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#$Date: 2016-03-25 16:03:25 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179949 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/44/7024496.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_7024496
loop_
_publ_author_name
'Singh, Nanhai'
'Kumar, Abhinav'
'Prasad, Rajendra'
'Molloy, Kieran C.'
'Mahon, Mary F.'
_publ_section_title
;
 Syntheses, crystal, photoluminescence and electrochemical investigation
 of some new phenylmercury(II) dithiocarbamate complexes involving
 ferrocene.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2667
_journal_page_last               2675
_journal_paper_doi               10.1039/b917871f
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C42 H46 Fe2 Hg2 N2 S4'
_chemical_formula_sum            'C42 H46 Fe2 Hg2 N2 S4'
_chemical_formula_weight         1219.93
_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                 106.8990(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.41660(10)
_cell_length_b                   23.7015(3)
_cell_length_c                   11.94360(10)
_cell_measurement_reflns_used    42253
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      2.910
_cell_volume                     2008.84(4)
_computing_cell_refinement       'HKL Scalepack (Otwinski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
;
DENZO-SCALEPACK Z. Otwinowski and W. Minor, "
Processing of X-ray Diffraction Data Collected in Oscillation Mode ",
Methods in Enzymology, Volume 276: Macromolecular Crystallography,
part A, p.307-326, 1997,C.W. Carter, Jr. & R. M. Sweet, Eds., Academic Press.
;
_computing_molecular_graphics
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'
_computing_publication_material
;
'WinGX publication routines, Farrugia,
L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_computing_structure_refinement
;
SHELXL97 -Program for Crystal Structure Analysis (Release 97-2).
Sheldrick, G.M., Institüt für Anorganische Chemie der Universität,
Tammanstrasse 4, D-3400 Göttingen, Germany, 1998
;
_computing_structure_solution
;
SIR97- Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C. ,
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
(1999) J. Appl. Cryst. 32, 115-119
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '589 1.1 degree images with φ and 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  0.0816
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            40590
_diffrn_reflns_theta_full        30.04
_diffrn_reflns_theta_max         30.04
_diffrn_reflns_theta_min         3.57
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.568
_exptl_absorpt_correction_T_max  0.4234
_exptl_absorpt_correction_T_min  0.1964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.017
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.303
_refine_diff_density_min         -3.260
_refine_diff_density_rms         0.337
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         5874
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0380
_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)+(0.0594P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0995
_reflns_number_gt                4656
_reflns_number_total             5874
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b917871f.txt
_cod_data_source_block           complex_2
_cod_database_code               7024496
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
Hg Hg 0.17921(2) 0.053829(7) -0.038387(14) 0.02689(7) Uani 1 1 d .
Fe Fe -0.21696(7) -0.10446(3) -0.57907(5) 0.02086(13) Uani 1 1 d .
S1 S 0.30045(15) -0.03962(5) -0.05123(10) 0.0266(2) Uani 1 1 d .
S2 S -0.09898(15) -0.01961(5) -0.19106(10) 0.0281(2) Uani 1 1 d .
N N 0.0992(5) -0.11189(15) -0.2087(3) 0.0219(7) Uani 1 1 d .
C1 C 0.0960(6) -0.06199(18) -0.1575(4) 0.0224(8) Uani 1 1 d .
C2 C -0.0656(6) -0.13096(19) -0.3049(4) 0.0245(8) Uani 1 1 d .
H2A H -0.1774 -0.1083 -0.3041 0.029 Uiso 1 1 calc R
H2B H -0.0928 -0.1710 -0.2921 0.029 Uiso 1 1 calc R
C3 C -0.0303(5) -0.12504(18) -0.4217(3) 0.0223(8) Uani 1 1 d .
C4 C -0.0420(6) -0.1688(2) -0.5055(4) 0.0261(9) Uani 1 1 d .
H4 H -0.0781 -0.2068 -0.4979 0.031 Uiso 1 1 calc R
C5 C 0.0093(6) -0.1463(2) -0.6020(4) 0.0292(9) Uani 1 1 d .
