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#$Date: 2016-03-25 16:50:37 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179992 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/86/7028698.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_7028698
loop_
_publ_author_name
'Singh, Vikram'
'Chauhan, Ratna'
'Gupta, Ajit N.'
'Kumar, Vinod'
'Drew, Michael G. B.'
'Bahadur, Lal'
'Singh, Nanhai'
_publ_section_title
;
 Photosensitizing activity of ferrocenyl bearing Ni(ii) and Cu(ii)
 dithiocarbamates in dye sensitized TiO2 solar cells.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4752
_journal_page_last               4761
_journal_paper_doi               10.1039/c3dt52142g
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum
'C10.46 H9.85 Cu0.31 Fe0.62 N0.62 O0.62 S1.23'
_chemical_formula_weight         247.41
_chemical_name_systematic
;
?
;
_space_group_IT_number           86
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_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            13
_cell_length_a                   23.6577(12)
_cell_length_b                   23.6577(12)
_cell_length_c                   5.8825(4)
_cell_measurement_temperature    293(2)
_cell_volume                     3292.4(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.864
_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  0.1005
_diffrn_reflns_av_sigmaI/netI    0.2010
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            8168
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.06
_diffrn_reflns_theta_min         3.44
_exptl_absorpt_coefficient_mu    1.798
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1644
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3798
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.2254
_refine_ls_R_factor_gt           0.0813
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0115P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.1256
_reflns_number_gt                1462
_reflns_number_total             3798
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52142g.txt
_cod_data_source_block           rvssk-14
_cod_database_code               7028698
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y, x+1/2, z+1/2'
'y+1/2, -x, z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y, -x-1/2, -z-1/2'
'-y-1/2, x, -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
C17 C 0.8476(6) 0.2688(7) 0.798(3) 0.133(6) Uani 1 1 d .
H17 H 0.8260 0.2404 0.8643 0.160 Uiso 1 1 calc R
C16 C 0.8595(7) 0.2691(7) 0.584(3) 0.137(7) Uani 1 1 d .
H16 H 0.8498 0.2424 0.4749 0.165 Uiso 1 1 calc R
C003 H 1.158(3) 0.249(3) 1.206(9) 0.03(2) Uiso 1 1 d .
C004 H 1.130(3) 0.148(3) 1.202(9) 0.06(2) Uiso 1 1 d .
C005 H 1.146(4) 0.281(3) 0.826(13) 0.06(3) Uiso 1 1 d .
C006 H 1.089(3) 0.135(3) 0.823(10) 0.05(3) Uiso 1 1 d .
C007 H 0.970(3) 0.239(3) 0.762(9) 0.05(2) Uiso 1 1 d .
C008 H 1.012(3) 0.200(3) 1.393(10) 0.06(3) Uiso 1 1 d .
Fe1 Fe 1.06319(4) 0.22726(4) 1.01799(16) 0.0419(3) Uani 1 1 d .
Cu1 Cu 1.0000 0.5000 1.5000 0.0483(4) Uani 1 2 d S
S2 S 0.93351(9) 0.47915(9) 1.2256(3) 0.0532(6) Uani 1 1 d .
S1 S 1.03800(9) 0.42384(9) 1.3225(3) 0.0558(6) Uani 1 1 d .
N1 N 0.9713(2) 0.3903(2) 0.9855(9) 0.0380(14) Uani 1 1 d .
C3 C 1.0066(3) 0.2917(3) 1.0211(12) 0.0378(18) Uani 1 1 d .
C14 C 0.8949(4) 0.3441(4) 0.7605(17) 0.058(2) Uani 1 1 d .
C1 C 0.9794(3) 0.4263(3) 1.1548(11) 0.0383(19) Uani 1 1 d .
C12 C 1.1372(5) 0.2544(5) 0.880(2) 0.079(4) Uani 1 1 d .
C5 C 1.0051(4) 0.2171(4) 1.2704(16) 0.059(3) Uani 1 1 d .
O1 O 0.8685(3) 0.3120(3) 0.9177(12) 0.098(2) Uani 1 1 d .
C4 C 1.0208(3) 0.2746(3) 1.2480(11) 0.044(2) Uani 1 1 d .
H4 H 1.0372 0.2971 1.3597 0.053 Uiso 1 1 calc R
C2 C 1.0149(3) 0.3484(3) 0.9192(10) 0.043(2) Uani 1 1 d .
H2A H 1.0149 0.3447 0.7549 0.052 Uiso 1 1 calc R
H2B H 1.0517 0.3625 0.9642 0.052 Uiso 1 1 calc R
C6 C 0.9833(3) 0.1990(3) 1.0660(14) 0.054(2) Uani 1 1 d .
H6 H 0.9708 0.1625 1.0350 0.065 Uiso 1 1 calc R
C10 C 1.1078(4) 0.1643(4) 0.8703(18) 0.056(3) Uani 1 1 d .
