#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:26:11 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179110 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/72/4307249.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_4307249
loop_
_publ_author_name
'Elaine Phuay Leng Tay'
'Seah Ling Kuan'
'Weng Kee Leong'
'Lai Yoong Goh'
_publ_section_title
;
Synthetic and X-ray Structural and Reactivity Studies of Cp*RuIV Complexes
Containing Bidentate Dithiocarbonate, Xanthate, Carbonate, and Phosphinate
Ligands (Cp* = η5-C5Me5)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1440
_journal_page_last               1450
_journal_paper_doi               10.1021/ic061781t
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C14 H21 N O Ru S4'
_chemical_formula_weight         448.63
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 113.7110(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8077(3)
_cell_length_b                   24.5807(10)
_cell_length_c                   8.8818(4)
_cell_measurement_reflns_used    6829
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      29.76
_cell_measurement_theta_min      2.63
_cell_volume                     1760.58(12)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.924
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_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  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            20229
_diffrn_reflns_theta_full        29.93
_diffrn_reflns_theta_max         29.93
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    1.362
_exptl_absorpt_correction_T_max  0.9227
_exptl_absorpt_correction_T_min  0.6119
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.112
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         4723
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0500P)²+1.0640P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.0955
_reflns_number_gt                4239
_reflns_number_total             4723
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061781tsi20060920_065925_05.cif
_cod_data_source_block           et9
_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      'P 1 21/n 1 '
_cod_database_code               4307249
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 0.70720(3) 0.121992(8) 1.02862(3) 0.02159(8) Uani 1 1 d . . .
S1 S 0.91295(8) 0.09231(3) 0.93712(9) 0.02693(15) Uani 1 1 d . . .
S2 S 0.64656(9) 0.03039(3) 0.93099(10) 0.02902(16) Uani 1 1 d . . .
S3 S 0.69085(9) 0.08905(3) 1.27446(9) 0.03053(16) Uani 1 1 d . . .
S4 S 0.94356(9) 0.15459(3) 1.25614(9) 0.03042(16) Uani 1 1 d . . .
N1 N 0.8212(3) 0.00095(10) 0.7544(3) 0.0280(5) Uani 1 1 d . . .
O1 O 0.9185(3) 0.13613(12) 1.5414(3) 0.0465(6) Uani 1 1 d . . .
C1 C 0.7985(3) 0.03497(11) 0.8578(3) 0.0236(5) Uani 1 1 d . . .
C2 C 0.9518(4) 0.00856(14) 0.6954(4) 0.0360(7) Uani 1 1 d . . .
H2A H 1.0059 0.0428 0.7341 0.054 Uiso 1 1 calc R . .
H2B H 0.9046 0.0082 0.5774 0.054 Uiso 1 1 calc R . .
H2C H 1.0313 -0.0204 0.7358 0.054 Uiso 1 1 calc R . .
C3 C 0.7105(4) -0.04532(14) 0.6874(5) 0.0426(8) Uani 1 1 d . . .
H3A H 0.6456 -0.0511 0.7507 0.064 Uiso 1 1 calc R . .
H3B H 0.7750 -0.0773 0.6923 0.064 Uiso 1 1 calc R . .
H3C H 0.6382 -0.0380 0.5751 0.064 Uiso 1 1 calc R . .
C4 C 0.8633(4) 0.12866(13) 1.3936(4) 0.0324(6) Uani 1 1 d . . .
C10 C 0.6679(4) 0.19936(12) 0.8949(4) 0.0338(7) Uani 1 1 d . . .
C11 C 0.8010(5) 0.23233(17) 0.8769(6) 0.0611(12) Uani 1 1 d . . .
H11A H 0.7563 0.2667 0.8274 0.092 Uiso 1 1 calc R . .
H11B H 0.8442 0.2132 0.8084 0.092 Uiso 1 1 calc R . .
H11C H 0.8884 0.2384 0.9832 0.092 Uiso 1 1 calc R . .
C20 C 0.5675(4) 0.15857(13) 0.7828(4) 0.0334(7) Uani 1 1 d . . .
C21 C 0.5757(5) 0.14117(18) 0.6249(4) 0.0519(10) Uani 1 1 d . . .
H21A H 0.5851 0.1023 0.6235 0.078 Uiso 1 1 calc R . .
H21B H 0.6705 0.1575 0.6155 0.078 Uiso 1 1 calc R . .
H21C H 0.4768 0.1525 0.5342 0.078 Uiso 1 1 calc R . .
C30 C 0.4461(4) 0.14124(13) 0.8397(4) 0.0339(7) Uani 1 1 d . . .
C31 C 0.3069(4) 0.10181(18) 0.7542(6) 0.0588(11) Uani 1 1 d . . .
H31A H 0.2107 0.1214 0.6825 0.088 Uiso 1 1 calc R . .
H31B H 0.2811 0.0824 0.8346 0.088 Uiso 1 1 calc R . .
H31C H 0.3402 0.0765 0.6909 0.088 Uiso 1 1 calc R . .
C40 C 0.4678(4) 0.17062(14) 0.9830(4) 0.0360(7) Uani 1 1 d . . .
C41 C 0.3551(5) 0.1677(2) 1.0725(6) 0.0651(13) Uani 1 1 d . . .
H41A H 0.4201 0.1694 1.1889 0.098 Uiso 1 1 calc R . .
H41B H 0.2944 0.1341 1.0461 0.098 Uiso 1 1 calc R . .
H41C H 0.2790 0.1977 1.0399 0.098 Uiso 1 1 calc R . .
C50 C 0.6035(4) 0.20628(12) 1.0189(4) 0.0346(7) Uani 1 1 d . . .
C51 C 0.6548(6) 0.24791(16) 1.1520(5) 0.0648(13) Uani 1 1 d . . .
