#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:17:47 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179718 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/20/7002003.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_7002003
loop_
_publ_author_name
'Cheng, Yong'
'Xu, Hui-Jun'
'Sun, Jia-Feng'
'Li, Yi-Zhi'
'Chen, Xue-Tai'
'Xue, Zi-Ling'
_publ_section_title
;
 Synthesis, structures and catalytic activities of ruthenium(ii)
 carbonyl chloride complexes containing pyridine-functionalised
 N-heterocyclic carbenes
;
_journal_issue                   35
_journal_name_full               'Dalton Transactions'
_journal_page_first              7132
_journal_paper_doi               10.1039/b904882k
_journal_year                    2009
_chemical_formula_moiety         'C14 H15 Cl2 N3 O2 Ru'
_chemical_formula_sum            'C14 H15 Cl2 N3 O2 Ru'
_chemical_formula_weight         429.26
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 106.647(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.312(12)
_cell_length_b                   6.517(6)
_cell_length_c                   17.998(15)
_cell_measurement_reflns_used    2310
_cell_measurement_temperature    275(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      2.81
_cell_volume                     1608(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SADABS; Bruker, 2000'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      275(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0521
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7795
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    1.316
_exptl_absorpt_correction_T_max  0.77
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.456
_refine_diff_density_min         -1.024
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3140
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0399
_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)+(0.04P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0819
_reflns_number_gt                2363
_reflns_number_total             3140
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b904882k.txt
_cod_data_source_block           1b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      P2(1)/c
_cod_database_code               7002003
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C1 C 0.0586(3) 0.6477(7) 0.8167(2) 0.0312(9) Uani 1 1 d . . .
H1 H 0.0892 0.6113 0.7795 0.037 Uiso 1 1 calc R . .
C2 C -0.0364(3) 0.7093(7) 0.7923(2) 0.0327(9) Uani 1 1 d . . .
H2 H -0.0712 0.7110 0.7400 0.039 Uiso 1 1 calc R . .
C3 C -0.0792(3) 0.7703(6) 0.8500(2) 0.0301(9) Uani 1 1 d . . .
H3 H -0.1430 0.8185 0.8362 0.036 Uiso 1 1 calc R . .
C4 C -0.0273(3) 0.7589(6) 0.9257(3) 0.0305(9) Uani 1 1 d . . .
H4 H -0.0554 0.7972 0.9642 0.037 Uiso 1 1 calc R . .
C5 C 0.0667(3) 0.6905(6) 0.9448(2) 0.0263(8) Uani 1 1 d . . .
C6 C 0.1066(3) 0.7335(6) 1.0875(2) 0.0306(8) Uani 1 1 d . . .
H6 H 0.0494 0.7931 1.0918 0.037 Uiso 1 1 calc R . .
C7 C 0.1866(3) 0.6900(7) 1.1449(3) 0.0347(9) Uani 1 1 d . . .
H7 H 0.1953 0.7145 1.1973 0.042 Uiso 1 1 calc R . .
C8 C 0.2184(3) 0.5882(6) 1.0368(2) 0.0269(8) Uani 1 1 d . . .
C9 C 0.3544(3) 0.5243(7) 1.1609(2) 0.0340(9) Uani 1 1 d . . .
C10 C 0.3633(3) 0.5667(7) 1.2470(2) 0.0383(10) Uani 1 1 d . . .
H10A H 0.4240 0.5125 1.2788 0.057 Uiso 1 1 calc R . .
H10B H 0.3102 0.5020 1.2605 0.057 Uiso 1 1 calc R . .
H10C H 0.3613 0.7120 1.2551 0.057 Uiso 1 1 calc R . .
C11 C 0.3586(3) 0.2929(7) 1.1479(2) 0.0348(10) Uani 1 1 d . . .
H11A H 0.3427 0.2654 1.0933 0.052 Uiso 1 1 calc R . .
H11B H 0.3125 0.2249 1.1691 0.052 Uiso 1 1 calc R . .
H11C H 0.4230 0.2434 1.1731 0.052 Uiso 1 1 calc R . .
C12 C 0.4278(3) 0.6525(7) 1.1367(2) 0.0386(10) Uani 1 1 d . . .