C13 C 0.9210(3) 0.3961(3) 0.8377(12) 0.056(2) Uani 1 1 d .
H13A H 0.8927 0.4178 0.9195 0.067 Uiso 1 1 calc R
H13B H 0.9317 0.4179 0.7050 0.067 Uiso 1 1 calc R
C8 C 1.1481(4) 0.2307(4) 1.0870(19) 0.070(3) Uani 1 1 d .
C7 C 0.9830(3) 0.2441(3) 0.9127(14) 0.046(2) Uani 1 1 d .
C9 C 1.1304(4) 0.1756(4) 1.0816(16) 0.051(2) Uani 1 1 d .
C15 C 0.8911(4) 0.3204(5) 0.5538(17) 0.081(3) Uani 1 1 d .
H15 H 0.9059 0.3344 0.4185 0.097 Uiso 1 1 calc R
C11 C 1.1120(4) 0.2141(5) 0.7379(14) 0.070(3) Uani 1 1 d .
H11 H 1.1005 0.2190 0.5881 0.084 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'
Cu Cu 0.3201 1.2651 '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'
N N 0.0061 0.0033 '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
C16 C17 O1 115.4(19) . .
C16 C17 H17 122.3 . .
O1 C17 H17 122.3 . .
C17 C16 C15 103.9(16) . .
C17 C16 H16 128.1 . .
C15 C16 H16 128.1 . .
C10 Fe1 C4 162.6(4) . .
C10 Fe1 C6 107.6(3) . .
C4 Fe1 C6 68.1(3) . .
C10 Fe1 C3 154.4(4) . .
C4 Fe1 C3 41.5(2) . .
C6 Fe1 C3 68.4(3) . .
C10 Fe1 C12 67.2(4) . .
C4 Fe1 C12 121.2(4) . .
C6 Fe1 C12 164.5(5) . .
C3 Fe1 C12 109.5(4) . .
C10 Fe1 C7 120.0(4) . .
C4 Fe1 C7 68.5(3) . .
C6 Fe1 C7 40.3(3) . .
C3 Fe1 C7 40.6(3) . .
C12 Fe1 C7 128.3(4) . .
C10 Fe1 C11 40.9(3) . .
C4 Fe1 C11 155.1(4) . .
C6 Fe1 C11 126.3(4) . .
C3 Fe1 C11 119.8(3) . .
C12 Fe1 C11 40.3(4) . .
C7 Fe1 C11 108.2(3) . .
C10 Fe1 C5 125.3(4) . .
C4 Fe1 C5 40.8(3) . .
C6 Fe1 C5 39.6(3) . .
C3 Fe1 C5 68.7(3) . .
C12 Fe1 C5 155.3(5) . .
C7 Fe1 C5 67.4(3) . .
C11 Fe1 C5 162.6(5) . .
C10 Fe1 C9 39.7(3) . .
C4 Fe1 C9 126.6(3) . .
C6 Fe1 C9 120.2(3) . .
C3 Fe1 C9 164.3(3) . .
C12 Fe1 C9 65.9(4) . .
C7 Fe1 C9 154.1(4) . .
C11 Fe1 C9 67.3(3) . .
C5 Fe1 C9 108.8(4) . .
C10 Fe1 C8 66.6(4) . .
C4 Fe1 C8 109.3(3) . .
C6 Fe1 C8 154.1(4) . .
C3 Fe1 C8 127.9(4) . .
C12 Fe1 C8 39.0(4) . .
C7 Fe1 C8 164.9(4) . .
C11 Fe1 C8 67.1(4) . .
C5 Fe1 C8 121.4(4) . .
C9 Fe1 C8 39.1(3) . .
S1 Cu1 S1 180.0 5_768 .
S1 Cu1 S2 102.81(7) 5_768 .
S1 Cu1 S2 77.19(7) . .
S1 Cu1 S2 77.19(7) 5_768 5_768
S1 Cu1 S2 102.81(7) . 5_768
S2 Cu1 S2 180.0 . 5_768
C1 S2 Cu1 83.9(3) . .
C1 S1 Cu1 85.2(2) . .
C1 N1 C13 119.9(6) . .
C1 N1 C2 121.9(6) . .
C13 N1 C2 117.8(5) . .
C7 C3 C4 106.8(6) . .
C7 C3 C2 126.4(7) . .
C4 C3 C2 126.9(6) . .
C7 C3 Fe1 69.9(4) . .
C4 C3 Fe1 69.1(4) . .
C2 C3 Fe1 126.1(5) . .
C15 C14 O1 110.8(9) . .
C15 C14 C13 131.8(10) . .
O1 C14 C13 117.4(9) . .
N1 C1 S1 122.0(6) . .
N1 C1 S2 124.3(6) . .
S1 C1 S2 113.7(4) . .
C8 C12 C11 109.4(10) . .
