#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:50:15 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179157 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/18/4311842.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_4311842
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                 100.244(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3892(10)
_cell_length_b                   13.553(2)
_cell_length_c                   13.079(2)
_cell_measurement_pressure       7120000
_cell_measurement_reflns_used    946
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.54
_cell_measurement_theta_min      2.96
_cell_volume                     1288.9(3)
_computing_cell_refinement       'Crysalis (Oxford Diffraction)'
_computing_data_collection       'Crysalis (Oxford Diffraction)'
_computing_data_reduction
;
 WinIntergrStp 3.3 (Angel, J. Appl. Cryst. 2003)
 Absorb (Angel, J. Appl. Cryst. 2004)
;
_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         7120000
_diffrn_ambient_temperature      293(2)
_diffrn_detector_type            'point detector'
_diffrn_measured_fraction_theta_full 0.327
_diffrn_measured_fraction_theta_max 0.327
_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_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0493
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            946
_diffrn_reflns_theta_full        22.54
_diffrn_reflns_theta_max         22.54
_diffrn_reflns_theta_min         2.96
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.553
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
 Correction for absorption affects of the diamond anvil cell
 and the sample were made using ABSORB 5.3.  Reference: 
 Angel,R.J.; Downs,R. T.; Finger, L. W.; High Temperature and High 
 Pressure Crystal Chemistry, Ed. 2000, 41, 559-596. 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.295
_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         0.700
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.314
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         554
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.282
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0453
_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)+(0.0087P)²+51.6931P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.1142
_reflns_number_gt                513
_reflns_number_total             554
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049617ysi20040322_044432_9.cif
_cod_data_source_block           71kbar
_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_sg_symbol_H-M      'P 21/n'
_cod_database_code               4311842
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 0.4291(3) -0.02723(13) 0.2161(4) 0.0096(6) Uiso 1 1 d D . .
Ru2 Ru 0.4347(3) 0.17789(13) 0.2036(4) 0.0095(6) Uiso 1 1 d D . .
Ru3 Ru 0.7045(3) 0.07837(13) 0.3404(4) 0.0091(6) Uiso 1 1 d D . .
C11 C 0.586(4) -0.0285(19) 0.114(3) 0.025(8) Uiso 1 1 d D . .
C12 C 0.271(4) -0.0173(15) 0.316(3) 0.007(6) Uiso 1 1 d D . .
C13 C 0.525(3) -0.1501(14) 0.270(4) 0.006(6) Uiso 1 1 d D . .
C14 C 0.215(3) -0.0533(17) 0.116(3) 0.017(7) Uiso 1 1 d D . .
C21 C 0.598(4) 0.1691(15) 0.106(3) 0.009(6) Uiso 1 1 d D . .
C22 C 0.289(4) 0.1833(18) 0.312(3) 0.020(7) Uiso 1 1 d D . .
C23 C 0.224(3) 0.1977(19) 0.099(3) 0.026(8) Uiso 1 1 d D . .
C24 C 0.528(3) 0.3046(13) 0.248(4) 0.006(6) Uiso 1 1 d D . .
C31 C 0.865(3) 0.0731(15) 0.241(3) 0.004(5) Uiso 1 1 d D . .
C32 C 0.554(4) 0.0926(16) 0.445(3) 0.016(7) Uiso 1 1 d D . .
C33 C 0.824(3) 0.1950(16) 0.396(4) 0.017(7) Uiso 1 1 d D . .
C34 C 0.821(3) -0.0343(16) 0.410(4) 0.017(7) Uiso 1 1 d D . .
O11 O 0.676(3) -0.0381(11) 0.052(3) 0.015(4) Uiso 1 1 d D . .
O12 O 0.183(3) -0.0197(12) 0.379(3) 0.025(5) Uiso 1 1 d D . .
O13 O 0.581(3) -0.2224(12) 0.302(3) 0.021(5) Uiso 1 1 d D . .
O14 O 0.083(2) -0.0707(11) 0.062(3) 0.017(4) Uiso 1 1 d D . .
O21 O 0.686(3) 0.1773(11) 0.044(3) 0.017(4) Uiso 1 1 d D . .
O22 O 0.200(3) 0.1983(12) 0.371(3) 0.029(5) Uiso 1 1 d D . .
O23 O 0.104(2) 0.2107(11) 0.036(3) 0.019(5) Uiso 1 1 d D . .
O24 O 0.591(3) 0.3756(11) 0.274(3) 0.019(5) Uiso 1 1 d D . .
O31 O 0.965(3) 0.0773(12) 0.184(3) 0.019(4) Uiso 1 1 d D . .
O32 O 0.471(2) 0.1050(10) 0.508(3) 0.011(4) Uiso 1 1 d D . .
