#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:12:18 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179235 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/55/4315555.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_4315555
loop_
_publ_author_name
'B. Nisar Ahamed'
'M. Arunachalam'
'Pradyut Ghosh'
_publ_section_title
;
 Thiomethoxychalcone-Functionalized Ferrocene Ligands as Selective
 Chemodosimeters for Mercury(II): Single-Crystal X-ray Structural
 Signature of the [Hg8(μ8-S)(SCH3)12]2+ Cluster
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4447
_journal_page_last               4457
_journal_paper_doi               10.1021/ic902300c
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C14 H14 Fe O S2'
_chemical_formula_weight         318.22
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c 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            8
_cell_length_a                   9.9223(4)
_cell_length_b                   9.7972(4)
_cell_length_c                   27.6193(11)
_cell_measurement_reflns_used    1930
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.54
_cell_measurement_theta_min      2.53
_cell_volume                     2684.89(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    Platon
_computing_publication_material  'Mercury 2.2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi scan'
_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  0.0738
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            18272
_diffrn_reflns_theta_full        22.19
_diffrn_reflns_theta_max         22.19
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    1.417
_exptl_absorpt_correction_T_max  0.8713
_exptl_absorpt_correction_T_min  0.8263
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         1686
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0302
_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)+(0.0379P)²+2.2712P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0763
_reflns_number_gt                1352
_reflns_number_total             1686
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902300c_si_002_4.cif
_cod_data_source_block           MonoFerroecenylthiol_L3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-Scan'
changed to 'multi-scan' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4315555
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.01025(5) 0.11767(5) 0.670941(18) 0.02148(19) Uani 1 1 d . . .
C2 C 0.2027(3) 0.1899(3) 0.67029(13) 0.0225(9) Uani 1 1 d . . .
H2 H 0.2697 0.1746 0.6448 0.027 Uiso 1 1 calc R . .
C3 C 0.1820(4) 0.1072(4) 0.71155(13) 0.0276(9) Uani 1 1 d . . .
H3 H 0.2317 0.0237 0.7194 0.033 Uiso 1 1 calc R . .
C4 C 0.0757(4) 0.1637(4) 0.73923(13) 0.0310(10) Uani 1 1 d . . .
H4 H 0.0425 0.1287 0.7682 0.037 Uiso 1 1 calc R . .
C5 C 0.0285(4) 0.2820(4) 0.71547(13) 0.0263(9) Uani 1 1 d . . .
H5 H -0.0413 0.3381 0.7259 0.032 Uiso 1 1 calc R . .
C6 C 0.1074(3) 0.3005(3) 0.67238(12) 0.0212(9) Uani 1 1 d . . .
C7 C 0.0869(3) 0.4062(3) 0.63618(13) 0.0201(8) Uani 1 1 d . . .
O8 O -0.0057(2) 0.4977(2) 0.64893(9) 0.0265(6) Uani 1 1 d . . .
H8 H -0.0200 0.5495 0.6262 0.040 Uiso 1 1 calc R . .
C9 C 0.1574(3) 0.4119(3) 0.59343(12) 0.0218(9) Uani 1 1 d . . .
H9 H 0.2180 0.3415 0.5874 0.026 Uiso 1 1 calc R . .
C10 C 0.1466(3) 0.5149(3) 0.55756(12) 0.0200(8) Uani 1 1 d . . .
S11 S 0.03967(10) 0.64836(9) 0.55919(3) 0.0258(3) Uani 1 1 d . . .
S12 S 0.25946(10) 0.49013(9) 0.50998(3) 0.0253(3) Uani 1 1 d . . .
C13 C 0.2186(4) 0.6221(3) 0.46758(13) 0.0286(10) Uani 1 1 d . . .
H13A H 0.1237 0.6203 0.4610 0.043 Uiso 1 1 calc R . .
H13B H 0.2677 0.6075 0.4381 0.043 Uiso 1 1 calc R . .
H13C H 0.2426 0.7091 0.4810 0.043 Uiso 1 1 calc R . .
C15 C -0.1860(4) 0.0965(5) 0.6539(2) 0.0659(18) Uani 1 1 d . . .
H15 H -0.2593 0.1568 0.6643 0.079 Uiso 1 1 calc R . .
C16 C -0.1068(6) 0.1122(5) 0.6117(2) 0.0645(18) Uani 1 1 d . . .
