#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/71/2007161.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2007161
loop_
_publ_author_name
'Meléndez, Enrique'
'Ilarraza, Raimundo'
'Yap, Glenn P.A.'
'Rheingold, Arnold L.'
_publ_section_title
;Bis(acetylacetonato-O,O')(η⁴-trans-2,4-hexadiene)ruthenium(II)
 1/6-Ethanol Solvate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              449
_journal_page_last               451
_journal_paper_doi               10.1107/S0108270197016958
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Ru (C5 H7 O2)2 (C6 H10)] , 1/6C2 H6 O'
_chemical_formula_sum            'C16.33 H25 O4.17 Ru'
_chemical_formula_weight         389.10
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   31.877(7)
_cell_length_b                   31.877(7)
_cell_length_c                   9.6140(10)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      10
_cell_volume                     8460(3)
_diffrn_ambient_temperature      296(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       θ--2θ
_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  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0822
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6446
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.847
_exptl_absorpt_correction_T_max  0.776
_exptl_absorpt_correction_T_min  0.647
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3606
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.470
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.018
_refine_ls_goodness_of_fit_obs   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         4306
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_restrained_S_obs      1.073
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_obs          .0514
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0465P)²+3.3198P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1261
_refine_ls_wR_factor_obs         .1010
_reflns_number_observed          2687
_reflns_number_total             4311
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1341.cif
_cod_data_source_block           test
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0465P)^2^+3.3198P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0465P)^2^+3.3198P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        8460.(3)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2007161
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Ru .440237(14) .121027(14) .61647(4) .03826(14) Uani d . 1 . Ru
O1 .49816(13) .15941(13) .4853(4) .0553(10) Uani d . 1 . O
O2 .46300(13) .07303(12) .6680(4) .0475(9) Uani d . 1 . O
O3 .48904(12) .16375(13) .7663(4) .0492(9) Uani d . 1 . O
O4 .42223(14) .17271(13) .5682(4) .0515(9) Uani d . 1 . O
C1 .5672(2) .1783(3) .3541(8) .094(3) Uani d . 1 . C
H1A .5627(2) .2049(3) .3279(8) .113 Uiso d R 1 . H
H1B .5985(2) .1906(3) .3962(8) .113 Uiso d R 1 . H
H1C .5651(2) .1599(3) .2729(8) .113 Uiso d R 1 . H
C2 .5287(2) .1454(2) .4572(6) .059(2) Uani d . 1 . C
C3 .5289(2) .1049(2) .5114(7) .066(2) Uani d . 1 . C
H3A .5518(2) .0975(2) .4693(7) .079 Uiso d R 1 . H
C4 .4991(2) .0732(2) .6116(6) .0534(15) Uani d . 1 . C
C5 .5087(2) .0342(2) .6653(7) .077(2) Uani d . 1 . C
H5A .4851(2) .0164(2) .7358(7) .093 Uiso d R 1 . H
H5B .5060(2) .0127(2) .5917(7) .093 Uiso d R 1 . H
H5C .5406(2) .0489(2) .7048(7) .093 Uiso d R 1 . H
C6 .5284(3) .2286(2) .9222(7) .085(2) Uani d . 1 . C
H6A .5427(3) .2094(2) .9482(7) .103 Uiso d R 1 . H
H6B .5534(3) .2601(2) .8927(7) .103 Uiso d R 1 . H
H6C .5117(3) .2319(2) 1.0006(7) .103 Uiso d R 1 . H
C7 .4936(2) .2041(2) .8052(6) .0549(15) Uani d . 1 . C
C8 .4686(2) .2260(2) .7495(7) .059(2) Uani d . 1 . C
