                     1358.04(11)
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0614
_diffrn_reflns_av_sigmaI/netI    0.0638
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            51183
_diffrn_reflns_theta_full        29.29
_diffrn_reflns_theta_max         29.29
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.622
_exptl_absorpt_correction_T_max  0.9096
_exptl_absorpt_correction_T_min  0.7882
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   X-Red
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.25428
_exptl_crystal_size_mid          0.16292
_exptl_crystal_size_min          0.15360
_refine_diff_density_max         0.818
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.0040(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.919
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         7347
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.919
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.071
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0497P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0946
_reflns_number_gt                5306
_reflns_number_total             7347
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT00698J.TXT
_cod_data_source_block           KSS-6
_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_cell_volume        1358.04(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7014393
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 0.73499(3) 0.90270(3) 0.13101(2) 0.03699(9) Uani 1 1 d . . .
C11 C 0.7084(2) 1.03769(16) 0.06376(16) 0.0481(8) Uani 1 1 d G . .
C12 C 0.6203(2) 1.04085(16) 0.13896(14) 0.0494(8) Uani 1 1 d G . .
C13 C 0.5151(2) 0.9228(2) 0.13709(15) 0.0522(8) Uani 1 1 d G . .
C14 C 0.4981(2) 0.80165(17) 0.06001(17) 0.0524(8) Uani 1 1 d G . .
C15 C 0.5863(2) 0.79849(16) -0.01520(14) 0.0523(8) Uani 1 1 d G . .
C16 C 0.6915(2) 0.9165(2) -0.01333(14) 0.0508(8) Uani 1 1 d G . .
C21 C 0.8238(4) 1.1693(4) 0.0655(3) 0.0688(11) Uani 1 1 d . . .
H21A H 0.7705 1.2259 0.0617 0.103 Uiso 1 1 calc R . .
H21B H 0.8749 1.1500 0.0086 0.103 Uiso 1 1 calc R . .
H21C H 0.8979 1.2136 0.1270 0.103 Uiso 1 1 calc R . .
C22 C 0.6428(5) 1.1768(4) 0.2250(3) 0.0732(11) Uani 1 1 d . . .
H22A H 0.5836 1.1621 0.2751 0.110 Uiso 1 1 calc R . .
H22B H 0.6098 1.2300 0.1976 0.110 Uiso 1 1 calc R . .
H22C H 0.7490 1.2224 0.2556 0.110 Uiso 1 1 calc R . .
C24 C 0.3867(4) 0.6697(4) 0.0607(4) 0.0803(13) Uani 1 1 d . . .
H24A H 0.3100 0.6241 0.0004 0.120 Uiso 1 1 calc R . .
H24B H 0.3386 0.6890 0.1189 0.120 Uiso 1 1 calc R . .
H24C H 0.4424 0.6142 0.0632 0.120 Uiso 1 1 calc R . .
C26 C 0.7959(5) 0.9102(5) -0.0926(3) 0.0764(12) Uani 1 1 d . . .
H26A H 0.8300 0.8374 -0.1029 0.115 Uiso 1 1 calc R . .
H26B H 0.8828 0.9923 -0.0692 0.115 Uiso 1 1 calc R . .
H26C H 0.7402 0.8969 -0.1553 0.115 Uiso 1 1 calc R . .
C23 C 0.4269(5) 0.9239(5) 0.2256(4) 0.0793(13) Uani 1 1 d . . .
H23A H 0.4694 1.0103 0.2803 0.119 Uiso 1 1 calc R . .
H23B H 0.4355 0.8577 0.2484 0.119 Uiso 1 1 calc R . .
H23C H 0.3210 0.9043 0.2028 0.119 Uiso 1 1 calc R . .
C25 C 0.5727(6) 0.6636(4) -0.0979(3) 0.0820(13) Uani 1 1 d . . .
H25A H 0.5920 0.6745 -0.1596 0.123 Uiso 1 1 calc R . .