H16 H -0.1159 0.1840 0.5872 0.077 Uiso 1 1 calc R . .
C17 C -0.0145(4) 0.0008(4) 0.61075(15) 0.0377(11) Uani 1 1 d . . .
H17 H 0.0531 -0.0186 0.5858 0.045 Uiso 1 1 calc R . .
C18 C -0.0421(4) -0.0766(4) 0.65145(15) 0.0353(10) Uani 1 1 d . . .
H18 H 0.0063 -0.1595 0.6610 0.042 Uiso 1 1 calc R . .
C19 C -0.1453(5) -0.0187(5) 0.67672(17) 0.0529(14) Uani 1 1 d . . .
H19 H -0.1825 -0.0535 0.7072 0.064 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'
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'
Fe Fe 0.3463 0.8444 '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
C16 Fe1 C15 41.2(2) . . ?
C16 Fe1 C17 41.28(19) . . ?
C15 Fe1 C17 68.53(19) . . ?
C16 Fe1 C6 108.28(15) . . ?
C15 Fe1 C6 123.61(19) . . ?
C17 Fe1 C6 124.69(15) . . ?
C16 Fe1 C5 124.45(19) . . ?
C15 Fe1 C5 108.00(17) . . ?
C17 Fe1 C5 161.95(17) . . ?
C6 Fe1 C5 41.33(14) . . ?
C16 Fe1 C2 123.0(2) . . ?
C15 Fe1 C2 160.1(2) . . ?
C17 Fe1 C2 107.57(15) . . ?
C6 Fe1 C2 41.41(14) . . ?
C5 Fe1 C2 69.31(15) . . ?
C16 Fe1 C3 158.3(2) . . ?
C15 Fe1 C3 158.4(2) . . ?
C17 Fe1 C3 121.44(16) . . ?
C6 Fe1 C3 68.78(14) . . ?
C5 Fe1 C3 68.48(15) . . ?
C2 Fe1 C3 40.54(14) . . ?
C16 Fe1 C18 67.26(17) . . ?
C15 Fe1 C18 66.22(18) . . ?
C17 Fe1 C18 39.65(16) . . ?
C6 Fe1 C18 160.90(16) . . ?
C5 Fe1 C18 156.70(16) . . ?
C2 Fe1 C18 124.01(15) . . ?
C3 Fe1 C18 108.06(16) . . ?
C16 Fe1 C4 160.3(2) . . ?
C15 Fe1 C4 123.0(2) . . ?
C17 Fe1 C4 156.41(17) . . ?
C6 Fe1 C4 68.75(14) . . ?
C5 Fe1 C4 40.51(14) . . ?
C2 Fe1 C4 68.53(15) . . ?
C3 Fe1 C4 40.51(15) . . ?
C18 Fe1 C4 121.90(16) . . ?
C16 Fe1 C19 67.0(2) . . ?
C15 Fe1 C19 38.9(2) . . ?
C17 Fe1 C19 66.74(17) . . ?
C6 Fe1 C19 158.43(17) . . ?
C5 Fe1 C19 122.44(16) . . ?
C2 Fe1 C19 159.11(19) . . ?
C3 Fe1 C19 123.61(19) . . ?
C18 Fe1 C19 38.90(16) . . ?
C4 Fe1 C19 108.13(17) . . ?
C3 C2 C6 107.7(3) . . ?
C3 C2 Fe1 70.0(2) . . ?
C6 C2 Fe1 69.22(19) . . ?
C3 C2 H2 126.2 . . ?
C6 C2 H2 126.2 . . ?
Fe1 C2 H2 126.2 . . ?
C2 C3 C4 108.7(3) . . ?
C2 C3 Fe1 69.5(2) . . ?
C4 C3 Fe1 69.8(2) . . ?
C2 C3 H3 125.7 . . ?
C4 C3 H3 125.7 . . ?
Fe1 C3 H3 125.7 . . ?
C5 C4 C3 108.5(3) . . ?
C5 C4 Fe1 69.3(2) . . ?
C3 C4 Fe1 69.7(2) . . ?
C5 C4 H4 125.8 . . ?
C3 C4 H4 125.8 . . ?
Fe1 C4 H4 126.8 . . ?
C5 C6 C2 107.3(3) . . ?
C5 C6 C7 125.7(3) . . ?
C2 C6 C7 126.9(3) . . ?
