#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:26:11 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179110 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/72/4307246.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_4307246
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            'C15 H25 Cl2 N Ru S2'
_chemical_formula_weight         455.45
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_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            4
_cell_length_a                   15.3251(8)
_cell_length_b                   13.9017(7)
_cell_length_c                   8.7026(5)
_cell_measurement_reflns_used    3946
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      30.28
_cell_measurement_theta_min      2.69
_cell_volume                     1854.04(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      223(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0517
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14849
_diffrn_reflns_theta_full        30.53
_diffrn_reflns_theta_max         30.53
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    1.352
_exptl_absorpt_correction_T_max  0.868576
_exptl_absorpt_correction_T_min  0.704071
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.019
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         2850
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0406P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0797
_refine_ls_wR_factor_ref         0.0839
_reflns_number_gt                2450
_reflns_number_total             2850
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061781tsi20060920_065925_02.cif
_cod_data_source_block           et5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_database_code               4307246
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, 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 0.274796(17) 0.2500 0.38003(3) 0.01969(9) Uani 1 2 d S . .
S1 S 0.21880(5) 0.15159(5) 0.57847(7) 0.03035(15) Uani 1 1 d . . .
Cl1 Cl 0.39045(5) 0.13277(6) 0.39660(9) 0.0439(2) Uani 1 1 d . . .
N1 N 0.1216(2) 0.2500 0.7857(3) 0.0342(7) Uani 1 2 d S . .
C1 C 0.1769(2) 0.2500 0.6690(4) 0.0260(7) Uani 1 2 d S . .
C2 C 0.0889(2) 0.1585(3) 0.8471(3) 0.0473(8) Uani 1 1 d . . .
H2A H 0.0710 0.1682 0.9541 0.057 Uiso 1 1 calc R . .
H2B H 0.1366 0.1115 0.8468 0.057 Uiso 1 1 calc R . .
C3 C 0.0124(2) 0.1173(3) 0.7577(4) 0.0730(13) Uani 1 1 d . . .
H3A H -0.0054 0.0568 0.8036 0.110 Uiso 1 1 calc R . .
H3B H 0.0297 0.1065 0.6519 0.110 Uiso 1 1 calc R . .
H3C H -0.0360 0.1622 0.7607 0.110 Uiso 1 1 calc R . .
C10 C 0.26628(16) 0.19953(19) 0.1256(3) 0.0268(5) Uani 1 1 d . . .
C11 C 0.3279(2) 0.1371(2) 0.0368(3) 0.0423(7) Uani 1 1 d . . .
H11A H 0.3145 0.0700 0.0564 0.063 Uiso 1 1 calc R . .
H11B H 0.3873 0.1505 0.0687 0.063 Uiso 1 1 calc R . .
H11C H 0.3218 0.1503 -0.0721 0.063 Uiso 1 1 calc R . .
C20 C 0.19450(16) 0.16661(17) 0.2158(3) 0.0246(5) Uani 1 1 d . . .
C21 C 0.1673(2) 0.0639(2) 0.2343(3) 0.0441(8) Uani 1 1 d . . .
H21A H 0.1166 0.0606 0.3009 0.066 Uiso 1 1 calc R . .
H21B H 0.2148 0.0274 0.2795 0.066 Uiso 1 1 calc R . .
H21C H 0.1529 0.0371 0.1346 0.066 Uiso 1 1 calc R . .
C30 C 0.1474(2) 0.2500 0.2697(4) 0.0251(7) Uani 1 2 d S . .
C31 C 0.0603(2) 0.2500 0.3442(5) 0.0385(9) Uani 1 2 d S . .
H31A H 0.0436 0.1845 0.3686 0.058 Uiso 0.50 1 calc PR . .
H31B H 0.0177 0.2778 0.2748 0.058 Uiso 0.50 1 calc PR . .
H31C H 0.0627 0.2877 0.4379 0.058 Uiso 0.50 1 calc PR . .
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'
S S 0.1246 0.1234 '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'
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
C30 Ru1 C20 38.40(8) . . ?
C30 Ru1 C20 38.40(8) . 7_565 ?
C20 Ru1 C20 63.16(13) . 7_565 ?
C30 Ru1 C10 61.94(10) . . ?
C20 Ru1 C10 36.52(9) . . ?
C20 Ru1 C10 60.81(9) 7_565 . ?
C30 Ru1 C10 61.94(10) . 7_565 ?