H25B H 0.4715 0.5995 -0.1090 0.123 Uiso 1 1 calc R . .
H25C H 0.6461 0.6327 -0.0766 0.123 Uiso 1 1 calc R . .
O1 O 0.8661(2) 0.7841(2) 0.08618(16) 0.0441(5) Uani 1 1 d . . .
O2 O 0.7053(2) 0.8042(2) 0.22799(16) 0.0436(5) Uani 1 1 d . . .
C31 C 0.8733(3) 0.7170(3) 0.1396(2) 0.0397(6) Uani 1 1 d . . .
C32 C 0.7853(3) 0.7302(3) 0.2208(2) 0.0389(6) Uani 1 1 d . . .
C33 C 0.7794(4) 0.6693(3) 0.2900(3) 0.0520(8) Uani 1 1 d . . .
H33 H 0.7189 0.6901 0.3381 0.062 Uiso 1 1 calc R . .
C34 C 0.8483(4) 0.5842(4) 0.2983(3) 0.0604(9) Uani 1 1 d . . .
H34 H 0.8271 0.5569 0.3511 0.072 Uiso 1 1 calc R . .
C35 C 0.9439(4) 0.5333(4) 0.2404(3) 0.0612(9) Uani 1 1 d . . .
H35 H 0.9783 0.4761 0.2584 0.073 Uiso 1 1 calc R . .
C36 C 0.9932(4) 0.5584(4) 0.1592(3) 0.0587(9) Uani 1 1 d . . .
H36 H 1.0576 0.5153 0.1291 0.070 Uiso 1 1 calc R . .
C37 C 0.9626(4) 0.6376(3) 0.1147(3) 0.0514(8) Uani 1 1 d . . .
H37 H 1.0090 0.6383 0.0591 0.062 Uiso 1 1 calc R . .
N3 N 1.0103(3) 0.9945(3) 0.2879(2) 0.0489(6) Uani 1 1 d . . .
N2 N 0.9329(3) 1.0387(3) 0.2385(2) 0.0452(6) Uani 1 1 d . . .
N1 N 0.9930(3) 1.1711(3) 0.2674(2) 0.0508(6) Uani 1 1 d . . .
C41 C 1.1261(4) 1.1034(3) 0.3521(2) 0.0481(7) Uani 1 1 d . . .
C42 C 1.1154(4) 1.2128(3) 0.3388(3) 0.0511(8) Uani 1 1 d . . .
C51 C 1.2381(4) 1.0939(4) 0.4210(3) 0.0601(9) Uani 1 1 d . . .
O51 O 1.3642(4) 1.1703(4) 0.4546(3) 0.1204(15) Uani 1 1 d . . .
O52 O 1.1817(3) 0.9874(3) 0.4403(3) 0.0907(10) Uani 1 1 d . . .
C53 C 1.2773(7) 0.9661(6) 0.5086(5) 0.117(2) Uani 1 1 d . . .
H53A H 1.3722 0.9665 0.4846 0.141 Uiso 1 1 calc R . .
H53B H 1.3017 1.0375 0.5753 0.141 Uiso 1 1 calc R . .
C54 C 1.2009(8) 0.8445(7) 0.5140(5) 0.117(2) Uani 1 1 d . . .
H54A H 1.1132 0.8480 0.5450 0.175 Uiso 1 1 calc R . .
H54B H 1.2683 0.8261 0.5538 0.175 Uiso 1 1 calc R . .
H54C H 1.1685 0.7752 0.4471 0.175 Uiso 1 1 calc R . .
C61 C 1.2118(5) 1.3555(4) 0.3957(3) 0.0704(11) Uani 1 1 d . . .
O61 O 1.2620(6) 1.4021(4) 0.4860(3) 0.1292(16) Uani 1 1 d . . .
O62 O 1.2562(4) 1.4205(3) 0.3420(2) 0.0992(12) Uani 1 1 d . . .
C63 C 1.3622(7) 1.5604(4) 0.3956(4) 0.111(2) Uani 1 1 d . . .
