#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:20:08 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179372 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/69/4326970.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_4326970
loop_
_publ_author_name
'Chuan-Hung Chuang'
'Chen-Kuo Ou'
'Shan-Tung Liu'
'Anil Kumar'
'Wei-Min Ching'
'Pei-Chun Chiang'
'Mira Anne C. dela Rosa'
'Chen-Hsiung Hung'
_publ_section_title
;
 Ruthenium Complexes of Thiaporphyrin and Dithiaporphyrin
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11947
_journal_page_last               11957
_journal_paper_doi               10.1021/ic200977n
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C48 H36 Cl2 N3 Ru S'
_chemical_formula_weight         858.83
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 116.673(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.218(2)
_cell_length_b                   16.921(2)
_cell_length_c                   15.4948(16)
_cell_measurement_temperature    298(2)
_cell_volume                     4971.1(9)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0645
_diffrn_reflns_av_sigmaI/netI    0.2049
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14350
_diffrn_reflns_theta_full        26.07
_diffrn_reflns_theta_max         26.07
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.496
_exptl_absorpt_correction_T_max  0.9521
_exptl_absorpt_correction_T_min  0.9161
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'Dark Brown'
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_description       Block
_exptl_crystal_F_000             1756
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.614
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         5080
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.614
_refine_ls_R_factor_all          0.1275
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1002P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1574
_refine_ls_wR_factor_ref         0.1701
_reflns_number_gt                1625
_reflns_number_total             5080
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200977n_si_002_5.cif
_cod_data_source_block           hjh015n-sr
_cod_original_cell_volume        4970.9(9)
_cod_database_code               4326970
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Ru1 Ru 0.96986(4) 0.5000 0.72999(5) 0.0568(3) Uani 1 2 d S
S1 S 1.00626(12) 0.5000 0.89067(15) 0.0608(7) Uani 1 2 d S
Cl1 Cl 0.85359(12) 0.5000 0.71213(16) 0.0810(8) Uani 1 2 d S
Cl2 Cl 1.08625(11) 0.5000 0.75524(17) 0.0754(7) Uani 1 2 d S
N2 N 0.9273(3) 0.5000 0.5848(5) 0.058(2) Uani 1 2 d S
N1 N 0.9734(2) 0.3785(3) 0.7339(3) 0.0558(13) Uani 1 1 d .
C4 C 1.0071(3) 0.3286(4) 0.8141(4) 0.0558(16) Uani 1 1 d .
C1 C 0.9420(3) 0.3298(5) 0.6534(4) 0.0626(18) Uani 1 1 d .
C5 C 1.0557(3) 0.3481(4) 0.9090(4) 0.0571(17) Uani 1 1 d .
C2 C 0.9527(3) 0.2495(4) 0.6855(5) 0.0704(19) Uani 1 1 d .
H2A H 0.9352 0.2053 0.6462 0.084 Uiso 1 1 calc R
C6 C 1.0676(3) 0.4246(4) 0.9457(4) 0.0608(17) Uani 1 1 d .
C8 C 0.9037(3) 0.5653(5) 0.5262(4) 0.0677(19) Uani 1 1 d .
C3 C 0.9923(3) 0.2482(4) 0.7819(5) 0.0711(19) Uani 1 1 d .
H3A H 1.0074 0.2034 0.8206 0.085 Uiso 1 1 calc R
C7 C 1.1267(3) 0.4594(3) 1.0227(4) 0.077(2) Uani 1 1 d .
H7A H 1.1626 0.4297 1.0696 0.093 Uiso 1 1 calc R
C9 C 0.8675(4) 0.5388(4) 0.4285(4) 0.095(3) Uani 1 1 d .
H9A H 0.8474 0.5710 0.3742 0.115 Uiso 1 1 calc R
C11 C 1.1017(3) 0.2863(4) 0.9744(5) 0.0654(18) Uani 1 1 d .
C10 C 0.9100(3) 0.6432(5) 0.5569(4) 0.0652(19) Uani 1 1 d .
C13 C 1.1436(4) 0.2391(5) 0.9496(5) 0.088(2) Uani 1 1 d .
H13A H 1.1418 0.2451 0.8889 0.105 Uiso 1 1 calc R
C20 C 0.9083(4) 0.7190(5) 0.4153(5) 0.100(3) Uani 1 1 d .
