#------------------------------------------------------------------------------
#$Date: 2019-03-01 11:51:38 +0200 (Fri, 01 Mar 2019) $
#$Revision: 213925 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/42/7004275.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_7004275
loop_
_publ_author_name
'Bruce, Michael I.'
'Cole, Marcus L.'
'Fung, Ricky S. C.'
'Forsyth, Craig M.'
'Hilder, Matthias'
'Junk, Peter C.'
'Konstas, Kristina'
_publ_section_title
;
 The reactivity of N-heterocyclic carbenes and their precursors with
 [Ru3(CO)12]
;
_journal_issue                   31
_journal_name_full               'Dalton Transactions'
_journal_page_first              4118
_journal_page_last               4128
_journal_paper_doi               10.1039/B805012K
_journal_year                    2008
_chemical_compound_source        Hexane
_chemical_formula_moiety         'C12.50 H12 N O2 Ru0.50'
_chemical_formula_sum            'C12.5 H12 N O2 Ru0.5'
_chemical_formula_weight         258.77
_chemical_name_common            '[Ru(CO)4(IMes)]'
_chemical_temperature_decomposition 460
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.8629(3)
_cell_length_b                   19.4171(4)
_cell_length_c                   7.6391(3)
_cell_measurement_temperature    123(2)
_cell_volume                     2352.93(11)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        X-Seed
_computing_molecular_graphics    'X-Seed / POV-Ray'
_computing_publication_material  'Microsoft Office 2000'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'psi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1188
_diffrn_reflns_av_sigmaI/netI    0.0787
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            23689
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         3.70
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.699
_exptl_absorpt_correction_T_max  0.8177
_exptl_absorpt_correction_T_min  0.6791
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'performed as part of the DENZO-SMN package'
_exptl_crystal_colour            pink-orange
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.272
_refine_diff_density_min         -1.082
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2998
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0597
_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)+(0.0553P)²+4.6972P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1226
_reflns_number_gt                2231
_reflns_number_total             2998
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B805012K.txt
_cod_data_source_block           Compound_1.cif
_cod_depositor_comments
;
  Moved the _audit_creation_method data item out of the loop.

  Antanas Vaitkus,
  2019-03-01

The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been '460
(dec.)'. The value '460 (dec.)' was changed to '460'.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C12.50 H12 N O2 Ru0.50'
_cod_database_code               7004275
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, 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 0.04639(3) 0.7500 0.10908(6) 0.01361(14) Uani 1 2 d S . .
O1 O 0.11051(19) 0.61199(14) 0.2578(4) 0.0308(7) Uani 1 1 d . . .
O2 O -0.1152(3) 0.7500 -0.1142(6) 0.0294(10) Uani 1 2 d S . .
O3 O -0.0633(3) 0.7500 0.4378(6) 0.0326(11) Uani 1 2 d S . .
N1 N 0.13695(19) 0.69488(14) -0.2308(4) 0.0142(7) Uani 1 1 d . . .
C1 C 0.1155(3) 0.7500 -0.1289(7) 0.0125(11) Uani 1 2 d S . .
C2 C 0.1696(2) 0.71534(19) -0.3908(5) 0.0182(8) Uani 1 1 d . . .
H2 H 0.1883 0.6861 -0.4827 0.022 Uiso 1 1 calc R . .
C3 C 0.1397(2) 0.62282(18) -0.1788(5) 0.0152(8) Uani 1 1 d . . .
C4 C 0.0745(2) 0.57902(19) -0.2269(5) 0.0184(8) Uani 1 1 d . . .
C5 C 0.0831(3) 0.50932(19) -0.1816(5) 0.0202(8) Uani 1 1 d . . .
H5 H 0.0389 0.4783 -0.2099 0.024 Uiso 1 1 calc R . .
C6 C 0.1534(3) 0.4846(2) -0.0979(5) 0.0222(9) Uani 1 1 d . . .
C7 C 0.2176(2) 0.5305(2) -0.0540(5) 0.0206(9) Uani 1 1 d . . .
H7 H 0.2664 0.5136 0.0043 0.025 Uiso 1 1 calc R . .
C8 C 0.2123(2) 0.5999(2) -0.0931(5) 0.0173(8) Uani 1 1 d . . .
C9 C -0.0018(2) 0.6032(2) -0.3257(6) 0.0232(9) Uani 1 1 d . . .