H63A H 1.3217 1.6075 0.4519 0.133 Uiso 1 1 calc R . .
H63B H 1.4611 1.5639 0.4213 0.133 Uiso 1 1 calc R . .
C64 C 1.3761(5) 1.6200(5) 0.3217(4) 0.0853(13) Uani 1 1 d . . .
H64A H 1.4103 1.5691 0.2645 0.128 Uiso 1 1 calc R . .
H64B H 1.4488 1.7100 0.3519 0.128 Uiso 1 1 calc R . .
H64C H 1.2784 1.6203 0.2998 0.128 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'
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
O2 Ru1 O1 76.73(8) . . ?
O2 Ru1 N2 84.18(9) . . ?
O1 Ru1 N2 84.12(9) . . ?
O2 Ru1 C14 91.59(8) . . ?
O1 Ru1 C14 113.71(8) . . ?
N2 Ru1 C14 160.27(9) . . ?
O2 Ru1 C13 93.46(7) . . ?
O1 Ru1 C13 150.33(8) . . ?
N2 Ru1 C13 123.19(9) . . ?
C14 Ru1 C13 37.7 . . ?
O2 Ru1 C15 116.74(8) . . ?
O1 Ru1 C15 91.42(8) . . ?
N2 Ru1 C15 157.06(9) . . ?
C14 Ru1 C15 37.6 . . ?
C13 Ru1 C15 67.8 . . ?
O2 Ru1 C12 120.78(8) . . ?
O1 Ru1 C12 162.45(7) . . ?
N2 Ru1 C12 98.03(9) . . ?
C14 Ru1 C12 67.7 . . ?
C13 Ru1 C12 37.4 . . ?
C15 Ru1 C12 79.8 . . ?
O2 Ru1 C16 153.85(8) . . ?
O1 Ru1 C16 96.66(7) . . ?
N2 Ru1 C16 120.71(9) . . ?
C14 Ru1 C16 67.6 . . ?
C13 Ru1 C16 79.8 . . ?
C15 Ru1 C16 37.4 . . ?
C12 Ru1 C16 67.2 . . ?
O2 Ru1 C11 157.97(8) . . ?
O1 Ru1 C11 125.30(8) . . ?
N2 Ru1 C11 97.08(9) . . ?
C14 Ru1 C11 79.8 . . ?
C13 Ru1 C11 67.4 . . ?
C15 Ru1 C11 67.3 . . ?
C12 Ru1 C11 37.2 . . ?
C16 Ru1 C11 37.2 . . ?
C12 C11 C16 120.0 . . ?
C12 C11 C21 119.8(2) . . ?
C16 C11 C21 120.2(2) . . ?
C12 C11 Ru1 71.01(7) . . ?
C16 C11 Ru1 71.13(7) . . ?
C21 C11 Ru1 131.07(19) . . ?
C13 C12 C11 120.0 . . ?
C13 C12 C22 120.9(2) . . ?
C11 C12 C22 119.1(2) . . ?
C13 C12 Ru1 70.60(7) . . ?
C11 C12 Ru1 71.80(7) . . ?
C22 C12 Ru1 129.3(2) . . ?
C12 C13 C14 120.0 . . ?
C12 C13 C23 120.4(2) . . ?
C14 C13 C23 119.4(2) . . ?
C12 C13 Ru1 71.96(7) . . ?
C14 C13 Ru1 70.88(7) . . ?
C23 C13 Ru1 124.8(2) . . ?
C13 C14 C15 120.0 . . ?
C13 C14 C24 120.0(2) . . ?
C15 C14 C24 119.9(2) . . ?
C13 C14 Ru1 71.45(7) . . ?
C15 C14 Ru1 71.58(7) . . ?
C24 C14 Ru1 126.8(2) . . ?
C16 C15 C14 120.0 . . ?
C16 C15 C25 120.0(2) . . ?
C14 C15 C25 120.0(2) . . ?
