#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/1/1100944.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_1100944
_chemical_formula_moiety          'C27 H19 N6 O3 Ru.(ClO4).0.5(H2O)'
_chemical_formula_sum  'C27 H20 Cl N6 O7.50 Ru'
_chemical_formula_weight          685.01
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2bc 2ac'
_symmetry_space_group_name_H-M   'P c a b'
_[local]_cod_cif_authors_sg_H-M  Pbca
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'
 'O'  'O'   0.0106   0.0060
 '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'
 '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'
_symmetry_cell_setting            'Orthorhombic'
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y+1/2, z+1/2'
 'x+1/2, -y, -z+1/2'
 '-x+1/2, y+1/2, -z'
 '-x, -y, -z'
 'x, y-1/2, -z-1/2'
 '-x-1/2, y, z-1/2'
 'x-1/2, -y-1/2, z'
_cell_length_a                    11.1960(9)
_cell_length_b                    14.4280(10)
_cell_length_c                    34.039(6)
_cell_angle_alpha                 90.000(11)
_cell_angle_beta                  90.000(10)
_cell_angle_gamma                 90.000(6)
_cell_volume                      5498.5(12)
_cell_formula_units_Z             8
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?
_exptl_crystal_description        ?
_exptl_crystal_colour             ?
_exptl_crystal_size_max           ?
_exptl_crystal_size_mid           ?
_exptl_crystal_size_min           ?
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.655
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              2760
_exptl_absorpt_coefficient_mu     0.728
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.70930
_diffrn_radiation_type            ?
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   ?
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             4227
_diffrn_reflns_av_R_equivalents   0.0000
_diffrn_reflns_av_sigmaI/netI     0.0301
_diffrn_reflns_limit_h_min        0
_diffrn_reflns_limit_h_max        13
_diffrn_reflns_limit_k_min        0
_diffrn_reflns_limit_k_max        17
_diffrn_reflns_limit_l_min        0
_diffrn_reflns_limit_l_max        40
_diffrn_reflns_theta_min          1.19
_diffrn_reflns_theta_max          24.91
_reflns_number_total              4227
_reflns_number_gt                 3514
_reflns_threshold_expression      >2sigma(I)
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[\s^2^(Fo^2^)+(0.0447P)^2^+6.7176P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          4227
_refine_ls_number_parameters      464
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0495
_refine_ls_R_factor_gt            0.0357
_refine_ls_wR_factor_ref          0.0918
_refine_ls_wR_factor_gt           0.0848
_refine_ls_goodness_of_fit_ref    1.063
_refine_ls_restrained_S_all       1.063
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
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
Ru Ru 0.19100(3) 0.01815(2) 0.387124(8) 0.02922(11) Uani 1 1 d . . .
O1 O 0.2780(4) 0.0113(4) 0.46516(12) 0.1126(19) Uani 1 1 d . . .
O2 O 0.4137(3) 0.0473(3) 0.42716(11) 0.0777(11) Uani 1 1 d . . .
O3 O 0.0249(3) -0.23849(19) 0.37762(9) 0.0472(8) Uani 1 1 d . . .
N1 N 0.1467(3) -0.1220(2) 0.39532(9) 0.0338(8) Uani 1 1 d . . .
N2 N 0.0629(3) -0.0048(2) 0.34310(9) 0.0315(7) Uani 1 1 d . . .
N3 N 0.0612(3) 0.0811(2) 0.42158(9) 0.0367(8) Uani 1 1 d . . .
N4 N 0.2207(3) 0.1484(2) 0.37454(9) 0.0331(8) Uani 1 1 d . . .
N5 N 0.3315(3) 0.0042(2) 0.34866(10) 0.0336(8) Uani 1 1 d . . .
N6 N 0.3084(3) 0.0280(2) 0.43234(10) 0.0408(8) Uani 1 1 d . . .
C1 C 0.1050(4) -0.2723(3) 0.40500(13) 0.0463(11) Uani 1 1 d . . .
C2 C 0.1100(6) -0.3614(4) 0.41955(18) 0.0679(16) Uani 1 1 d . . .
C3 C 0.2002(7) -0.3762(4) 0.44589(19) 0.0787(19) Uani 1 1 d . . .
C4 C 0.2812(6) -0.3079(4) 0.45724(16) 0.0686(16) Uani 1 1 d . . .
C5 C 0.2720(5) -0.2187(4) 0.44254(14) 0.0512(12) Uani 1 1 d . . .
C6 C 0.1807(4) -0.2021(3) 0.41592(12) 0.0383(10) Uani 1 1 d . . .
C7 C 0.0577(4) -0.1484(3) 0.37313(12) 0.0367(9) Uani 1 1 d . . .
C8 C 0.0054(3) -0.0880(3) 0.34422(12) 0.0344(9) Uani 1 1 d . . .
C9 C -0.0866(4) -0.1101(4) 0.31892(15) 0.0500(12) Uani 1 1 d . . .
C10 C -0.1210(5) -0.0464(4) 0.29143(15) 0.0572(14) Uani 1 1 d . . .