H20A H 0.9472 0.6901 0.4209 0.120 Uiso 1 1 calc R
C14 C 1.1501(5) 0.2188(5) 1.1253(5) 0.106(3) Uani 1 1 d .
H14A H 1.1507 0.2110 1.1850 0.127 Uiso 1 1 calc R
C18 C 0.8807(3) 0.7054(4) 0.4795(4) 0.071(2) Uani 1 1 d .
C12 C 1.1058(3) 0.2760(4) 1.0638(5) 0.082(2) Uani 1 1 d .
H12A H 1.0789 0.3073 1.0838 0.098 Uiso 1 1 calc R
C16 C 1.1923(4) 0.1743(5) 1.1008(7) 0.096(3) Uani 1 1 d .
C15 C 1.1882(4) 0.1833(5) 1.0113(7) 0.101(3) Uani 1 1 d .
H15A H 1.2154 0.1517 0.9918 0.121 Uiso 1 1 calc R
C23 C 0.8221(4) 0.8186(5) 0.3311(5) 0.088(2) Uani 1 1 d .
C22 C 0.8793(4) 0.7743(5) 0.3431(5) 0.104(3) Uani 1 1 d .
H22A H 0.8992 0.7819 0.3012 0.125 Uiso 1 1 calc R
C19 C 0.8228(4) 0.7486(5) 0.4683(5) 0.101(3) Uani 1 1 d .
H19A H 0.8022 0.7403 0.5094 0.122 Uiso 1 1 calc R
C21 C 0.7946(4) 0.8055(5) 0.3943(6) 0.110(3) Uani 1 1 d .
H21A H 0.7559 0.8352 0.3883 0.132 Uiso 1 1 calc R
C17 C 1.2429(5) 0.1146(5) 1.1698(6) 0.161(4) Uani 1 1 d .
H17A H 1.2389 0.1150 1.2291 0.241 Uiso 1 1 calc R
H17B H 1.2903 0.1281 1.1827 0.241 Uiso 1 1 calc R
H17C H 1.2317 0.0629 1.1415 0.241 Uiso 1 1 calc R
C24 C 0.7906(4) 0.8782(5) 0.2498(5) 0.133(3) Uani 1 1 d .
H24A H 0.7516 0.9044 0.2529 0.199 Uiso 1 1 calc R
H24B H 0.7745 0.8515 0.1889 0.199 Uiso 1 1 calc R
H24C H 0.8258 0.9165 0.2560 0.199 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'
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
N2 Ru1 N1 91.44(13) . .
N2 Ru1 N1 91.44(13) . 6_565
N1 Ru1 N1 176.0(3) . 6_565
N2 Ru1 S1 174.22(19) . .
N1 Ru1 S1 88.71(13) . .
N1 Ru1 S1 88.71(13) 6_565 .
N2 Ru1 Cl2 95.62(19) . .
N1 Ru1 Cl2 88.47(13) . .
N1 Ru1 Cl2 88.47(13) 6_565 .
S1 Ru1 Cl2 90.15(9) . .
N2 Ru1 Cl1 87.02(19) . .
N1 Ru1 Cl1 91.47(13) . .
N1 Ru1 Cl1 91.47(13) 6_565 .
S1 Ru1 Cl1 87.21(8) . .
Cl2 Ru1 Cl1 177.36(9) . .
C6 S1 C6 93.8(5) . 6_565
C6 S1 Ru1 110.5(2) . .
C6 S1 Ru1 110.5(2) 6_565 .
C8 N2 C8 107.0(8) . 6_565
C8 N2 Ru1 125.9(4) . .
C8 N2 Ru1 125.9(4) 6_565 .
C1 N1 C4 106.6(5) . .
C1 N1 Ru1 124.8(5) . .
C4 N1 Ru1 128.7(4) . .
N1 C4 C5 128.9(6) . .
N1 C4 C3 108.6(5) . .
C5 C4 C3 122.0(6) . .
N1 C1 C10 124.5(7) . 6_565
N1 C1 C2 108.3(6) . .
C10 C1 C2 127.0(6) 6_565 .
C6 C5 C4 124.1(6) . .
C6 C5 C11 115.8(5) . .
C4 C5 C11 120.1(6) . .
C3 C2 C1 108.9(6) . .
C3 C2 H2A 125.5 . .
C1 C2 H2A 125.5 . .
C5 C6 C7 131.5(6) . .
C5 C6 S1 121.4(5) . .
