#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/05/7050519.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_7050519
loop_
_publ_author_name
'Laye, Rebecca H.'
'Bell, Zöe R.'
'Ward, Michael D.'
_publ_section_title
;
 Complexes of 2,2'-biphenol with ruthenium(ii), molybdenum(v),
 tungsten(v) and tungsten(vi): structures, electrochemistry and
 spectroscopy
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              684
_journal_paper_doi               10.1039/b211997h
_journal_volume                  27
_journal_year                    2003
_chemical_formula_sum            'C17 H14 Cl2 N2 O Ru0.5'
_chemical_formula_weight         383.74
_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                 98.310(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.467(5)
_cell_length_b                   15.593(6)
_cell_length_c                   15.861(6)
_cell_measurement_temperature    173(2)
_cell_volume                     3296(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Siemens SMART Area Detector'
_diffrn_measurement_method
'ω rotation with narrow frames (0.3 degrees)'
_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  0.0479
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17252
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.838
_exptl_absorpt_correction_T_max  0.76
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   'Empirical, pseudo-azimuthal scan (SADABS)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.000
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         3779
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0578P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.0983
_reflns_number_gt                3137
_reflns_number_total             3779
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b211997h.txt
_cod_data_source_block           engls
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C17 H14 Cl2 N2 O Ru0.50'
_cod_database_code               7050519
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.0000 -0.360780(18) -0.2500 0.02156(10) Uani 1 2 d S . .
O31 O 0.10903(13) -0.26556(11) -0.23727(11) 0.0273(4) Uani 1 1 d . . .
N11 N -0.10756(15) -0.44974(13) -0.28199(13) 0.0242(4) Uani 1 1 d . . .
N21 N -0.00625(16) -0.36398(13) -0.37903(13) 0.0246(4) Uani 1 1 d . . .
C12 C -0.13362(19) -0.46613(16) -0.36682(16) 0.0265(5) Uani 1 1 d . . .
C13 C -0.2076(2) -0.52632(18) -0.39542(19) 0.0354(6) Uani 1 1 d . . .
H13A H -0.2240 -0.5377 -0.4546 0.043 Uiso 1 1 calc R . .
C14 C -0.2570(2) -0.56931(19) -0.3378(2) 0.0410(7) Uani 1 1 d . . .
H14A H -0.3075 -0.6103 -0.3567 0.049 Uiso 1 1 calc R . .
C15 C -0.2316(2) -0.5516(2) -0.2519(2) 0.0407(7) Uani 1 1 d . . .
H15A H -0.2646 -0.5801 -0.2109 0.049 Uiso 1 1 calc R . .
C16 C -0.1581(2) -0.49229(18) -0.22701(18) 0.0338(6) Uani 1 1 d . . .
H16A H -0.1416 -0.4804 -0.1679 0.041 Uiso 1 1 calc R . .
C22 C -0.07707(19) -0.41611(17) -0.42230(16) 0.0266(5) Uani 1 1 d . . .
C23 C -0.0934(2) -0.4185(2) -0.51040(17) 0.0374(7) Uani 1 1 d . . .
H23A H -0.1439 -0.4547 -0.5395 0.045 Uiso 1 1 calc R . .
C24 C -0.0360(3) -0.3680(2) -0.55555(19) 0.0458(8) Uani 1 1 d . . .
H24A H -0.0459 -0.3693 -0.6161 0.055 Uiso 1 1 calc R . .
C25 C 0.0363(2) -0.3154(2) -0.5118(2) 0.0429(8) Uani 1 1 d . . .
H25A H 0.0767 -0.2802 -0.5419 0.051 Uiso 1 1 calc R . .
C26 C 0.0491(2) -0.31440(18) -0.42455(18) 0.0335(6) Uani 1 1 d . . .
H26A H 0.0986 -0.2776 -0.3950 0.040 Uiso 1 1 calc R . .
C31 C 0.09849(18) -0.20149(16) -0.18312(17) 0.0268(5) Uani 1 1 d . . .
C32 C 0.0315(2) -0.13314(17) -0.20729(19) 0.0319(6) Uani 1 1 d . . .
C33 C 0.0279(2) -0.06438(19) -0.1512(2) 0.0422(7) Uani 1 1 d . . .
H33A H -0.0156 -0.0174 -0.1678 0.051 Uiso 1 1 calc R . .
C34 C 0.0864(2) -0.0634(2) -0.0718(2) 0.0485(8) Uani 1 1 d . . .
H34A H 0.0825 -0.0165 -0.0342 0.058 Uiso 1 1 calc R . .
C35 C 0.1505(2) -0.1309(2) -0.0474(2) 0.0423(7) Uani 1 1 d . . .
H35A H 0.1897 -0.1310 0.0074 0.051 Uiso 1 1 calc R . .