H51A H 0.5754 0.2770 1.1215 0.097 Uiso 1 1 calc R . .
H51B H 0.7619 0.2620 1.1682 0.097 Uiso 1 1 calc R . .
H51C H 0.6602 0.2315 1.2522 0.097 Uiso 1 1 calc R . .
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'
S S 0.1246 0.1234 '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
C10 Ru1 C20 38.04(12) . . ?
C10 Ru1 C50 37.69(12) . . ?
C20 Ru1 C50 62.22(11) . . ?
C10 Ru1 C30 61.97(12) . . ?
C20 Ru1 C30 36.68(12) . . ?
C50 Ru1 C30 60.57(11) . . ?
C10 Ru1 C40 61.50(12) . . ?
C20 Ru1 C40 60.84(11) . . ?
C50 Ru1 C40 35.97(12) . . ?
C30 Ru1 C40 35.65(12) . . ?
C10 Ru1 S1 93.28(9) . . ?
C20 Ru1 S1 89.17(8) . . ?
C50 Ru1 S1 128.48(9) . . ?
C30 Ru1 S1 119.49(9) . . ?
C40 Ru1 S1 149.81(8) . . ?
C10 Ru1 S4 93.52(9) . . ?
C20 Ru1 S4 130.37(9) . . ?
C50 Ru1 S4 85.74(8) . . ?
C30 Ru1 S4 146.21(8) . . ?
C40 Ru1 S4 113.50(9) . . ?
S1 Ru1 S4 82.36(3) . . ?
C10 Ru1 S3 137.26(9) . . ?
C20 Ru1 S3 145.44(9) . . ?
C50 Ru1 S3 100.03(9) . . ?
C30 Ru1 S3 109.20(9) . . ?
C40 Ru1 S3 87.11(8) . . ?
S1 Ru1 S3 122.88(3) . . ?
S4 Ru1 S3 72.04(3) . . ?
C10 Ru1 S2 130.94(9) . . ?
C20 Ru1 S2 94.01(9) . . ?
C50 Ru1 S2 145.41(9) . . ?
C30 Ru1 S2 85.22(8) . . ?
C40 Ru1 S2 111.57(9) . . ?
S1 Ru1 S2 71.19(2) . . ?
S4 Ru1 S2 127.95(3) . . ?
S3 Ru1 S2 85.73(3) . . ?
C1 S1 Ru1 89.41(9) . . ?
C1 S2 Ru1 88.92(9) . . ?
C4 S3 Ru1 90.42(11) . . ?
C4 S4 Ru1 90.50(11) . . ?
C1 N1 C2 122.2(3) . . ?
C1 N1 C3 121.1(3) . . ?
C2 N1 C3 116.6(3) . . ?
N1 C1 S2 125.8(2) . . ?
N1 C1 S1 125.6(2) . . ?
S2 C1 S1 108.60(15) . . ?
O1 C4 S3 127.4(3) . . ?
O1 C4 S4 126.6(3) . . ?
S3 C4 S4 105.94(17) . . ?
C50 C10 C20 106.9(3) . . ?
C50 C10 C11 126.1(3) . . ?
C20 C10 C11 126.7(3) . . ?
C50 C10 Ru1 73.33(17) . . ?
C20 C10 Ru1 71.94(17) . . ?
C11 C10 Ru1 124.8(2) . . ?
C30 C20 C10 107.7(3) . . ?
C30 C20 C21 125.1(3) . . ?
C10 C20 C21 126.9(3) . . ?
C30 C20 Ru1 74.17(18) . . ?
C10 C20 Ru1 70.02(17) . . ?
C21 C20 Ru1 126.1(2) . . ?
C40 C30 C20 108.7(3) . . ?
C40 C30 C31 124.9(3) . . ?
C20 C30 C31 126.2(3) . . ?
C40 C30 Ru1 73.25(17) . . ?
C20 C30 Ru1 69.15(16) . . ?
C31 C30 Ru1 127.7(2) . . ?
C30 C40 C50 108.5(3) . . ?
C30 C40 C41 125.1(4) . . ?
C50 C40 C41 126.1(4) . . ?
C30 C40 Ru1 71.10(17) . . ?
C50 C40 Ru1 69.66(17) . . ?
C41 C40 Ru1 129.2(2) . . ?
C40 C50 C10 108.2(3) . . ?
C40 C50 C51 124.4(4) . . ?
C10 C50 C51 127.0(4) . . ?
C40 C50 Ru1 74.37(17) . . ?
C10 C50 Ru1 68.98(16) . . ?
C51 C50 Ru1 127.8(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 C10 2.194(3) . ?
Ru1 C20 2.220(3) . ?
Ru1 C50 2.252(3) . ?
Ru1 C30 2.285(3) . ?
Ru1 C40 2.313(3) . ?
Ru1 S1 2.3793(7) . ?
Ru1 S4 2.3824(7) . ?
Ru1 S3 2.3869(8) . ?
Ru1 S2 2.3947(7) . ?
S1 C1 1.711(3) . ?
S2 C1 1.711(3) . ?
S3 C4 1.755(3) . ?
S4 C4 1.758(3) . ?
N1 C1 1.315(4) . ?
N1 C2 1.456(4) . ?
N1 C3 1.460(4) . ?
O1 C4 1.217(4) . ?
C10 C50 1.437(5) . ?
C10 C20 1.439(4) . ?
C10 C11 1.486(5) . ?
C20 C30 1.419(5) . ?
C20 C21 1.496(5) . ?
C30 C40 1.408(5) . ?
C30 C31 1.507(5) . ?
C40 C50 1.411(5) . ?
C40 C41 1.503(5) . ?
C50 C51 1.489(5) . ?