H8A .4738(2) .2550(2) .7954(7) .071 Uiso d R 1 . H
C9 .4366(2) .2110(2) .6385(6) .0527(14) Uani d . 1 . C
C10 .4155(3) .2422(2) .5959(8) .085(2) Uani d . 1 . C
H10A .3953(3) .2268(2) .5165(8) .102 Uiso d R 1 . H
H10B .3958(3) .2420(2) .6719(8) .102 Uiso d R 1 . H
H10C .4390(3) .2751(2) .5730(8) .102 Uiso d R 1 . H
C11 .3923(2) .0904(2) .9246(6) .061(2) Uani d . 1 . C
H11A .3641(2) .0798(2) .9821(6) .073 Uiso d R 1 . H
H11B .4029(2) .0670(2) .9283(6) .073 Uiso d R 1 . H
H11C .4177(2) .1211(2) .9576(6) .073 Uiso d R 1 . H
C12 .3817(2) .0967(2) .7774(6) .0509(14) Uani d . 1 . C
H12A .3617(2) .1112(2) .7682(6) .061 Uiso d R 1 . H
C13 .3726(2) .0625(2) .6754(6) .0489(13) Uani d . 1 . C
H13A .3690(2) .0316(2) .6989(6) .059 Uiso d R 1 . H
C14 .3708(2) .0754(2) .5341(6) .0512(14) Uani d . 1 . C
H14A .3503(2) .0883(2) .5090(6) .061 Uiso d R 1 . H
C15 .4012(2) .0718(2) .4395(6) .0566(15) Uani d . 1 . C
H15A .4010(2) .0416(2) .4419(6) .068 Uiso d R 1 . H
C16 .4085(3) .0903(3) .2932(6) .083(2) Uani d . 1 . C
H16A .3899(3) .0655(3) .2265(6) .099 Uiso d R 1 . H
H16B .3985(3) .1142(3) .2917(6) .099 Uiso d R 1 . H
H16C .4422(3) .1053(3) .2703(6) .099 Uiso d R 1 . H
O91 .0000 .0000 .282(5) .25(2) Uani d SP .50 . O
C92 .0000 .0000 1.854(8) .27(5) Uani d SP .50 . C
C93 .0000 .0000 .0000 .26(3) Uani d S 1 . C
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O4 Ru O2 . . 176.06(15) yes
O4 Ru O3 . . 92.83(14) yes
O2 Ru O3 . . 83.82(14) yes
O4 Ru O1 . . 85.0(2) yes
O2 Ru O1 . . 92.6(2) yes
O3 Ru O1 . . 83.02(15) yes
O4 Ru C14 . . 81.4(2) no
O2 Ru C14 . . 102.6(2) no
O3 Ru C14 . . 155.2(2) no
O1 Ru C14 . . 120.1(2) no
O4 Ru C13 . . 101.5(2) no
O2 Ru C13 . . 82.0(2) no
O3 Ru C13 . . 119.9(2) no
O1 Ru C13 . . 155.3(2) no
C14 Ru C13 . . 39.7(2) no
O4 Ru C15 . . 96.4(2) no
O2 Ru C15 . . 86.6(2) no
O3 Ru C15 . . 166.7(2) no
O1 Ru C15 . . 88.3(2) no
C14 Ru C15 . . 36.9(2) no
C13 Ru C15 . . 67.5(2) no
O4 Ru C12 . . 85.2(2) no
O2 Ru C12 . . 96.8(2) no
O3 Ru C12 . . 88.2(2) no
O1 Ru C12 . . 166.4(2) no
C14 Ru C12 . . 67.3(2) no
C13 Ru C12 . . 37.0(2) no
C15 Ru C12 . . 102.0(2) no
C2 O1 Ru . . 122.1(4) no
C4 O2 Ru . . 123.4(4) no
C7 O3 Ru . . 122.7(4) no
C9 O4 Ru . . 122.9(4) no
O1 C2 C3 . . 126.6(5) no
O1 C2 C1 . . 112.7(6) no
C3 C2 C1 . . 120.7(6) no
C4 C3 C2 . . 128.3(6) no
O2 C4 C3 . . 126.5(5) no
O2 C4 C5 . . 113.9(6) no
C3 C4 C5 . . 119.6(6) no
O3 C7 C8 . . 125.7(5) no
O3 C7 C6 . . 115.2(5) no
C8 C7 C6 . . 119.0(6) no
C9 C8 C7 . . 128.7(5) no
O4 C9 C8 . . 126.4(5) no
O4 C9 C10 . . 115.3(6) no
C8 C9 C10 . . 118.3(6) no
C13 C12 C11 . . 122.6(5) yes
C13 C12 Ru . . 66.1(3) no
C11 C12 Ru . . 119.8(4) no
C12 C13 C14 . . 118.0(5) yes
C12 C13 Ru . . 76.9(3) no
C14 C13 Ru . . 70.1(3) no
C15 C14 C13 . . 118.2(5) yes
C15 C14 Ru . . 76.4(3) no
C13 C14 Ru . . 70.2(3) no
C14 C15 C16 . . 124.3(6) yes
C14 C15 Ru . . 66.7(3) no
C16 C15 Ru . . 121.1(4) no
O91 C92 C93 10_557 1_557 180.00(3) no
C92 C93 C92 10_557 1_553 180.000(4) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru O4 . 2.051(3) yes
Ru O2 . 2.055(3) yes
Ru O3 . 2.057(3) yes
Ru O1 . 2.058(4) yes
Ru C14 . 2.104(5) yes
Ru C13 . 2.104(5) yes
Ru C15 . 2.226(5) yes
Ru C12 . 2.242(5) yes
O1 C2 . 1.288(7) no
O2 C4 . 1.269(6) no
O3 C7 . 1.277(6) no
O4 C9 . 1.265(6) no
C1 C2 . 1.517(8) no
C2 C3 . 1.394(9) no
C3 C4 . 1.375(8) no
C4 C5 . 1.510(8) no
C6 C7 . 1.498(8) no
C7 C8 . 1.402(8) no
C8 C9 . 1.387(8) no
C9 C10 . 1.509(8) yes
C11 C12 . 1.491(7) yes
C12 C13 . 1.385(7) yes
C13 C14 . 1.429(7) yes
C14 C15 . 1.376(7) yes
C15 C16 . 1.498(8) yes
O91 C92 10_557 1.31(7) no
C92 O91 10_557 1.31(7) no
C92 C93 1_557 1.40(8) no
C93 C92 10_557 1.40(8) no
C93 C92 1_553 1.40(8) no