C36 C 0.1576(2) -0.19855(18) -0.10307(18) 0.0329(6) Uani 1 1 d . . .
H36A H 0.2035 -0.2438 -0.0864 0.039 Uiso 1 1 calc R . .
C100 C -0.1757(3) -0.7995(4) -0.2703(3) 0.0843(15) Uani 1 1 d . . .
Cl1 Cl -0.11515(13) -0.84530(11) -0.17751(12) 0.0747(6) Uani 0.658(3) 1 d P A 1
Cl1' Cl -0.0964(3) -0.7415(3) -0.2532(3) 0.1071(19) Uani 0.342(3) 1 d P A 2
Cl2 Cl -0.17813(11) -0.85101(8) -0.36986(10) 0.0919(4) Uani 1 1 d . A .
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'
Cl Cl 0.1484 0.1585 '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
N11 Ru1 N11 93.09(12) . 6 ?
N11 Ru1 N21 99.20(8) . 6 ?
N11 Ru1 N21 78.84(8) 6 6 ?
N11 Ru1 N21 78.84(8) . . ?
N11 Ru1 N21 99.20(8) 6 . ?
N21 Ru1 N21 177.19(11) 6 . ?
N11 Ru1 O31 171.08(7) . . ?
N11 Ru1 O31 89.73(8) 6 . ?
N21 Ru1 O31 89.65(8) 6 . ?
N21 Ru1 O31 92.36(8) . . ?
N11 Ru1 O31 89.73(8) . 6 ?
N11 Ru1 O31 171.08(7) 6 6 ?
N21 Ru1 O31 92.36(8) 6 6 ?
N21 Ru1 O31 89.65(8) . 6 ?
O31 Ru1 O31 88.76(10) . 6 ?
C31 O31 Ru1 117.19(15) . . ?
C16 N11 C12 117.5(2) . . ?
C16 N11 Ru1 125.74(18) . . ?
C12 N11 Ru1 116.74(17) . . ?
C26 N21 C22 118.2(2) . . ?
C26 N21 Ru1 125.18(18) . . ?
C22 N21 Ru1 116.46(17) . . ?
N11 C12 C13 121.1(2) . . ?
N11 C12 C22 114.2(2) . . ?
C13 C12 C22 124.7(2) . . ?
C14 C13 C12 120.1(3) . . ?
C13 C14 C15 118.7(3) . . ?
C16 C15 C14 119.0(3) . . ?
N11 C16 C15 123.6(3) . . ?
N21 C22 C23 121.5(2) . . ?
N21 C22 C12 113.7(2) . . ?
C23 C22 C12 124.8(2) . . ?
C24 C23 C22 119.4(3) . . ?
C23 C24 C25 119.1(3) . . ?
C26 C25 C24 119.5(3) . . ?
N21 C26 C25 122.2(3) . . ?
O31 C31 C36 120.5(2) . . ?
O31 C31 C32 120.8(2) . . ?
C36 C31 C32 118.6(2) . . ?
C33 C32 C31 119.0(3) . . ?
C33 C32 C32 120.7(2) . 6 ?
C31 C32 C32 120.2(2) . 6 ?
C34 C33 C32 121.3(3) . . ?
C35 C34 C33 119.8(3) . . ?
C34 C35 C36 120.0(3) . . ?
C35 C36 C31 121.3(3) . . ?
Cl1' C100 Cl1 81.3(3) . . ?
Cl1' C100 Cl2 112.5(3) . . ?
Cl1 C100 Cl2 121.2(3) . . ?
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 N11 2.017(2) . ?
Ru1 N11 2.017(2) 6 ?
Ru1 N21 2.037(2) 6 ?
Ru1 N21 2.037(2) . ?
Ru1 O31 2.0774(18) . ?
Ru1 O31 2.0774(18) 6 ?
O31 C31 1.338(3) . ?
N11 C16 1.355(3) . ?
N11 C12 1.365(3) . ?
N21 C26 1.353(3) . ?
N21 C22 1.361(3) . ?
C12 C13 1.396(4) . ?
C12 C22 1.469(4) . ?
C13 C14 1.379(4) . ?
C14 C15 1.383(4) . ?
C15 C16 1.371(4) . ?
C22 C23 1.383(4) . ?
C23 C24 1.375(4) . ?
C24 C25 1.381(5) . ?
C25 C26 1.369(4) . ?
C31 C36 1.398(4) . ?
C31 C32 1.413(4) . ?
C32 C33 1.399(4) . ?
C32 C32 1.490(6) 6 ?
C33 C34 1.386(5) . ?
C34 C35 1.379(5) . ?
C35 C36 1.388(4) . ?
C100 Cl1' 1.396(6) . ?
C100 Cl1 1.731(5) . ?
C100 Cl2 1.767(5) . ?
