#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:21:42 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179812 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/08/7010893.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_7010893
loop_
_publ_author_name
'Wong, Wai-Yeung'
'Lu, Guo-Liang'
'Ng, Ka-Fai'
'Choi, Ka-Ho'
'Lin, Zhenyang'
_publ_section_title
;
 Synthesis, structures and properties of platinum(ii) complexes of
 oligothiophene-functionalized ferrocenylacetylene
;
_journal_issue                   22
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3250
_journal_paper_doi               10.1039/b105016h
_journal_year                    2001
_chemical_formula_sum            'C32 H22 Fe2 S2'
_chemical_formula_weight         582.32
_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                 101.7990(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.9211(4)
_cell_length_b                   18.6015(13)
_cell_length_c                   11.2551(8)
_cell_measurement_temperature    293(2)
_cell_volume                     1213.46(15)
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Smart CCD'
_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  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7112
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    1.389
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       0.0000(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²\\l³/sin(2\\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.670
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2747
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.670
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0281
_refine_ls_shift/su_max          4.074
_refine_ls_shift/su_mean         0.020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\\s²(Fo²)+(0.0631P)²+1.3709P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0704
_refine_ls_wR_factor_ref         0.0794
_reflns_number_gt                2174
_reflns_number_total             2747
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b105016h.txt
_cod_data_source_block           wy0347wm
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7010893
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3373(5) 0.24039(15) 0.0268(3) 0.0512(6) Uani 1 1 d . . .
C2 C 0.2658(4) 0.26653(13) -0.0923(2) 0.0446(6) Uani 1 1 d . . .
C3 C 0.4575(5) 0.29763(12) -0.1280(3) 0.0439(6) Uani 1 1 d . . .
C4 C 0.6485(5) 0.29134(14) -0.0307(3) 0.0489(6) Uani 1 1 d . . .
C5 C 0.5737(5) 0.25585(15) 0.0645(2) 0.0536(7) Uani 1 1 d . . .
C6 C 0.4693(4) 0.08353(12) -0.0779(2) 0.0379(5) Uani 1 1 d . . .
C7 C 0.3865(4) 0.10859(13) -0.1977(2) 0.0429(6) Uani 1 1 d . . .
C8 C 0.5707(5) 0.14070(14) -0.2393(2) 0.0448(6) Uani 1 1 d . . .
C9 C 0.7701(4) 0.13579(13) -0.1472(2) 0.0394(5) Uani 1 1 d . . .
C10 C 0.7104(4) 0.09933(11) -0.04655(19) 0.0327(4) Uani 1 1 d . . .
C11 C 0.8719(4) 0.08231(12) 0.0622(2) 0.0377(5) Uani 1 1 d . . .
C12 C 1.0207(4) 0.06764(12) 0.1468(2) 0.0362(5) Uani 1 1 d . . .
C13 C 1.2065(4) 0.05437(11) 0.24636(19) 0.0345(5) Uani 1 1 d . . .
C14 C 1.4288(4) 0.07861(13) 0.2613(2) 0.0408(5) Uani 1 1 d . . .
C15 C 1.5681(4) 0.05698(12) 0.3716(2) 0.0381(5) Uani 1 1 d . . .
C16 C 1.4557(3) 0.01610(11) 0.44131(18) 0.0303(4) Uani 1 1 d . . .
Fe1 Fe 0.52055(5) 0.191785(15) -0.08580(3) 0.02971(11) Uani 1 1 d . . .
H1 H 0.255(5) 0.2229(17) 0.066(3) 0.057(9) Uiso 1 1 d . . .
H2 H 0.110(5) 0.2630(16) -0.139(3) 0.059(8) Uiso 1 1 d . . .
H3 H 0.461(5) 0.3180(16) -0.209(3) 0.066(9) Uiso 1 1 d . . .
H4 H 0.783(6) 0.3056(17) -0.033(3) 0.077(11) Uiso 1 1 d . . .
H5 H 0.656(5) 0.2438(14) 0.135(3) 0.047(7) Uiso 1 1 d . . .
H6 H 0.388(4) 0.0629(13) -0.029(2) 0.033(6) Uiso 1 1 d . . .
H7 H 0.248(5) 0.1057(15) -0.238(3) 0.056(8) Uiso 1 1 d . . .
H8 H 0.558(5) 0.1600(16) -0.312(3) 0.056(8) Uiso 1 1 d . . .
H9 H 0.919(5) 0.1518(14) -0.151(2) 0.045(7) Uiso 1 1 d . . .
H10 H 1.480(5) 0.1034(15) 0.205(3) 0.053(8) Uiso 1 1 d . . .
H11 H 1.724(4) 0.0688(13) 0.393(2) 0.042(7) Uiso 1 1 d . . .
S1 S 1.17085(9) 0.00427(3) 0.37027(5) 0.03610(15) Uani 1 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 0.0000 0.0000 '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
C5 C1 C2 107.7(3) . . ?
C5 C1 Fe1 69.85(16) . . ?
C2 C1 Fe1 69.88(15) . . ?
C3 C2 C1 108.2(2) . . ?
C3 C2 Fe1 69.90(14) . . ?
C1 C2 Fe1 69.79(14) . . ?
C2 C3 C4 108.1(2) . . ?
C2 C3 Fe1 69.88(13) . . ?
C4 C3 Fe1 70.09(14) . . ?
C5 C4 C3 107.7(3) . . ?
C5 C4 Fe1 69.61(15) . . ?