O33 O 0.884(3) 0.2668(11) 0.421(3) 0.018(5) Uiso 1 1 d D . .
O34 O 0.890(2) -0.1021(11) 0.451(3) 0.016(5) Uiso 1 1 d 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 C14 107.6(14) . . ?
C13 Ru1 C12 92.5(13) . . ?
C14 Ru1 C12 87.0(16) . . ?
C13 Ru1 C11 90.9(14) . . ?
C14 Ru1 C11 93.2(17) . . ?
C12 Ru1 C11 176.4(10) . . ?
C13 Ru1 Ru3 92.9(11) . . ?
C14 Ru1 Ru3 159.5(7) . . ?
C12 Ru1 Ru3 92.1(11) . . ?
C11 Ru1 Ru3 86.5(12) . . ?
C13 Ru1 Ru2 152.9(11) . . ?
C14 Ru1 Ru2 99.5(7) . . ?
C12 Ru1 Ru2 89.3(6) . . ?
C11 Ru1 Ru2 87.2(8) . . ?
Ru3 Ru1 Ru2 60.06(13) . . ?
C23 Ru2 C24 107.5(15) . . ?
C23 Ru2 C21 93.7(17) . . ?
C24 Ru2 C21 91.3(13) . . ?
C23 Ru2 C22 91.5(17) . . ?
C24 Ru2 C22 87.7(13) . . ?
C21 Ru2 C22 174.7(17) . . ?
C23 Ru2 Ru3 159.1(8) . . ?
C24 Ru2 Ru3 93.5(13) . . ?
C21 Ru2 Ru3 86.2(12) . . ?
C22 Ru2 Ru3 88.7(12) . . ?
C23 Ru2 Ru1 99.4(8) . . ?
C24 Ru2 Ru1 152.9(14) . . ?
C21 Ru2 Ru1 89.7(6) . . ?
C22 Ru2 Ru1 88.8(7) . . ?
Ru3 Ru2 Ru1 59.64(12) . . ?
C33 Ru3 C34 110.3(18) . . ?
C33 Ru3 C31 89.3(14) . . ?
C34 Ru3 C31 90.7(14) . . ?
C33 Ru3 C32 86.2(15) . . ?
C34 Ru3 C32 90.7(15) . . ?
C31 Ru3 C32 175.5(12) . . ?
C33 Ru3 Ru1 154.5(13) . . ?
C34 Ru3 Ru1 95.0(11) . . ?
C31 Ru3 Ru1 93.5(10) . . ?
C32 Ru3 Ru1 90.6(11) . . ?
C33 Ru3 Ru2 94.2(13) . . ?
C34 Ru3 Ru2 155.3(11) . . ?
C31 Ru3 Ru2 92.3(11) . . ?
C32 Ru3 Ru2 88.2(12) . . ?
Ru1 Ru3 Ru2 60.30(11) . . ?
O11 C11 Ru1 174(2) . . ?
O12 C12 Ru1 174(2) . . ?
O13 C13 Ru1 179(3) . . ?
O14 C14 Ru1 176(3) . . ?
O21 C21 Ru2 170(2) . . ?
O22 C22 Ru2 171(2) . . ?
O23 C23 Ru2 177(3) . . ?
O24 C24 Ru2 176(2) . . ?
O31 C31 Ru3 175(2) . . ?
O32 C32 Ru3 176(3) . . ?
O33 C33 Ru3 174(4) . . ?
O34 C34 Ru3 180(2) . . ?
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 1.89(2) . ?
Ru1 C14 1.90(3) . ?
Ru1 C12 1.91(2) . ?
Ru1 C11 1.92(2) . ?
Ru1 Ru3 2.767(5) . ?
Ru1 Ru2 2.786(2) . ?
Ru2 C23 1.90(3) . ?
Ru2 C24 1.90(2) . ?
Ru2 C21 1.92(2) . ?
Ru2 C22 1.92(2) . ?
Ru2 Ru3 2.779(5) . ?
Ru3 C33 1.89(2) . ?
Ru3 C34 1.90(2) . ?
Ru3 C31 1.92(2) . ?
Ru3 C32 1.92(2) . ?
C11 O11 1.15(3) . ?
C12 O12 1.14(3) . ?
C13 O13 1.12(3) . ?
C14 O14 1.12(3) . ?
C21 O21 1.13(4) . ?
C22 O22 1.12(3) . ?
C23 O23 1.12(4) . ?
C24 O24 1.09(3) . ?
C31 O31 1.14(3) . ?
C32 O32 1.12(3) . ?
C33 O33 1.10(3) . ?
C34 O34 1.14(3) . ?