H12A H 0.4238 0.6236 1.0836 0.058 Uiso 1 1 calc R . .
H12B H 0.4921 0.6208 1.1690 0.058 Uiso 1 1 calc R . .
H12C H 0.4143 0.7952 1.1420 0.058 Uiso 1 1 calc R . .
C13 C 0.3703(3) 0.3674(6) 0.9754(2) 0.0287(8) Uani 1 1 d . . .
C14 C 0.3156(3) 0.7481(6) 0.9350(2) 0.0287(8) Uani 1 1 d . . .
Cl1 Cl 0.16207(6) 0.18320(14) 0.93513(5) 0.0268(2) Uani 1 1 d . . .
Cl2 Cl 0.26599(7) 0.42925(18) 0.80873(5) 0.0328(2) Uani 1 1 d . . .
N1 N 0.1097(2) 0.6370(5) 0.89133(17) 0.0223(6) Uani 1 1 d . . .
N2 N 0.1264(2) 0.6719(5) 1.02082(17) 0.0223(6) Uani 1 1 d . . .
N3 N 0.2545(2) 0.6024(5) 1.11323(16) 0.0265(7) Uani 1 1 d . . .
O1 O 0.4427(2) 0.2907(5) 0.99531(18) 0.0403(7) Uani 1 1 d . . .
O2 O 0.3564(2) 0.8923(5) 0.92955(17) 0.0428(7) Uani 1 1 d . . .
Ru1 Ru 0.25043(2) 0.50351(5) 0.937006(16) 0.02293(10) 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'
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'
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
N1 C1 C2 123.2(4) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C1 C2 C3 116.7(4) . . ?
C1 C2 H2 121.6 . . ?
C3 C2 H2 121.6 . . ?
C4 C3 C2 119.9(4) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 119.3(4) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 122.1(4) . . ?
N1 C5 N2 114.0(3) . . ?
C4 C5 N2 123.9(4) . . ?
C7 C6 N2 105.6(4) . . ?
C7 C6 H6 127.2 . . ?
N2 C6 H6 127.2 . . ?
C6 C7 N3 108.5(4) . . ?
C6 C7 H7 125.7 . . ?
N3 C7 H7 125.7 . . ?
N3 C8 N2 104.7(3) . . ?
N3 C8 Ru1 143.9(3) . . ?
N2 C8 Ru1 111.3(2) . . ?
C12 C9 N3 105.7(3) . . ?
C12 C9 C11 116.3(4) . . ?
N3 C9 C11 108.2(3) . . ?
C12 C9 C10 109.2(4) . . ?
N3 C9 C10 107.4(3) . . ?
C11 C9 C10 109.6(4) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O1 C13 Ru1 176.7(4) . . ?
O2 C14 Ru1 175.5(4) . . ?
C5 N1 C1 118.8(3) . . ?
C5 N1 Ru1 114.2(2) . . ?
C1 N1 Ru1 126.5(3) . . ?
C6 N2 C8 111.0(3) . . ?
C6 N2 C5 127.7(3) . . ?
C8 N2 C5 121.3(3) . . ?
C8 N3 C7 110.2(3) . . ?
C8 N3 C9 125.6(3) . . ?
C7 N3 C9 124.1(3) . . ?
C14 Ru1 C13 90.09(18) . . ?
C14 Ru1 C8 91.47(17) . . ?
C13 Ru1 C8 102.41(16) . . ?
C14 Ru1 N1 93.82(15) . . ?
C13 Ru1 N1 175.90(16) . . ?
C8 Ru1 N1 78.72(13) . . ?
C14 Ru1 Cl2 88.23(13) . . ?
C13 Ru1 Cl2 86.12(12) . . ?
C8 Ru1 Cl2 171.46(11) . . ?
N1 Ru1 Cl2 92.78(9) . . ?
C14 Ru1 Cl1 178.12(12) . . ?
C13 Ru1 Cl1 90.94(14) . . ?
C8 Ru1 Cl1 89.84(12) . . ?
N1 Ru1 Cl1 85.12(10) . . ?
Cl2 Ru1 Cl1 90.27(4) . . ?
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
C1 N1 1.335(5) . ?