H5 H 0.0129 -0.1663 -0.6703 0.035 Uiso 1 1 calc R
C6 C 0.0541(6) -0.0885(2) -0.5780(4) 0.0298(10) Uani 1 1 d .
H6 H 0.0940 -0.0630 -0.6273 0.036 Uiso 1 1 calc R
C7 C 0.0289(6) -0.0755(2) -0.4668(4) 0.0268(9) Uani 1 1 d .
H7 H 0.0486 -0.0397 -0.4296 0.032 Uiso 1 1 calc R
C8 C -0.4750(6) -0.0921(2) -0.5542(5) 0.0348(11) Uani 1 1 d .
H8 H -0.5060 -0.0962 -0.4828 0.042 Uiso 1 1 calc R
C9 C -0.4851(6) -0.1355(2) -0.6382(4) 0.0366(11) Uani 1 1 d .
H9 H -0.5230 -0.1734 -0.6328 0.044 Uiso 1 1 calc R
C10 C -0.4277(6) -0.1115(3) -0.7319(4) 0.0379(12) Uani 1 1 d .
H10 H -0.4193 -0.1308 -0.8000 0.045 Uiso 1 1 calc R
C11 C -0.3850(7) -0.0532(2) -0.7054(5) 0.0339(11) Uani 1 1 d .
H11 H -0.3460 -0.0268 -0.7536 0.041 Uiso 1 1 calc R
C12 C -0.4111(7) -0.0416(2) -0.5943(5) 0.0371(11) Uani 1 1 d .
H12 H -0.3897 -0.0065 -0.5542 0.045 Uiso 1 1 calc R
C13 C 0.2736(6) -0.14669(18) -0.1813(4) 0.0255(9) Uani 1 1 d .
H13 H 0.3439 -0.1399 -0.0973 0.031 Uiso 1 1 calc R
C14 C 0.4024(6) -0.1287(2) -0.2544(4) 0.0308(10) Uani 1 1 d .
H14A H 0.3447 -0.1393 -0.3363 0.046 Uiso 1 1 calc R
H14B H 0.5248 -0.1475 -0.2248 0.046 Uiso 1 1 calc R
H14C H 0.4203 -0.0877 -0.2490 0.046 Uiso 1 1 calc R
C15 C 0.2302(8) -0.2098(2) -0.1954(4) 0.0368(11) Uani 1 1 d .
H15A H 0.1484 -0.2204 -0.1475 0.055 Uiso 1 1 calc R
H15B H 0.3480 -0.2312 -0.1699 0.055 Uiso 1 1 calc R
H15C H 0.1664 -0.2181 -0.2777 0.055 Uiso 1 1 calc R
C16 C 0.0884(6) 0.13676(19) -0.0507(4) 0.0253(9) Uani 1 1 d .
C17 C -0.1020(7) 0.1474(2) -0.1045(4) 0.0304(10) Uani 1 1 d .
H17 H -0.1857 0.1170 -0.1334 0.036 Uiso 1 1 calc R
C18 C -0.1704(6) 0.2026(2) -0.1161(4) 0.0314(10) Uani 1 1 d .
H18 H -0.3008 0.2092 -0.1519 0.038 Uiso 1 1 calc R
C19 C -0.0515(6) 0.2478(2) -0.0765(4) 0.0302(10) Uani 1 1 d .
H19 H -0.0992 0.2853 -0.0849 0.036 Uiso 1 1 calc R
C20 C 0.1400(7) 0.2377(2) -0.0239(5) 0.0370(11) Uani 1 1 d .
H20 H 0.2239 0.2683 0.0030 0.044 Uiso 1 1 calc R
C21 C 0.2072(6) 0.1828(2) -0.0110(4) 0.0326(10) Uani 1 1 d .
H21 H 0.3374 0.1764 0.0259 0.039 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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 '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_3
C16 Hg S1 170.91(12) .
C16 Hg S2 111.57(12) .
S1 Hg S2 67.63(3) .
C16 Hg S2 99.82(12) 3
S1 Hg S2 89.24(4) 3
S2 Hg S2 96.62(3) 3
C4 Fe C5 40.87(17) .