C20 Ru1 C10 60.81(9) . 7_565 ?
C20 Ru1 C10 36.52(9) 7_565 7_565 ?
C10 Ru1 C10 35.10(13) . 7_565 ?
C30 Ru1 S1 89.81(8) . . ?
C20 Ru1 S1 88.10(7) . . ?
C20 Ru1 S1 124.95(7) 7_565 . ?
C10 Ru1 S1 120.02(7) . . ?
C10 Ru1 S1 148.14(6) 7_565 . ?
C30 Ru1 S1 89.81(8) . 7_565 ?
C20 Ru1 S1 124.95(7) . 7_565 ?
C20 Ru1 S1 88.10(7) 7_565 7_565 ?
C10 Ru1 S1 148.14(6) . 7_565 ?
C10 Ru1 S1 120.02(7) 7_565 7_565 ?
S1 Ru1 S1 70.70(3) . 7_565 ?
C30 Ru1 Cl1 133.30(4) . 7_565 ?
C20 Ru1 Cl1 143.21(7) . 7_565 ?
C20 Ru1 Cl1 95.35(7) 7_565 7_565 ?
C10 Ru1 Cl1 107.57(7) . 7_565 ?
C10 Ru1 Cl1 83.94(6) 7_565 7_565 ?
S1 Ru1 Cl1 127.87(3) . 7_565 ?
S1 Ru1 Cl1 80.33(3) 7_565 7_565 ?
C30 Ru1 Cl1 133.30(4) . . ?
C20 Ru1 Cl1 95.35(7) . . ?
C20 Ru1 Cl1 143.21(7) 7_565 . ?
C10 Ru1 Cl1 83.94(6) . . ?
C10 Ru1 Cl1 107.57(7) 7_565 . ?
S1 Ru1 Cl1 80.33(3) . . ?
S1 Ru1 Cl1 127.87(3) 7_565 . ?
Cl1 Ru1 Cl1 85.01(4) 7_565 . ?
C1 S1 Ru1 90.57(10) . . ?
C1 N1 C2 119.88(17) . 7_565 ?
C1 N1 C2 119.88(17) . . ?
C2 N1 C2 120.1(3) 7_565 . ?
N1 C1 S1 126.61(10) . 7_565 ?
N1 C1 S1 126.61(10) . . ?
S1 C1 S1 106.78(19) 7_565 . ?
N1 C2 C3 113.8(3) . . ?
C10 C10 C20 108.71(14) 7_565 . ?
C10 C10 C11 125.42(16) 7_565 . ?
C20 C10 C11 125.8(2) . . ?
C10 C10 Ru1 72.45(6) 7_565 . ?
C20 C10 Ru1 67.43(13) . . ?
C11 C10 Ru1 129.08(18) . . ?
C10 C20 C30 107.9(2) . . ?
C10 C20 C21 125.5(2) . . ?
C30 C20 C21 126.3(2) . . ?
C10 C20 Ru1 76.05(14) . . ?
C30 C20 Ru1 69.39(15) . . ?
C21 C20 Ru1 125.81(18) . . ?
C20 C30 C20 106.8(3) 7_565 . ?
C20 C30 C31 126.29(15) 7_565 . ?
C20 C30 C31 126.29(15) . . ?
C20 C30 Ru1 72.21(16) 7_565 . ?
C20 C30 Ru1 72.21(16) . . ?
C31 C30 Ru1 127.9(3) . . ?
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 C30 2.176(3) . ?
Ru1 C20 2.214(2) . ?
Ru1 C20 2.214(2) 7_565 ?
Ru1 C10 2.327(2) . ?
Ru1 C10 2.327(2) 7_565 ?
Ru1 S1 2.3644(7) . ?
Ru1 S1 2.3644(7) 7_565 ?
Ru1 Cl1 2.4121(7) 7_565 ?
Ru1 Cl1 2.4121(7) . ?
S1 C1 1.704(2) . ?
N1 C1 1.323(4) . ?
N1 C2 1.468(3) 7_565 ?
N1 C2 1.468(3) . ?
C1 S1 1.704(2) 7_565 ?
C2 C3 1.520(4) . ?
C10 C10 1.403(5) 7_565 ?
C10 C20 1.427(3) . ?
C10 C11 1.497(4) . ?
C20 C30 1.444(3) . ?
C20 C21 1.496(3) . ?
C30 C20 1.444(3) 7_565 ?
C30 C31 1.483(5) . ?