C7 C6 S1 106.9(5) . .
N2 C8 C10 126.0(6) . .
N2 C8 C9 108.2(7) . .
C10 C8 C9 125.7(6) . .
C2 C3 C4 107.5(6) . .
C2 C3 H3A 126.3 . .
C4 C3 H3A 126.3 . .
C6 C7 C7 114.6(4) . 6_565
C6 C7 H7A 122.7 . .
C7 C7 H7A 122.7 6_565 .
C9 C9 C8 108.3(4) 6_565 .
C9 C9 H9A 125.9 6_565 .
C8 C9 H9A 125.9 . .
C12 C11 C13 117.1(6) . .
C12 C11 C5 120.8(6) . .
C13 C11 C5 122.1(6) . .
C8 C10 C1 126.6(6) . 6_565
C8 C10 C18 116.8(6) . .
C1 C10 C18 116.6(7) 6_565 .
C11 C13 C15 122.4(8) . .
C11 C13 H13A 118.8 . .
C15 C13 H13A 118.8 . .
C18 C20 C22 121.3(7) . .
C18 C20 H20A 119.3 . .
C22 C20 H20A 119.3 . .
C16 C14 C12 121.8(8) . .
C16 C14 H14A 119.1 . .
C12 C14 H14A 119.1 . .
C20 C18 C19 117.7(6) . .
C20 C18 C10 122.3(6) . .
C19 C18 C10 120.0(6) . .
C11 C12 C14 120.3(7) . .
C11 C12 H12A 119.8 . .
C14 C12 H12A 119.8 . .
C14 C16 C15 118.6(8) . .
C14 C16 C17 121.6(10) . .
C15 C16 C17 119.8(10) . .
C16 C15 C13 119.7(8) . .
C16 C15 H15A 120.1 . .
C13 C15 H15A 120.1 . .
C21 C23 C22 116.9(7) . .
C21 C23 C24 122.3(7) . .
C22 C23 C24 120.8(7) . .
C20 C22 C23 122.1(7) . .
C20 C22 H22A 119.0 . .
C23 C22 H22A 119.0 . .
C18 C19 C21 119.8(7) . .
C18 C19 H19A 120.1 . .
C21 C19 H19A 120.1 . .
C23 C21 C19 122.2(7) . .
C23 C21 H21A 118.9 . .
C19 C21 H21A 118.9 . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 N2 2.013(7) .
Ru1 N1 2.057(5) .
Ru1 N1 2.057(5) 6_565
Ru1 S1 2.251(2) .
Ru1 Cl2 2.320(2) .
Ru1 Cl1 2.356(2) .
S1 C6 1.748(6) .
S1 C6 1.748(6) 6_565
N2 C8 1.373(7) .
N2 C8 1.373(7) 6_565
N1 C1 1.390(7) .
N1 C4 1.404(7) .
C4 C5 1.404(8) .
C4 C3 1.434(8) .
C1 C10 1.413(8) 6_565
C1 C2 1.429(8) .
C5 C6 1.391(8) .
C5 C11 1.477(8) .
C2 C3 1.346(8) .
C2 H2A 0.9300 .
C6 C7 1.414(8) .
C8 C10 1.388(9) .
C8 C9 1.427(8) .
C3 H3A 0.9300 .
C7 C7 1.375(12) 6_565
C7 H7A 0.9300 .
C9 C9 1.313(13) 6_565
C9 H9A 0.9300 .
C11 C12 1.359(8) .
C11 C13 1.373(8) .
C10 C1 1.413(8) 6_565
C10 C18 1.504(8) .
C13 C15 1.374(9) .
C13 H13A 0.9300 .
C20 C18 1.381(8) .
C20 C22 1.373(9) .
C20 H20A 0.9300 .
C14 C16 1.347(10) .
C14 C12 1.386(9) .
C14 H14A 0.9300 .
C18 C19 1.372(8) .
C12 H12A 0.9300 .
C16 C15 1.358(10) .
C16 C17 1.512(10) .
C15 H15A 0.9300 .
C23 C21 1.364(9) .
C23 C22 1.366(9) .
C23 C24 1.515(9) .
C22 H22A 0.9300 .
C19 C21 1.409(9) .
C19 H19A 0.9300 .
C21 H21A 0.9300 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.010 701 293 ' '
2 0.500 0.500 -0.005 701 293 ' '
