#------------------------------------------------------------------------------
#$Date: 2015-01-27 19:58:39 +0000 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/08/1100815.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_1100815
loop_
_publ_author_name
'Colin White'
'Janet Soleimannejad'
_publ_section_title
;
 A Convenient One-pot Synthesis of a Functionalized- Arene
 Ruthenium Half-Sandwich Compound
;
_journal_paper_doi               10.1021/om049044x
_chemical_formula_moiety         'C16 H20 Cl4 O4 Ru2'
_chemical_formula_sum            'C16 H20 Cl4 O4 Ru2'
_chemical_formula_weight         620.26
_chemical_name_systematic
;
 di-mu-chloro-bis{chloro(\h^6^-2-hydroxyethoxybenzene)ruthenium(II)}
;
_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
_cell_angle_alpha                116.519(11)
_cell_angle_beta                 108.648(9)
_cell_angle_gamma                91.492(8)
_cell_formula_units_Z            1
_cell_length_a                   6.149(3)
_cell_length_b                   9.548(4)
_cell_length_c                   9.604(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      2.43
_cell_volume                     468.4(4)
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 100
_diffrn_measurement_device_type  'Bruker SMART1000'
_diffrn_measurement_method       \w
_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  0.0619
_diffrn_reflns_av_sigmaI/netI    0.1160
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2335
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.43
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.203
_exptl_absorpt_correction_T_max  0.8435
_exptl_absorpt_correction_T_min  0.7479
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.199
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1622
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      0.936
_refine_ls_R_factor_all          0.1107
_refine_ls_R_factor_gt           0.0727
_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/[\s^2^(Fo^2^)+(0.1129P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1678
_refine_ls_wR_factor_ref         0.1857
_reflns_number_gt                1101
_reflns_number_total             1622
_reflns_threshold_expression     >2sigma(I)
_[local]_cod_cif_authors_sg_H-M  P-1
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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_database_code               1100815
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 -0.38857(19) 0.21613(11) -0.39112(13) 0.0287(4) Uani 1 1 d . . .
Cl1 Cl -0.7314(6) 0.2265(4) -0.5901(4) 0.0432(9) Uani 1 1 d . . .
Cl2 Cl -0.3652(6) -0.0233(3) -0.6216(4) 0.0341(8) Uani 1 1 d . . .
O1 O -0.3051(17) 0.3242(11) -0.0039(12) 0.048(3) Uani 1 1 d . . .
O2 O -0.576(2) 0.1841(16) 0.1045(18) 0.085(4) Uani 1 1 d . . .
H2A H -0.6171 0.1944 0.1842 0.102 Uiso 1 1 d R . .
C1 C -0.338(3) 0.4410(15) -0.1688(15) 0.0407(18) Uani 1 1 d U . .
H1 H -0.4507 0.4936 -0.1276 0.049 Uiso 1 1 calc R . .
C2 C -0.273(3) 0.4668(15) -0.2882(15) 0.0416(18) Uani 1 1 d U . .
H2 H -0.3426 0.5384 -0.3241 0.050 Uiso 1 1 calc R . .
C3 C -0.118(3) 0.3945(15) -0.3496(16) 0.0427(18) Uani 1 1 d U . .
H3 H -0.0776 0.4132 -0.4282 0.051 Uiso 1 1 calc R . .
C4 C -0.015(3) 0.2870(15) -0.2936(16) 0.0440(18) Uani 1 1 d U . .
H4 H 0.0982 0.2351 -0.3347 0.053 Uiso 1 1 calc R . .
C5 C -0.073(3) 0.2577(15) -0.1839(16) 0.0423(18) Uani 1 1 d U . .
H5 H -0.0066 0.1828 -0.1523 0.051 Uiso 1 1 calc R . .
C6 C -0.234(2) 0.3382(14) -0.1158(15) 0.0401(18) Uani 1 1 d U . .
C7 C -0.227(3) 0.2048(19) 0.048(2) 0.060(3) Uani 1 1 d U . .
H7A H -0.2845 0.0960 -0.0489 0.072 Uiso 1 1 calc R . .
H7B H -0.0541 0.2249 0.0970 0.072 Uiso 1 1 calc R . .
C8 C -0.323(3) 0.2194(19) 0.171(2) 0.061(3) Uani 1 1 d U . .
H8A H -0.2663 0.3297 0.2657 0.073 Uiso 1 1 calc R . .
H8B H -0.2644 0.1457 0.2146 0.073 Uiso 1 1 calc R . .
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
Ru1 0.0384(7) 0.0212(5) 0.0290(6) 0.0150(4) 0.0117(4) -0.0029(4)
Cl1 0.047(2) 0.052(2) 0.045(2) 0.0347(17) 0.0171(17) 0.0091(16)
Cl2 0.0445(19) 0.0289(15) 0.0328(16) 0.0165(13) 0.0172(14) -0.0038(13)
O1 0.057(7) 0.050(6) 0.048(6) 0.034(5) 0.018(5) 0.000(5)
O2 0.100(11) 0.085(9) 0.096(10) 0.060(8) 0.044(9) 0.005(8)
C1 0.055(4) 0.028(3) 0.028(3) 0.010(3) 0.010(3) -0.012(3)
C2 0.055(4) 0.029(3) 0.030(3) 0.010(3) 0.010(3) -0.015(3)
C3 0.055(4) 0.031(3) 0.030(3) 0.009(3) 0.011(3) -0.017(3)
C4 0.053(4) 0.030(3) 0.031(3) 0.006(3) 0.009(3) -0.015(3)
C5 0.053(4) 0.028(3) 0.029(3) 0.007(3) 0.007(3) -0.013(3)
C6 0.054(4) 0.028(3) 0.027(3) 0.010(3) 0.009(3) -0.012(3)
C7 0.069(8) 0.057(7) 0.056(7) 0.040(6) 0.007(6) -0.014(6)
C8 0.070(8) 0.058(7) 0.056(7) 0.041(6) 0.007(6) -0.016(6)
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'
Cl Cl 0.1484 0.1585 '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'