C1 C2 1.363(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.406(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.353(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.364(5) . ?
C4 H4 0.9300 . ?
C5 N1 1.328(5) . ?
C5 N2 1.396(5) . ?
C6 C7 1.335(6) . ?
C6 N2 1.370(5) . ?
C6 H6 0.9300 . ?
C7 N3 1.383(5) . ?
C7 H7 0.9300 . ?
C8 N3 1.328(5) . ?
C8 N2 1.377(5) . ?
C8 Ru1 2.052(4) . ?
C9 C12 1.501(6) . ?
C9 N3 1.529(5) . ?
C9 C11 1.530(6) . ?
C9 C10 1.542(6) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 O1 1.113(5) . ?
C13 Ru1 1.879(4) . ?
C14 O2 1.126(5) . ?
C14 Ru1 1.852(4) . ?
Cl1 Ru1 2.436(2) . ?
Cl2 Ru1 2.431(2) . ?
N1 Ru1 2.131(3) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 2.3(6) . . . . ?
C1 C2 C3 C4 -2.4(6) . . . . ?
C2 C3 C4 C5 0.9(6) . . . . ?
C3 C4 C5 N1 0.9(6) . . . . ?
C3 C4 C5 N2 -179.7(4) . . . . ?
N2 C6 C7 N3 -0.1(5) . . . . ?
C4 C5 N1 C1 -1.1(6) . . . . ?
N2 C5 N1 C1 179.5(3) . . . . ?
C4 C5 N1 Ru1 -173.3(3) . . . . ?
N2 C5 N1 Ru1 7.3(4) . . . . ?
C2 C1 N1 C5 -0.6(6) . . . . ?
C2 C1 N1 Ru1 170.6(3) . . . . ?
C7 C6 N2 C8 0.6(5) . . . . ?
C7 C6 N2 C5 -177.9(4) . . . . ?
N3 C8 N2 C6 -1.0(4) . . . . ?
Ru1 C8 N2 C6 -178.2(3) . . . . ?
N3 C8 N2 C5 177.7(3) . . . . ?
Ru1 C8 N2 C5 0.4(5) . . . . ?
N1 C5 N2 C6 173.1(3) . . . . ?
C4 C5 N2 C6 -6.3(6) . . . . ?
N1 C5 N2 C8 -5.3(5) . . . . ?
C4 C5 N2 C8 175.3(4) . . . . ?
N2 C8 N3 C7 0.9(5) . . . . ?
Ru1 C8 N3 C7 176.6(4) . . . . ?
N2 C8 N3 C9 178.0(4) . . . . ?
Ru1 C8 N3 C9 -6.3(8) . . . . ?
C6 C7 N3 C8 -0.5(5) . . . . ?
C6 C7 N3 C9 -177.7(4) . . . . ?
C12 C9 N3 C8 65.6(5) . . . . ?
C11 C9 N3 C8 -59.7(5) . . . . ?
C10 C9 N3 C8 -177.9(4) . . . . ?
C12 C9 N3 C7 -117.7(4) . . . . ?
C11 C9 N3 C7 117.0(4) . . . . ?
C10 C9 N3 C7 -1.2(5) . . . . ?
N3 C8 Ru1 C14 -79.3(5) . . . . ?
N2 C8 Ru1 C14 96.3(3) . . . . ?
N3 C8 Ru1 C13 11.1(6) . . . . ?
N2 C8 Ru1 C13 -173.3(3) . . . . ?
N3 C8 Ru1 N1 -172.9(5) . . . . ?
N3 C8 Ru1 Cl1 102.1(5) . . . . ?
N2 C8 Ru1 Cl1 -82.4(3) . . . . ?
C5 N1 Ru1 C14 -96.4(3) . . . . ?
C5 N1 Ru1 C8 -5.6(3) . . . . ?
C1 N1 Ru1 C8 -177.2(3) . . . . ?
C5 N1 Ru1 Cl2 175.2(3) . . . . ?
C1 N1 Ru1 Cl2 3.7(3) . . . . ?
C5 N1 Ru1 Cl1 85.2(3) . . . . ?
C1 N1 Ru1 Cl1 -86.3(3) . . . . ?