H9A H -0.0184 0.6489 -0.2830 0.035 Uiso 1 1 calc R . .
H9B H -0.0482 0.5707 -0.3077 0.035 Uiso 1 1 calc R . .
H9C H 0.0115 0.6060 -0.4508 0.035 Uiso 1 1 calc R . .
C10 C 0.1621(3) 0.4091(2) -0.0541(6) 0.0307(11) Uani 1 1 d . . .
H10A H 0.1066 0.3870 -0.0598 0.046 Uiso 1 1 calc R . .
H10B H 0.1851 0.4041 0.0643 0.046 Uiso 1 1 calc R . .
H10C H 0.2001 0.3871 -0.1383 0.046 Uiso 1 1 calc R . .
C11 C 0.2814(2) 0.6491(2) -0.0421(6) 0.0218(9) Uani 1 1 d . . .
H11A H 0.3285 0.6233 0.0089 0.033 Uiso 1 1 calc R . .
H11B H 0.2598 0.6820 0.0441 0.033 Uiso 1 1 calc R . .
H11C H 0.3009 0.6740 -0.1461 0.033 Uiso 1 1 calc R . .
C12 C 0.0924(2) 0.6624(2) 0.1910(5) 0.0213(9) Uani 1 1 d . . .
C13 C -0.0531(4) 0.7500 -0.0359(8) 0.0191(12) Uani 1 2 d S . .
C14 C -0.0224(3) 0.7500 0.3159(8) 0.0190(12) Uani 1 2 d S . .
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'
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
C14 Ru1 C13 90.4(2) . . ?
C14 Ru1 C12 87.06(14) . 8_575 ?
C13 Ru1 C12 119.33(12) . 8_575 ?
C14 Ru1 C12 87.06(14) . . ?
C13 Ru1 C12 119.33(12) . . ?
C12 Ru1 C12 121.0(2) 8_575 . ?
C14 Ru1 C1 176.5(2) . . ?
C13 Ru1 C1 86.0(2) . . ?
C12 Ru1 C1 94.67(13) 8_575 . ?
C12 Ru1 C1 94.67(13) . . ?
C1 N1 C2 111.8(3) . . ?
C1 N1 C3 127.2(3) . . ?
C2 N1 C3 120.4(3) . . ?
N1 C1 N1 103.1(4) . 8_575 ?
N1 C1 Ru1 128.1(2) . . ?
N1 C1 Ru1 128.1(2) 8_575 . ?
C2 C2 N1 106.7(2) 8_575 . ?
C4 C3 C8 122.9(3) . . ?
C4 C3 N1 119.6(3) . . ?
C8 C3 N1 117.3(3) . . ?
C3 C4 C5 116.9(4) . . ?
C3 C4 C9 122.8(3) . . ?
C5 C4 C9 120.3(4) . . ?
C6 C5 C4 122.2(4) . . ?
C5 C6 C7 118.8(4) . . ?
C5 C6 C10 121.2(4) . . ?
C7 C6 C10 120.0(4) . . ?
C8 C7 C6 121.7(4) . . ?
C7 C8 C3 117.5(4) . . ?
C7 C8 C11 121.2(4) . . ?
C3 C8 C11 121.3(3) . . ?
O1 C12 Ru1 169.9(4) . . ?
O2 C13 Ru1 176.3(5) . . ?
O3 C14 Ru1 179.8(5) . . ?
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 C14 1.920(6) . ?
Ru1 C13 1.928(6) . ?
Ru1 C12 1.954(4) 8_575 ?
Ru1 C12 1.954(4) . ?
Ru1 C1 2.123(5) . ?
O1 C12 1.140(5) . ?
O2 C13 1.153(7) . ?
O3 C14 1.135(7) . ?
N1 C1 1.367(4) . ?
N1 C2 1.385(5) . ?
N1 C3 1.455(4) . ?
C1 N1 1.367(4) 8_575 ?
C2 C2 1.346(7) 8_575 ?
C3 C4 1.388(5) . ?
C3 C8 1.398(5) . ?
C4 C5 1.404(5) . ?
C4 C9 1.502(6) . ?
C5 C6 1.372(6) . ?
C6 C7 1.395(6) . ?
C6 C10 1.510(5) . ?
C7 C8 1.383(5) . ?
C8 C11 1.505(5) . ?