C8 C12 Fe1 71.2(6) . .
C11 C12 Fe1 69.9(6) . .
C8 C12 C005 133(7) . .
C11 C12 C005 117(7) . .
Fe1 C12 C005 134(7) . .
C6 C5 C4 108.5(8) . .
C6 C5 Fe1 69.7(5) . .
C4 C5 Fe1 69.1(5) . .
C6 C5 C008 132(5) . .
C4 C5 C008 120(5) . .
Fe1 C5 C008 123(5) . .
C17 O1 C14 103.9(11) . .
C5 C4 C3 107.2(7) . .
C5 C4 Fe1 70.1(5) . .
C3 C4 Fe1 69.5(4) . .
C5 C4 H4 126.4 . .
C3 C4 H4 126.4 . .
Fe1 C4 H4 125.6 . .
C3 C2 N1 114.0(5) . .
C3 C2 H2A 108.8 . .
N1 C2 H2A 108.8 . .
C3 C2 H2B 108.8 . .
N1 C2 H2B 108.8 . .
H2A C2 H2B 107.7 . .
C5 C6 C7 109.1(8) . .
C5 C6 Fe1 70.7(5) . .
C7 C6 Fe1 70.3(5) . .
C5 C6 H6 125.5 . .
C7 C6 H6 125.5 . .
Fe1 C6 H6 125.2 . .
C9 C10 C11 107.9(8) . .
C9 C10 Fe1 70.9(5) . .
C11 C10 Fe1 70.1(5) . .
C9 C10 C006 130(5) . .
C11 C10 C006 121(5) . .
Fe1 C10 C006 117(5) . .
C14 C13 N1 116.6(7) . .
C14 C13 H13A 108.1 . .
N1 C13 H13A 108.1 . .
C14 C13 H13B 108.1 . .
N1 C13 H13B 108.1 . .
H13A C13 H13B 107.3 . .
C12 C8 C9 108.3(10) . .
C12 C8 Fe1 69.8(7) . .
C9 C8 Fe1 70.1(6) . .
C12 C8 C003 125(4) . .
C9 C8 C003 126(4) . .
Fe1 C8 C003 117(4) . .
C6 C7 C3 108.5(7) . .
C6 C7 Fe1 69.5(4) . .
C3 C7 Fe1 69.5(4) . .
C6 C7 C007 120(4) . .
C3 C7 C007 131(4) . .
Fe1 C7 C007 124(4) . .
C8 C9 C10 108.9(9) . .
C8 C9 Fe1 70.8(6) . .
C10 C9 Fe1 69.4(5) . .
C8 C9 C004 129(4) . .
C10 C9 C004 122(4) . .
Fe1 C9 C004 122(4) . .
C14 C15 C16 105.9(10) . .
C14 C15 H15 127.0 . .
C16 C15 H15 127.0 . .
C12 C11 C10 105.5(9) . .
C12 C11 Fe1 69.8(6) . .
C10 C11 Fe1 69.0(5) . .
C12 C11 H11 127.2 . .
C10 C11 H11 127.2 . .
Fe1 C11 H11 125.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C17 C16 1.288(16) .
C17 O1 1.336(14) .
C17 H17 0.9300 .
C16 C15 1.437(17) .
C16 H16 0.9300 .
Fe1 C10 2.021(9) .
Fe1 C4 2.024(7) .
Fe1 C6 2.024(7) .
Fe1 C3 2.029(7) .
Fe1 C12 2.034(11) .
Fe1 C7 2.034(8) .
Fe1 C11 2.036(8) .
Fe1 C5 2.037(9) .
Fe1 C9 2.041(8) .
Fe1 C8 2.051(10) .
Cu1 S1 2.268(2) 5_768
Cu1 S1 2.268(2) .
Cu1 S2 2.3072(19) .
Cu1 S2 2.3072(19) 5_768
S2 C1 1.706(7) .
S1 C1 1.703(7) .
N1 C1 1.324(7) .
N1 C13 1.480(8) .
N1 C2 1.484(8) .
C3 C7 1.409(9) .
C3 C4 1.435(9) .
C3 C2 1.481(8) .
C14 C15 1.341(10) .
C14 O1 1.350(9) .
C14 C13 1.449(10) .
C12 C8 1.364(14) .
C12 C11 1.403(13) .
C12 C005 0.74(7) .
C5 C6 1.377(10) .
C5 C4 1.416(10) .
C5 C008 0.85(6) .
C4 H4 0.9300 .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C6 C7 1.398(9) .
C6 H6 0.9300 .
C10 C9 1.380(11) .
C10 C11 1.416(11) .
C10 C006 0.86(6) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C8 C9 1.370(11) .
C8 C003 0.86(5) .
C7 C007 0.95(5) .
C9 C004 0.96(6) .
C15 H15 0.9300 .
C11 H11 0.9300 .