C4 Fe C10 123.7(2) .
C5 Fe C10 106.7(2) .
C4 Fe C8 123.58(19) .
C5 Fe C8 159.1(2) .
C10 Fe C8 68.6(2) .
C4 Fe C6 68.40(18) .
C5 Fe C6 40.71(19) .
C10 Fe C6 121.24(19) .
C8 Fe C6 159.3(2) .
C4 Fe C7 68.42(18) .
C5 Fe C7 68.80(19) .
C10 Fe C7 157.2(2) .
C8 Fe C7 123.5(2) .
C6 Fe C7 40.90(18) .
C4 Fe C12 158.7(2) .
C5 Fe C12 158.5(2) .
C10 Fe C12 69.0(2) .
C8 Fe C12 40.7(2) .
C6 Fe C12 122.2(2) .
C7 Fe C12 106.6(2) .
C4 Fe C3 41.03(17) .
C5 Fe C3 69.10(17) .
C10 Fe C3 160.7(2) .
C8 Fe C3 108.25(18) .
C6 Fe C3 68.65(17) .
C7 Fe C3 40.51(17) .
C12 Fe C3 121.8(2) .
C4 Fe C9 108.3(2) .
C5 Fe C9 122.4(2) .
C10 Fe C9 40.95(19) .
C8 Fe C9 40.8(2) .
C6 Fe C9 157.8(2) .
C7 Fe C9 160.20(19) .
C12 Fe C9 69.0(2) .
C3 Fe C9 124.24(18) .
C4 Fe C11 159.8(2) .
C5 Fe C11 122.5(2) .
C10 Fe C11 41.0(2) .
C8 Fe C11 68.1(2) .
C6 Fe C11 106.35(19) .
C7 Fe C11 121.2(2) .
C12 Fe C11 40.6(2) .
C3 Fe C11 157.2(2) .
C9 Fe C11 68.7(2) .
C1 S1 Hg 93.65(15) .
C1 S2 Hg 78.85(15) .
C1 N C2 120.3(4) .
C1 N C13 121.3(3) .
C2 N C13 118.0(3) .
N C1 S2 122.6(3) .
N C1 S1 118.2(3) .
S2 C1 S1 119.1(3) .
N C2 C3 111.4(3) .
N C2 H2A 109.4 .
C3 C2 H2A 109.4 .
N C2 H2B 109.4 .
C3 C2 H2B 109.4 .
H2A C2 H2B 108.0 .
C7 C3 C4 107.4(4) .
C7 C3 C2 126.2(4) .
C4 C3 C2 126.4(4) .
C7 C3 Fe 69.7(2) .
C4 C3 Fe 69.0(2) .
C2 C3 Fe 128.6(3) .
C5 C4 C3 108.7(4) .
C5 C4 Fe 69.7(2) .
C3 C4 Fe 70.0(2) .
C5 C4 H4 125.7 .
C3 C4 H4 125.7 .
Fe C4 H4 126.2 .
C6 C5 C4 107.5(4) .
C6 C5 Fe 69.9(2) .
C4 C5 Fe 69.4(2) .
C6 C5 H5 126.2 .
C4 C5 H5 126.2 .
Fe C5 H5 126.1 .
C5 C6 C7 108.1(4) .
C5 C6 Fe 69.4(2) .
C7 C6 Fe 69.6(2) .
C5 C6 H6 125.9 .
C7 C6 H6 125.9 .
Fe C6 H6 126.7 .
C3 C7 C6 108.3(4) .
C3 C7 Fe 69.8(2) .
C6 C7 Fe 69.5(2) .
C3 C7 H7 125.9 .
C6 C7 H7 125.9 .
Fe C7 H7 126.4 .
C12 C8 C9 109.0(5) .
C12 C8 Fe 69.7(3) .
C9 C8 Fe 69.7(3) .
C12 C8 H8 125.5 .
C9 C8 H8 125.5 .
Fe C8 H8 126.7 .
C8 C9 C10 107.4(5) .