C3 C4 Fe1 69.60(14) . . ?
C4 C5 C1 108.4(2) . . ?
C4 C5 Fe1 70.19(15) . . ?
C1 C5 Fe1 69.83(15) . . ?
C7 C6 C10 107.5(2) . . ?
C7 C6 Fe1 70.07(13) . . ?
C10 C6 Fe1 70.00(12) . . ?
C8 C7 C6 108.4(2) . . ?
C8 C7 Fe1 69.79(14) . . ?
C6 C7 Fe1 69.43(13) . . ?
C7 C8 C9 108.6(2) . . ?
C7 C8 Fe1 70.07(14) . . ?
C9 C8 Fe1 69.68(13) . . ?
C8 C9 C10 108.0(2) . . ?
C8 C9 Fe1 70.09(14) . . ?
C10 C9 Fe1 70.07(12) . . ?
C9 C10 C11 123.8(2) . . ?
C9 C10 C6 107.41(19) . . ?
C11 C10 C6 128.8(2) . . ?
C9 C10 Fe1 69.16(12) . . ?
C11 C10 Fe1 127.76(15) . . ?
C6 C10 Fe1 69.14(12) . . ?
C12 C11 C10 174.3(3) . . ?
C11 C12 C13 176.1(2) . . ?
C14 C13 C12 127.5(2) . . ?
C14 C13 S1 110.63(16) . . ?
C12 C13 S1 121.85(17) . . ?
C13 C14 C15 113.0(2) . . ?
C16 C15 C14 113.7(2) . . ?
C15 C16 C16 128.9(2) . 3_856 ?
C15 C16 S1 110.55(15) . . ?
C16 C16 S1 120.5(2) 3_856 . ?
C1 Fe1 C9 161.89(11) . . ?
C1 Fe1 C5 40.32(12) . . ?
C9 Fe1 C5 125.41(11) . . ?
C1 Fe1 C6 107.90(11) . . ?
C9 Fe1 C6 68.63(10) . . ?
C5 Fe1 C6 122.61(11) . . ?
C1 Fe1 C2 40.33(11) . . ?
C9 Fe1 C2 156.40(10) . . ?
C5 Fe1 C2 67.64(11) . . ?
C6 Fe1 C2 123.93(10) . . ?
C1 Fe1 C3 67.80(11) . . ?
C9 Fe1 C3 121.60(10) . . ?
C5 Fe1 C3 67.65(11) . . ?
C6 Fe1 C3 160.01(10) . . ?
C2 Fe1 C3 40.22(10) . . ?
C1 Fe1 C8 156.61(12) . . ?
C9 Fe1 C8 40.23(9) . . ?
C5 Fe1 C8 161.26(12) . . ?
C6 Fe1 C8 68.11(10) . . ?
C2 Fe1 C8 121.33(10) . . ?
C3 Fe1 C8 107.62(11) . . ?
C1 Fe1 C4 67.78(12) . . ?
C9 Fe1 C4 108.39(11) . . ?
C5 Fe1 C4 40.20(12) . . ?
C6 Fe1 C4 158.09(10) . . ?
C2 Fe1 C4 67.66(11) . . ?
C3 Fe1 C4 40.30(11) . . ?
C8 Fe1 C4 124.54(12) . . ?
C1 Fe1 C7 121.87(12) . . ?
C9 Fe1 C7 67.83(10) . . ?
C5 Fe1 C7 157.66(12) . . ?
C6 Fe1 C7 40.50(9) . . ?
C2 Fe1 C7 107.57(10) . . ?
C3 Fe1 C7 123.76(10) . . ?
C8 Fe1 C7 40.13(11) . . ?
C4 Fe1 C7 160.28(11) . . ?
C1 Fe1 C10 125.09(10) . . ?
C9 Fe1 C10 40.77(9) . . ?
C5 Fe1 C10 109.02(10) . . ?
C6 Fe1 C10 40.86(8) . . ?
C2 Fe1 C10 161.14(10) . . ?
C3 Fe1 C10 157.52(10) . . ?
C8 Fe1 C10 67.97(9) . . ?
C4 Fe1 C10 122.68(10) . . ?
C7 Fe1 C10 68.03(9) . . ?
C13 S1 C16 92.07(10) . . ?
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
C1 C5 1.407(4) . ?
C1 C2 1.407(4) . ?
C1 Fe1 2.041(3) . ?
C2 C3 1.404(4) . ?
C2 Fe1 2.042(2) . ?
C3 C4 1.409(4) . ?
C3 Fe1 2.042(2) . ?
C4 C5 1.405(4) . ?
C4 Fe1 2.048(2) . ?
C5 Fe1 2.041(2) . ?
C6 C7 1.416(3) . ?
C6 C10 1.429(3) . ?
C6 Fe1 2.041(2) . ?
C7 C8 1.405(4) . ?
C7 Fe1 2.050(2) . ?
C8 C9 1.405(3) . ?
C8 Fe1 2.046(2) . ?
C9 C10 1.426(3) . ?
C9 Fe1 2.041(2) . ?
C10 C11 1.427(3) . ?
C10 Fe1 2.053(2) . ?
C11 C12 1.189(3) . ?
C12 C13 1.423(3) . ?
C13 C14 1.369(3) . ?
C13 S1 1.726(2) . ?
C14 C15 1.402(3) . ?
C15 C16 1.361(3) . ?
C16 C16 1.448(4) 3_856 ?
C16 S1 1.726(2) . ?