C11 C -0.0622(5) 0.0369(3) 0.28902(13) 0.0495(12) Uani 1 1 d . . .
C12 C 0.0288(4) 0.0548(3) 0.31501(12) 0.0402(10) Uani 1 1 d . . .
C13 C -0.0173(5) 0.0423(4) 0.44652(14) 0.0534(13) Uani 1 1 d . . .
C14 C -0.0988(5) 0.0933(5) 0.46801(16) 0.0676(16) Uani 1 1 d . . .
C15 C -0.0988(6) 0.1876(5) 0.46418(18) 0.0759(18) Uani 1 1 d . . .
C16 C -0.0185(5) 0.2292(4) 0.43956(17) 0.0621(14) Uani 1 1 d . . .
C17 C 0.0607(4) 0.1762(3) 0.41827(12) 0.0412(10) Uani 1 1 d . . .
C18 C 0.1511(4) 0.2145(3) 0.39134(12) 0.0417(10) Uani 1 1 d . . .
C19 C 0.1721(5) 0.3066(3) 0.38291(16) 0.0570(14) Uani 1 1 d . . .
C20 C 0.2617(6) 0.3287(4) 0.35701(17) 0.0643(16) Uani 1 1 d . . .
C21 C 0.3306(5) 0.2613(3) 0.34000(15) 0.0521(13) Uani 1 1 d . . .
C22 C 0.3090(4) 0.1693(3) 0.34955(11) 0.0365(9) Uani 1 1 d . . .
C23 C 0.3744(4) 0.0871(3) 0.33498(12) 0.0387(10) Uani 1 1 d . . .
C24 C 0.4734(4) 0.0901(4) 0.31084(14) 0.0503(12) Uani 1 1 d . . .
C25 C 0.5312(5) 0.0100(4) 0.30064(15) 0.0585(14) Uani 1 1 d . . .
C26 C 0.4875(5) -0.0732(4) 0.31445(16) 0.0552(13) Uani 1 1 d . . .
C27 C 0.3872(4) -0.0733(3) 0.33777(13) 0.0419(11) Uani 1 1 d . . .
Cl Cl 0.20450(10) 0.78076(8) 0.26525(3) 0.0508(3) Uani 1 1 d . . .
O4 O 0.3255(3) 0.7613(3) 0.25503(11) 0.0858(13) Uani 1 1 d . . .
O5 O 0.1249(5) 0.7318(4) 0.24076(13) 0.1134(18) Uani 1 1 d . . .
O6 O 0.1864(3) 0.7561(3) 0.30546(10) 0.0681(10) Uani 1 1 d . . .
O7 O 0.1874(4) 0.8779(3) 0.26037(14) 0.0957(14) Uani 1 1 d . . .
O111 O 0.0869(7) 0.4106(5) 0.4829(2) 0.073(2) Uani 0.50 1 d P . .
H11 H -0.081(4) 0.080(3) 0.2714(11) 0.033(11) Uiso 1 1 d . . .
H5 H 0.321(4) -0.175(3) 0.4507(12) 0.042(13) Uiso 1 1 d . . .
H12 H 0.070(4) 0.109(3) 0.3143(12) 0.040(12) Uiso 1 1 d . . .
H13 H -0.019(4) -0.022(3) 0.4472(13) 0.054(14) Uiso 1 1 d . . .
H9 H -0.114(5) -0.171(4) 0.3201(14) 0.067(16) Uiso 1 1 d . . .
H21 H 0.389(4) 0.273(3) 0.3256(12) 0.041(13) Uiso 1 1 d . . .
H10 H -0.182(4) -0.062(3) 0.2746(13) 0.052(13) Uiso 1 1 d . . .
H24 H 0.487(4) 0.146(3) 0.2998(14) 0.058(15) Uiso 1 1 d . . .
H3 H 0.207(7) -0.440(6) 0.455(2) 0.14(3) Uiso 1 1 d . . .
H26 H 0.521(5) -0.124(4) 0.3112(15) 0.068(18) Uiso 1 1 d . . .
H27 H 0.355(4) -0.124(3) 0.3464(12) 0.037(12) Uiso 1 1 d . . .
H25 H 0.602(4) 0.015(3) 0.2841(14) 0.062(14) Uiso 1 1 d . . .
H16 H -0.017(5) 0.293(4) 0.4366(15) 0.067(16) Uiso 1 1 d . . .
H19 H 0.132(5) 0.352(4) 0.3924(15) 0.071(18) Uiso 1 1 d . . .
H4 H 0.358(5) -0.323(4) 0.4793(16) 0.10(2) Uiso 1 1 d . . .
H20 H 0.270(4) 0.384(4) 0.3489(15) 0.063(16) Uiso 1 1 d . . .
H15 H -0.152(5) 0.223(4) 0.4773(14) 0.068(16) Uiso 1 1 d . . .
H14 H -0.149(5) 0.061(4) 0.4839(14) 0.061(15) Uiso 1 1 d . . .
