#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:50:15 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179157 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/18/4311835.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_4311835
loop_
_publ_author_name
'Carla Slebodnick'
'Jing Zhao'
'Ross Angel'
'Brian E. Hanson'
'Yang Song'
'Zhenxian Liu'
'Russell J. Hemley'
_publ_contact_author_address
;
Department Of Chemistry, Virginia Tech, Blacksburg, VA 24061
;
_publ_contact_author_email       hanson@vt.edu
_publ_contact_author_fax         '540 231-3255'
_publ_contact_author_name        'Brian E. Hanson'
_publ_contact_author_phone       '540 231 7206'
_publ_section_title
;
 High Pressure Study of Ru3(CO)12 by X-ray Diffraction, Raman, and
 Infrared Spectroscopy
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5245
_journal_page_last               5252
_journal_paper_doi               10.1021/ic049617y
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C12 O12 Ru3'
_chemical_formula_sum            'C12 O12 Ru3'
_chemical_formula_weight         639.33
_chemical_name_common            'triruthenium dodecacarbonyl'
_chemical_name_systematic        'triruthenium dodecacarbonyl'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 100.61(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0796(16)
_cell_length_b                   14.794(3)
_cell_length_c                   14.542(3)
_cell_measurement_pressure       100
_cell_measurement_reflns_used    3341
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.54
_cell_measurement_theta_min      2.70
_cell_volume                     1708.5(6)
_computing_cell_refinement       'Crysalis (Oxford Diffraction)'
_computing_data_collection       'Crysalis (Oxford Diffraction)'
_computing_data_reduction
;
 WinIntergrStp 3.3 (Angel, J. Appl. Cryst. 2003)
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material
;
 Bruker SHELXTL (Sheldrick, 2001) and PLATON (Spek, A. L., J Appl. 
 Cryst., 2003)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
 coordinates obtained from CCDC (Allan, Acta Cryst B., 2002 and Bruno et al. 
 Acta Cryst. B, 2002) from the structure by 
 Churchill, et al. (Inorg Chem, 1977).
;
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      293(2)
_diffrn_detector_type            'point detector'
_diffrn_measured_fraction_theta_full 0.806
_diffrn_measured_fraction_theta_max 0.806
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 1'
_diffrn_measurement_method       'constant precision omega scans at phi=0'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_sigmaI/netI    0.0543
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3341
_diffrn_reflns_theta_full        22.54
_diffrn_reflns_theta_max         22.54
_diffrn_reflns_theta_min         2.70
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.680
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_correction_T_min  0.704
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
 ABSORB 5.3 (Angel RJ (2004) J. Appl Cryst)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.237
_refine_diff_density_min         -0.828
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         1810
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0346
_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/[σ²(Fo²)+(0.0587P)²+1.2057P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.0972
_reflns_number_gt                1802
_reflns_number_total             1810
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049617ysi20040322_044432_2.cif
_cod_data_source_block           air
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian'
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_cell_volume        1708.4(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4311835
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.44220(6) -0.02321(4) 0.22304(4) 0.0300(2) Uani 1 1 d . . .
Ru2 Ru 0.44191(7) 0.16851(4) 0.20707(4) 0.0321(2) Uani 1 1 d . . .
Ru3 Ru 0.69444(7) 0.08060(4) 0.33812(4) 0.0285(2) Uani 1 1 d . . .
C11 C 0.5810(10) -0.0302(5) 0.1297(5) 0.0380(18) Uani 1 1 d . . .
C12 C 0.3042(9) -0.0134(6) 0.3161(6) 0.0400(19) Uani 1 1 d . . .
C13 C 0.5202(10) -0.1386(6) 0.2691(6) 0.045(2) Uani 1 1 d . . .
C14 C 0.2462(11) -0.0490(6) 0.1300(6) 0.046(2) Uani 1 1 d . . .
C21 C 0.5871(10) 0.1605(5) 0.1160(6) 0.0416(19) Uani 1 1 d . . .
C22 C 0.2989(10) 0.1763(6) 0.2977(6) 0.048(2) Uani 1 1 d . . .
C23 C 0.2499(10) 0.1831(6) 0.1083(6) 0.047(2) Uani 1 1 d . . .
C24 C 0.5181(10) 0.2878(7) 0.2386(6) 0.048(2) Uani 1 1 d . . .
C31 C 0.8346(10) 0.0715(5) 0.2460(6) 0.0365(18) Uani 1 1 d . . .
C32 C 0.5522(9) 0.0960(5) 0.4279(5) 0.0352(18) Uani 1 1 d . . .
C33 C 0.8200(9) 0.1821(6) 0.3909(5) 0.0376(18) Uani 1 1 d . . .
C34 C 0.8085(9) -0.0187(5) 0.4048(5) 0.0367(17) Uani 1 1 d . . .
O11 O 0.6575(8) -0.0420(5) 0.0730(4) 0.0567(15) Uani 1 1 d . . .
O12 O 0.2164(8) -0.0159(5) 0.3691(4) 0.0592(17) Uani 1 1 d . . .
O13 O 0.5661(8) -0.2071(5) 0.2989(5) 0.0686(18) Uani 1 1 d . . .
O14 O 0.1313(9) -0.0656(5) 0.0775(5) 0.079(2) Uani 1 1 d . . .
O21 O 0.6659(8) 0.1634(4) 0.0593(4) 0.0585(17) Uani 1 1 d . . .