C16 C15 Ru1 71.99(7) . . ?
C14 C15 Ru1 70.78(7) . . ?
C25 C15 Ru1 127.2(2) . . ?
C15 C16 C11 120.0 . . ?
C15 C16 C26 119.2(2) . . ?
C11 C16 C26 120.7(2) . . ?
C15 C16 Ru1 70.63(7) . . ?
C11 C16 Ru1 71.70(7) . . ?
C26 C16 Ru1 126.4(2) . . ?
C31 O1 Ru1 115.40(18) . . ?
C32 O2 Ru1 115.78(18) . . ?
O1 C31 C37 118.2(3) . . ?
O1 C31 C32 116.2(3) . . ?
C37 C31 C32 125.6(3) . . ?
O2 C32 C33 118.4(3) . . ?
O2 C32 C31 115.6(3) . . ?
C33 C32 C31 126.0(3) . . ?
C34 C33 C32 130.8(3) . . ?
C33 C34 C35 130.0(3) . . ?
C36 C35 C34 126.6(3) . . ?
C35 C36 C37 130.4(3) . . ?
C36 C37 C31 130.7(3) . . ?
N2 N3 C41 105.5(3) . . ?
N3 N2 N1 112.9(2) . . ?
N3 N2 Ru1 119.45(19) . . ?
N1 N2 Ru1 127.7(2) . . ?
N2 N1 C42 105.0(3) . . ?
N3 C41 C42 108.0(3) . . ?
N3 C41 C51 121.4(3) . . ?
C42 C41 C51 130.6(3) . . ?
N1 C42 C41 108.6(3) . . ?
N1 C42 C61 123.0(3) . . ?
C41 C42 C61 128.3(3) . . ?
O51 C51 O52 122.6(4) . . ?
O51 C51 C41 125.4(4) . . ?
O52 C51 C41 112.0(3) . . ?
C51 O52 C53 118.3(4) . . ?
C54 C53 O52 109.5(5) . . ?
O61 C61 O62 121.8(4) . . ?
O61 C61 C42 122.3(4) . . ?
O62 C61 C42 115.1(3) . . ?
C61 O62 C63 116.6(4) . . ?
C64 C63 O62 106.3(4) . . ?
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 O2 2.077(2) . ?
Ru1 O1 2.084(2) . ?
Ru1 N2 2.102(3) . ?
Ru1 C14 2.1494(19) . ?
Ru1 C13 2.1567(19) . ?
Ru1 C15 2.160(2) . ?
Ru1 C12 2.1741(19) . ?
Ru1 C16 2.1771(19) . ?
Ru1 C11 2.1843(19) . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C11 C21 1.545(4) . ?
C12 C13 1.3900 . ?
C12 C22 1.549(4) . ?
C13 C14 1.3900 . ?
C13 C23 1.550(4) . ?
C14 C15 1.3900 . ?
C14 C24 1.547(4) . ?
C15 C16 1.3900 . ?
C15 C25 1.542(4) . ?
C16 C26 1.535(4) . ?
O1 C31 1.290(4) . ?
O2 C32 1.292(3) . ?
C31 C37 1.402(4) . ?
C31 C32 1.454(4) . ?
C32 C33 1.407(4) . ?
C33 C34 1.377(5) . ?
C34 C35 1.379(5) . ?
C35 C36 1.370(5) . ?
C36 C37 1.385(5) . ?
N3 N2 1.327(4) . ?
N3 C41 1.343(4) . ?
N2 N1 1.338(4) . ?
N1 C42 1.340(4) . ?
C41 C42 1.379(5) . ?
C41 C51 1.475(5) . ?
C42 C61 1.483(5) . ?
C51 O51 1.175(4) . ?
C51 O52 1.309(5) . ?
O52 C53 1.443(5) . ?
C53 C54 1.388(8) . ?
C61 O61 1.218(5) . ?
C61 O62 1.258(5) . ?
O62 C63 1.478(5) . ?
C63 C64 1.454(7) . ?