C8 C9 Fe 69.5(3) .
C10 C9 Fe 69.2(3) .
C8 C9 H9 126.3 .
C10 C9 H9 126.3 .
Fe C9 H9 126.5 .
C9 C10 C11 107.9(5) .
C9 C10 Fe 69.8(2) .
C11 C10 Fe 70.1(3) .
C9 C10 H10 126.0 .
C11 C10 H10 126.0 .
Fe C10 H10 125.6 .
C12 C11 C10 108.1(4) .
C12 C11 Fe 69.3(3) .
C10 C11 Fe 68.8(2) .
C12 C11 H11 125.9 .
C10 C11 H11 125.9 .
Fe C11 H11 127.5 .
C8 C12 C11 107.6(5) .
C8 C12 Fe 69.6(3) .
C11 C12 Fe 70.1(3) .
C8 C12 H12 126.2 .
C11 C12 H12 126.2 .
Fe C12 H12 125.7 .
N C13 C15 112.1(4) .
N C13 C14 111.5(3) .
C15 C13 C14 110.9(4) .
N C13 H13 107.4 .
C15 C13 H13 107.4 .
C14 C13 H13 107.4 .
C13 C14 H14A 109.5 .
C13 C14 H14B 109.5 .
H14A C14 H14B 109.5 .
C13 C14 H14C 109.5 .
H14A C14 H14C 109.5 .
H14B C14 H14C 109.5 .
C13 C15 H15A 109.5 .
C13 C15 H15B 109.5 .
H15A C15 H15B 109.5 .
C13 C15 H15C 109.5 .
H15A C15 H15C 109.5 .
H15B C15 H15C 109.5 .
C17 C16 C21 118.0(4) .
C17 C16 Hg 118.1(3) .
C21 C16 Hg 123.9(3) .
C16 C17 C18 120.4(4) .
C16 C17 H17 119.8 .
C18 C17 H17 119.8 .
C19 C18 C17 121.0(4) .
C19 C18 H18 119.5 .
C17 C18 H18 119.5 .
C18 C19 C20 119.0(4) .
C18 C19 H19 120.5 .
C20 C19 H19 120.5 .
C21 C20 C19 119.9(4) .
C21 C20 H20 120.1 .
C19 C20 H20 120.1 .
C20 C21 C16 121.7(4) .
C20 C21 H21 119.2 .
C16 C21 H21 119.2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg C16 2.069(4) .
Hg S1 2.4121(12) .
Hg S2 2.9025(11) .
Hg S2 3.0773(11) 3
Fe C4 2.030(4) .
Fe C5 2.035(4) .
Fe C10 2.036(4) .
Fe C8 2.042(4) .
Fe C6 2.042(4) .
Fe C7 2.043(4) .
Fe C12 2.043(5) .
Fe C3 2.043(4) .
Fe C9 2.044(4) .
Fe C11 2.053(5) .
S1 C1 1.753(4) .
S2 C1 1.710(4) .
N C1 1.335(5) .
N C2 1.483(5) .
N C13 1.488(5) .
C2 C3 1.499(6) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C7 1.415(6) .
C3 C4 1.428(6) .
C4 C5 1.419(6) .
C4 H4 0.9500 .
C5 C6 1.418(7) .
C5 H5 0.9500 .
C6 C7 1.427(6) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 C12 1.421(7) .
C8 C9 1.423(8) .
C8 H8 0.9500 .
C9 C10 1.427(7) .
C9 H9 0.9500 .
C10 C11 1.433(7) .
C10 H10 0.9500 .
C11 C12 1.422(7) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C15 1.528(6) .
C13 C14 1.531(6) .
C13 H13 1.0000 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C17 1.394(6) .
C16 C21 1.397(6) .
C17 C18 1.396(7) .
C17 H17 0.9500 .
C18 C19 1.380(6) .
C18 H18 0.9500 .
C19 C20 1.397(7) .
C19 H19 0.9500 .
C20 C21 1.384(7) .
C20 H20 0.9500 .
C21 H21 0.9500 .