H2 H 0.051(5) -0.410(4) 0.4132(17) 0.10(2) Uiso 1 1 d . . .
loop_
 _atom_site_aniso_label
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_23
 _atom_site_aniso_U_13
 _atom_site_aniso_U_12
Ru 0.03080(17) 0.02682(17) 0.03005(17) 0.00229(13) -0.00063(14) -0.00337(14)
O1 0.081(3) 0.213(6) 0.044(2) -0.002(3) -0.009(2) -0.010(3)
O2 0.057(2) 0.101(3) 0.075(3) 0.000(2) -0.020(2) -0.015(2)
O3 0.0536(19) 0.0307(16) 0.0571(18) 0.0038(14) -0.0006(15) -0.0115(14)
N1 0.0345(18) 0.0314(18) 0.0356(19) 0.0017(14) 0.0029(15) -0.0015(15)
N2 0.0317(17) 0.0321(19) 0.0308(16) -0.0005(14) 0.0005(14) 0.0026(14)
N3 0.0392(19) 0.0380(19) 0.0330(18) -0.0005(15) 0.0008(16) -0.0020(16)
N4 0.0370(19) 0.0268(17) 0.0354(17) 0.0021(14) -0.0030(14) -0.0027(14)
N5 0.0333(18) 0.0302(19) 0.0373(17) -0.0005(14) 0.0002(14) -0.0022(14)
N6 0.039(2) 0.042(2) 0.041(2) 0.0027(16) -0.0007(17) -0.0073(18)
C1 0.057(3) 0.036(2) 0.046(2) 0.007(2) 0.007(2) 0.000(2)
C2 0.087(4) 0.039(3) 0.078(4) 0.014(3) 0.007(3) -0.007(3)
C3 0.112(5) 0.049(3) 0.075(4) 0.022(3) -0.003(4) 0.014(4)
C4 0.085(4) 0.063(4) 0.058(3) 0.019(3) 0.001(3) 0.022(3)
C5 0.055(3) 0.053(3) 0.046(3) 0.004(2) 0.002(2) 0.002(3)
C6 0.043(2) 0.032(2) 0.039(2) 0.0078(18) 0.007(2) 0.004(2)
C7 0.037(2) 0.032(2) 0.041(2) 0.0005(18) 0.0020(19) -0.0047(19)
C8 0.031(2) 0.033(2) 0.039(2) -0.0010(18) 0.0011(18) -0.0029(17)
C9 0.045(3) 0.044(3) 0.061(3) -0.008(2) -0.012(2) -0.005(2)
C10 0.051(3) 0.063(3) 0.057(3) -0.015(3) -0.021(3) 0.014(3)
C11 0.061(3) 0.050(3) 0.038(2) 0.001(2) -0.007(2) 0.020(3)
C12 0.047(3) 0.035(2) 0.039(2) -0.0016(19) -0.002(2) 0.007(2)
C13 0.053(3) 0.054(3) 0.053(3) 0.001(2) 0.016(2) -0.003(3)
C14 0.060(3) 0.087(5) 0.056(3) -0.003(3) 0.025(3) -0.005(3)
C15 0.072(4) 0.079(5) 0.076(4) -0.011(3) 0.026(3) 0.017(4)
C16 0.067(4) 0.052(3) 0.067(3) -0.006(3) 0.007(3) 0.010(3)
C17 0.049(3) 0.037(2) 0.037(2) -0.0025(18) 0.000(2) 0.005(2)
C18 0.049(2) 0.033(2) 0.044(2) -0.0026(19) -0.004(2) 0.0008(19)
C19 0.079(4) 0.032(3) 0.061(3) 0.000(2) -0.003(3) 0.006(3)
C20 0.086(4) 0.033(3) 0.073(4) 0.014(3) -0.002(3) -0.011(3)
C21 0.061(3) 0.041(3) 0.054(3) 0.008(2) 0.006(3) -0.014(2)
C22 0.043(2) 0.032(2) 0.035(2) 0.0051(17) -0.002(2) -0.011(2)
C23 0.038(2) 0.042(2) 0.036(2) 0.0030(19) -0.0029(19) -0.009(2)
C24 0.047(3) 0.060(3) 0.044(3) 0.008(2) 0.008(2) -0.013(3)
C25 0.044(3) 0.081(4) 0.051(3) 0.003(3) 0.017(2) 0.001(3)
C26 0.052(3) 0.053(3) 0.061(3) 0.000(3) 0.007(3) 0.014(3)
C27 0.048(3) 0.039(3) 0.040(2) 0.001(2) 0.003(2) 0.001(2)
Cl 0.0455(6) 0.0520(7) 0.0549(6) 0.0113(5) 0.0006(5) 0.0020(5)
O4 0.063(2) 0.107(3) 0.088(3) 0.034(3) 0.023(2) 0.025(2)
O5 0.119(4) 0.127(4) 0.095(3) -0.013(3) -0.028(3) -0.046(3)
O6 0.070(2) 0.075(2) 0.060(2) 0.0158(19) 0.0153(19) 0.004(2)
O7 0.100(3) 0.063(3) 0.123(4) 0.036(2) -0.006(3) 0.015(3)
O111 0.069(5) 0.064(5) 0.087(5) -0.014(4) -0.041(4) 0.011(4)