C5 C6 Fe1 69.34(19) . . ?
C2 C6 Fe1 69.37(19) . . ?
C7 C6 Fe1 123.2(2) . . ?
O8 C7 C9 123.5(3) . . ?
O8 C7 C6 113.2(3) . . ?
C9 C7 C6 123.3(3) . . ?
C7 O8 H8 109.5 . . ?
C7 C9 C10 126.2(3) . . ?
C7 C9 H9 116.9 . . ?
C10 C9 H9 116.9 . . ?
C9 C10 S11 125.5(3) . 1 ?
C9 C10 S11 125.5(3) . . ?
C9 C10 S12 112.3(3) . . ?
S11 C10 S12 122.2(2) 1 . ?
S11 C10 S12 122.2(2) . . ?
C10 S12 C13 104.31(17) . . ?
S12 C13 H13A 109.5 . . ?
S12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
S12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C15 C16 108.0(4) . . ?
C19 C15 Fe1 71.9(3) . . ?
C16 C15 Fe1 69.2(3) . . ?
C19 C15 H15 126.0 . . ?
C16 C15 H15 126.0 . . ?
Fe1 C15 H15 126.0 . . ?
C15 C16 C17 106.7(4) . . ?
C15 C16 Fe1 69.6(3) . . ?
C17 C16 Fe1 70.3(2) . . ?
C15 C16 H16 126.6 . . ?
C17 C16 H16 126.6 . . ?
Fe1 C16 H16 126.6 . . ?
C18 C17 C16 106.1(4) . . ?
C18 C17 Fe1 70.6(2) . . ?
C16 C17 Fe1 68.4(2) . . ?
C18 C17 H17 126.9 . . ?
C16 C17 H17 126.9 . . ?
Fe1 C17 H17 126.9 . . ?
C19 C18 C17 109.7(4) . . ?
C19 C18 Fe1 70.7(2) . . ?
C17 C18 Fe1 69.7(2) . . ?
C19 C18 H18 125.2 . . ?
C17 C18 H18 125.2 . . ?
Fe1 C18 H18 125.2 . . ?
C15 C19 C18 109.4(4) . . ?
C15 C19 Fe1 69.2(3) . . ?
C18 C19 Fe1 70.4(2) . . ?
C15 C19 H19 125.3 . . ?
C18 C19 H19 125.3 . . ?
Fe1 C19 H19 125.3 . . ?
C4 C5 C6 107.9(3) . . ?
C4 C5 Fe1 70.2(2) . . ?
C6 C5 Fe1 69.33(19) . . ?
C4 C5 H5 126.0 . . ?
C6 C5 H5 126.0 . . ?
Fe1 C5 H5 126.1 . . ?
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
Fe1 C16 2.008(4) . ?
Fe1 C15 2.014(4) . ?
Fe1 C17 2.034(4) . ?
Fe1 C6 2.034(3) . ?
Fe1 C5 2.034(3) . ?
Fe1 C2 2.036(3) . ?
Fe1 C3 2.042(4) . ?
Fe1 C18 2.045(4) . ?
Fe1 C4 2.045(4) . ?
Fe1 C19 2.048(4) . ?
C2 C3 1.413(5) . ?
C2 C6 1.439(5) . ?
C2 H2 0.9800 . ?
C3 C4 1.415(5) . ?
C3 H3 0.9800 . ?
C4 C5 1.412(5) . ?
C4 H4 0.9300 . ?
C6 C5 1.436(5) . ?
C6 C7 1.454(5) . ?
C7 O8 1.331(4) . ?
C7 C9 1.373(5) . ?
O8 H8 0.8200 . ?
C9 C10 1.418(5) . ?
C9 H9 0.9300 . ?
C10 S11 1.684(3) 1 ?
C10 S11 1.684(3) . ?
C10 S12 1.744(4) . ?
S12 C13 1.791(3) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C15 C19 1.353(7) . ?
C15 C16 1.415(7) . ?
C15 H15 0.9800 . ?
C16 C17 1.425(6) . ?
C16 H16 0.9800 . ?
C17 C18 1.383(6) . ?
C17 H17 0.9800 . ?
C18 C19 1.363(6) . ?
C18 H18 0.9800 . ?
C19 H19 0.9800 . ?
C5 H5 0.9300 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O8 H8 S11 0.82 2.17 2.920(3) 151.9 1