O22 O 0.2087(9) 0.1871(6) 0.3475(5) 0.073(2) Uani 1 1 d . . .
O23 O 0.1382(8) 0.1910(6) 0.0508(4) 0.076(2) Uani 1 1 d . . .
O24 O 0.5640(8) 0.3593(5) 0.2580(5) 0.072(2) Uani 1 1 d . . .
O31 O 0.9309(8) 0.0675(4) 0.1977(4) 0.0532(17) Uani 1 1 d . . .
O32 O 0.4828(7) 0.1068(4) 0.4886(4) 0.0543(15) Uani 1 1 d . . .
O33 O 0.8943(8) 0.2427(5) 0.4222(5) 0.0642(17) Uani 1 1 d . . .
O34 O 0.8753(8) -0.0783(4) 0.4440(5) 0.0595(17) Uani 1 1 d . . .
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'
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
C13 Ru1 C12 91.0(3) . . ?
C13 Ru1 C11 90.1(3) . . ?
C12 Ru1 C11 178.7(3) . . ?
C13 Ru1 C14 104.3(4) . . ?
C12 Ru1 C14 90.1(3) . . ?
C11 Ru1 C14 90.2(3) . . ?
C13 Ru1 Ru3 97.1(3) . . ?
C12 Ru1 Ru3 89.4(2) . . ?
C11 Ru1 Ru3 89.8(2) . . ?
C14 Ru1 Ru3 158.7(3) . . ?
C13 Ru1 Ru2 156.9(3) . . ?
C12 Ru1 Ru2 89.4(2) . . ?
C11 Ru1 Ru2 89.3(2) . . ?
C14 Ru1 Ru2 98.8(3) . . ?
Ru3 Ru1 Ru2 59.89(2) . . ?
C24 Ru2 C22 89.3(4) . . ?
C24 Ru2 C23 104.9(4) . . ?
C22 Ru2 C23 90.1(3) . . ?
C24 Ru2 C21 90.7(3) . . ?
C22 Ru2 C21 179.7(3) . . ?
C23 Ru2 C21 90.2(3) . . ?
C24 Ru2 Ru3 95.9(2) . . ?
C22 Ru2 Ru3 90.9(2) . . ?
C23 Ru2 Ru3 159.2(3) . . ?
C21 Ru2 Ru3 88.8(2) . . ?
C24 Ru2 Ru1 155.8(2) . . ?
C22 Ru2 Ru1 89.8(3) . . ?
C23 Ru2 Ru1 99.3(3) . . ?
C21 Ru2 Ru1 90.2(2) . . ?
Ru3 Ru2 Ru1 59.94(2) . . ?
C33 Ru3 C34 103.5(3) . . ?
C33 Ru3 C32 88.5(3) . . ?
C34 Ru3 C32 92.3(3) . . ?
C33 Ru3 C31 89.9(3) . . ?
C34 Ru3 C31 90.5(3) . . ?
C32 Ru3 C31 177.0(3) . . ?
C33 Ru3 Ru2 100.0(2) . . ?
C34 Ru3 Ru2 156.5(2) . . ?
C32 Ru3 Ru2 87.4(2) . . ?
C31 Ru3 Ru2 90.4(2) . . ?
C33 Ru3 Ru1 160.2(2) . . ?
C34 Ru3 Ru1 96.3(2) . . ?
C32 Ru3 Ru1 90.6(2) . . ?
C31 Ru3 Ru1 90.1(2) . . ?
Ru2 Ru3 Ru1 60.17(3) . . ?
O11 C11 Ru1 173.8(7) . . ?
O12 C12 Ru1 173.3(7) . . ?
O13 C13 Ru1 178.2(8) . . ?
O14 C14 Ru1 178.2(9) . . ?
O21 C21 Ru2 173.5(7) . . ?
O22 C22 Ru2 174.3(7) . . ?
O23 C23 Ru2 179.5(9) . . ?
O24 C24 Ru2 179.7(8) . . ?
O31 C31 Ru3 173.5(7) . . ?
O32 C32 Ru3 172.5(6) . . ?
O33 C33 Ru3 179.8(7) . . ?
O34 C34 Ru3 179.4(8) . . ?
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 C13 1.897(10) . ?
Ru1 C12 1.910(8) . ?
Ru1 C11 1.916(7) . ?
Ru1 C14 1.923(9) . ?
Ru1 Ru3 2.8388(10) . ?
Ru1 Ru2 2.8455(10) . ?
Ru2 C24 1.897(10) . ?
Ru2 C22 1.910(9) . ?
Ru2 C23 1.922(9) . ?
Ru2 C21 1.927(9) . ?
Ru2 Ru3 2.8374(11) . ?
Ru3 C33 1.895(8) . ?
Ru3 C34 1.902(8) . ?
Ru3 C32 1.906(8) . ?
Ru3 C31 1.912(9) . ?
C11 O11 1.132(9) . ?
C12 O12 1.141(9) . ?
C13 O13 1.137(11) . ?
C14 O14 1.115(10) . ?
C21 O21 1.132(9) . ?
C22 O22 1.129(10) . ?
C23 O23 1.117(10) . ?
C24 O24 1.140(11) . ?
C31 O31 1.141(10) . ?
C32 O32 1.140(9) . ?
C33 O33 1.126(10) . ?
C34 O34 1.131(9) . ?
