#------------------------------------------------------------------------------
#$Date: 2016-03-21 14:35:21 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178717 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/28/4082824.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_4082824
loop_
_publ_author_name
'Vajpayee, Vaishali'
'Bivaud, Sébastien'
'Goeb, Sébastien'
'Croué, Vincent'
'Allain, Magali'
'Popp, Brian V.'
'Garci, Amine'
'Therrien, Bruno'
'Sallé, Marc'
_publ_section_title
;
 Electron-Rich Arene--Ruthenium Metalla-architectures Incorporating
 Tetrapyridyl--Tetrathiafulvene Donor Moieties
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1651
_journal_paper_doi               10.1021/om401142j
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C26 H16 N4 S4'
_chemical_formula_sum            'C26 H16 N4 S4'
_chemical_formula_weight         512.67
_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'
_audit_creation_date             2011-07-01T12:09:04-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 94.07(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.699(1)
_cell_length_b                   11.373(1)
_cell_length_c                   17.859(3)
_cell_measurement_reflns_used    6927
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      3.76
_cell_volume                     1154.6(3)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'DIAMOND 3.2g (Crystal Impact GbR 2005)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0681
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            26136
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         3.76
_exptl_absorpt_coefficient_mu    0.436
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 '(SADABS (Sheldrick, Bruker, 2008))'
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.324
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         3337
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0265P)²+0.5828P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0861
_reflns_number_gt                2158
_reflns_number_total             3337
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om401142j_si_002.cif
_cod_data_source_block           L1
_cod_depositor_comments          'Adding full bibliography for 4082824.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4082824
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_calc_flag
C1 C 0.5486(4) 0.45911(16) 0.02314(10) 0.0257(4) Uani 1 d
C2 C 0.6653(3) 0.32415(15) 0.13703(10) 0.0198(4) Uani 1 d
C3 C 0.7962(3) 0.28552(15) 0.08255(9) 0.0195(4) Uani 1 d
C4 C 0.6714(3) 0.28203(15) 0.21603(9) 0.0194(4) Uani 1 d
C5 C 0.4934(4) 0.21224(18) 0.24128(11) 0.0278(4) Uani 1 d
C6 C 0.5107(4) 0.17562(19) 0.31515(12) 0.0335(5) Uani 1 d
C7 C 0.8527(4) 0.2738(2) 0.34060(12) 0.0343(5) Uani 1 d
C8 C 0.8538(4) 0.31400(19) 0.26748(11) 0.0286(5) Uani 1 d
C9 C 0.9654(3) 0.18670(15) 0.08531(10) 0.0199(4) Uani 1 d
C10 C 0.9374(4) 0.08701(17) 0.12918(11) 0.0247(4) Uani 1 d
C11 C 1.1003(4) -0.00268(18) 0.12785(12) 0.0303(5) Uani 1 d
C12 C 1.3105(4) 0.09443(18) 0.04395(11) 0.0290(5) Uani 1 d
C13 C 1.1569(3) 0.18837(17) 0.04122(10) 0.0241(4) Uani 1 d
N1 N 0.6859(3) 0.20466(16) 0.36509(9) 0.0338(4) Uani 1 d
N2 N 1.2875(3) -0.00121(15) 0.08644(10) 0.0323(4) Uani 1 d
S1 S 0.47307(10) 0.44166(4) 0.11637(3) 0.02945(14) Uani 1 d
S2 S 0.76285(10) 0.36020(4) -0.00412(3) 0.03208(15) Uani 1 d
H5 H 0.364(4) 0.192(2) 0.2077(13) 0.048(7) Uiso 1 d
H6 H 0.401(4) 0.129(2) 0.3306(13) 0.043(7) Uiso 1 d
H7 H 0.965(4) 0.296(2) 0.3749(13) 0.047(7) Uiso 1 d
H8 H 0.967(4) 0.3632(18) 0.2532(11) 0.027(5) Uiso 1 d
H10 H 0.811(4) 0.0765(17) 0.1582(12) 0.032(6) Uiso 1 d
H11 H 1.086(4) -0.0716(19) 0.1588(12) 0.035(6) Uiso 1 d
H12 H 1.432(4) 0.0950(18) 0.0122(12) 0.031(6) Uiso 1 d
H13 H 1.188(3) 0.2528(17) 0.0096(11) 0.021(5) Uiso 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 0 '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'
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
C1 C1 S2 122.71(19) 3_665
C1 C1 S1 122.97(19) 3_665
S2 C1 S1 114.32(10) .
C3 C2 C4 127.26(16) .
C3 C2 S1 117.98(13) .
C4 C2 S1 114.69(13) .
C2 C3 C9 128.28(16) .
C2 C3 S2 116.61(14) .
C9 C3 S2 115.12(12) .
C8 C4 C5 117.76(17) .
C8 C4 C2 120.66(17) .
C5 C4 C2 121.57(17) .
C6 C5 C4 118.6(2) .
C6 C5 H5 122.0(14) .
C4 C5 H5 119.4(14) .
N1 C6 C5 124.4(2) .
N1 C6 H6 117.1(15) .
C5 C6 H6 118.5(15) .
N1 C7 C8 123.8(2) .
N1 C7 H7 116.0(16) .
C8 C7 H7 120.1(16) .
C7 C8 C4 119.0(2) .
C7 C8 H8 121.5(13) .
C4 C8 H8 119.5(13) .
C13 C9 C10 117.08(17) .
C13 C9 C3 120.44(16) .
C10 C9 C3 122.44(17) .
C11 C10 C9 119.17(19) .
C11 C10 H10 117.7(13) .
C9 C10 H10 123.1(13) .
N2 C11 C10 124.25(19) .
N2 C11 H11 115.4(13) .
C10 C11 H11 120.3(13) .
N2 C12 C13 124.19(19) .
N2 C12 H12 117.4(13) .
C13 C12 H12 118.3(13) .
C12 C13 C9 119.40(18) .
C12 C13 H13 118.3(11) .
C9 C13 H13 122.3(11) .
C7 N1 C6 116.43(17) .
C12 N2 C11 115.89(18) .
C2 S1 C1 95.40(9) .
C1 S2 C3 95.69(9) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C1 1.338(4) 3_665
C1 S2 1.7542(19) .
C1 S1 1.7604(18) .
C2 C3 1.341(2) .
C2 C4 1.488(2) .
C2 S1 1.7507(18) .
C3 C9 1.479(2) .
C3 S2 1.7639(17) .
C4 C8 1.386(3) .
C4 C5 1.388(3) .
C5 C6 1.380(3) .
C5 H5 0.95(2) .
C6 N1 1.332(3) .
C6 H6 0.88(2) .
C7 N1 1.331(3) .
C7 C8 1.384(3) .
C7 H7 0.89(2) .
C8 H8 0.90(2) .
C9 C13 1.391(3) .
C9 C10 1.394(3) .
C10 C11 1.381(3) .
C10 H10 0.92(2) .
C11 N2 1.341(3) .
C11 H11 0.97(2) .
C12 N2 1.338(3) .
C12 C13 1.380(3) .
C12 H12 0.93(2) .
C13 H13 0.950(19) .
