#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/47/7204765.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_7204765
loop_
_publ_author_name
'Bruno Jousselme'
'Philippe Blanchard'
'Maïtena Oçafrain'
'Magali Allain'
'Eric Levillain'
'Jean Roncali'
_publ_section_title
;
 Electrogenerated poly(thiophenes) derivatized by bipyridine ligands
 and metal complexes
;
_journal_issue                   3
_journal_name_full               'J. Mater. Chem.'
_journal_page_first              421
_journal_page_last               427
_journal_paper_doi               10.1039/b313291a
_journal_volume                  14
_journal_year                    2004
_chemical_formula_moiety         C32H24N2O4S6
_chemical_formula_sum            'C32 H24 N2 O4 S6'
_chemical_formula_weight         692.94
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.35(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.679(7)
_cell_length_b                   7.704(2)
_cell_length_c                   16.835(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      11.0
_cell_volume                     1512.1(11)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1994)
_computing_data_collection       CAD4_(Enraf-Nonius,_1994)
_computing_data_reduction        process_MolEN_(Fair,_1990)
_computing_publication_material  BTABLE_PTABLE_CIF_IN_MolEN_(Fair,_1990)
_computing_structure_refinement  LSFM_MolEN_(Fair,_1990)
_computing_structure_solution    Direct_methods_(SIR,_Burla_et_al.,_1989)
_diffrn_ambient_temperature      294
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            2698
_diffrn_reflns_theta_max         23.96
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.475
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5891
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.52
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_F_000             716
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.828
_refine_diff_density_min         -0.752
_refine_ls_abs_structure_details ' ?'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.431
_refine_ls_goodness_of_fit_obs   1.179
_refine_ls_hydrogen_treatment    included_not_refined
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     199
_refine_ls_number_reflns         1554
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.076
_refine_ls_R_factor_obs          0.040
_refine_ls_shift/esd_max         0.008
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo²/(σ²(Fo²) + 0.0064 Fo⁴)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.072
_refine_ls_wR_factor_obs         0.056
_reflns_number_observed          1554
_reflns_number_total             2560
_reflns_observed_criterion       >3.0\s(I)
_cod_data_source_file            b313291a.txt
_cod_data_source_block           (NoName)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 22 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/(\s^2^(Fo^2^) + 0.0064
Fo^4^)' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w =
4Fo^2^/(\s^2^(Fo^2^) + 0.0064 Fo^4^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1512(1)
_cod_original_formula_sum        C32H24N2O4S6
_cod_database_code               7204765
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,-z
-x,-y,-z
1/2+x,1/2-y,+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_type_symbol
S1 0.19646(8) 0.0439(1) 0.20524(5) 0.0660(5) Uani ? ? S
S2 0.35441(8) 0.5082(1) 0.29557(6) 0.0613(5) Uani ? ? S
S3 0.42263(8) -0.0537(1) 0.30119(6) 0.0643(5) Uani ? ? S
O1 0.5243(2) 0.3720(3) 0.4049(1) 0.067(1) Uani ? ? O
O2 0.6629(2) 0.0803(4) 0.4566(1) 0.090(2) Uani ? ? O
N 0.1079(2) -0.3358(4) -0.0117(2) 0.063(2) Uani ? ? N
C1 0.0169(2) -0.4147(4) 0.0176(2) 0.050(2) Uani ? ? C
C2 -0.0424(3) -0.3412(5) 0.0777(2) 0.059(2) Uani ? ? C
C3 -0.0083(3) -0.1820(5) 0.1076(2) 0.065(2) Uani ? ? C
C4 0.0841(3) -0.0984(4) 0.0782(2) 0.056(2) Uani ? ? C
C5 0.1385(3) -0.1806(5) 0.0191(2) 0.065(2) Uani ? ? C
C6 0.1234(3) 0.0757(4) 0.1087(2) 0.068(2) Uani ? ? C
C7 0.2455(3) 0.2539(4) 0.2296(2) 0.054(2) Uani ? ? C
C8 0.1896(3) 0.4090(4) 0.2014(2) 0.067(2) Uani ? ? C
C9 0.2410(4) 0.5519(4) 0.2318(2) 0.073(2) Uani ? ? C
C10 0.3387(3) 0.2862(4) 0.2806(2) 0.048(2) Uani ? ? C
C11 0.4199(2) 0.1667(4) 0.3206(2) 0.050(2) Uani ? ? C
C12 0.5051(3) 0.2076(4) 0.3756(2) 0.055(2) Uani ? ? C
C13 0.5730(3) 0.0631(4) 0.4025(2) 0.066(2) Uani ? ? C
C14 0.5376(3) -0.0847(5) 0.3672(2) 0.076(2) Uani ? ? C
C15 0.6728(4) 0.2478(6) 0.4896(3) 0.115(3) Uani ? ? C
C16 0.6288(4) 0.3906(6) 0.4479(3) 0.123(3) Uani ? ? C
H1 0.7508 0.2673 0.5058 0.1540 Uiso calc C15 H
H2 0.6303 0.2456 0.5387 0.1540 Uiso calc C15 H
H3 0.6267 0.4884 0.4809 0.1718 Uiso calc C16 H
H4 0.6863 0.4160 0.4079 0.1718 Uiso calc C16 H
H5 0.5749 -0.1969 0.3773 0.1028 Uiso calc C14 H
H6 0.2158 0.6682 0.2191 0.1008 Uiso calc C9 H
H7 0.1228 0.4109 0.1650 0.0907 Uiso calc C8 H
H8 0.1719 0.1306 0.0721 0.0913 Uiso calc C6 H
H9 0.0571 0.1531 0.1129 0.0913 Uiso calc C6 H
H10 0.2046 -0.1236 -0.0031 0.0858 Uiso calc C5 H
H11 -0.0511 -0.1283 0.1495 0.0852 Uiso calc C3 H
H12 -0.1067 -0.4020 0.0989 0.0774 Uiso calc C2 H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0.002 0.002 International_Tables_Vol_IV_Table_2.3.1
H ? 0.000 0.000 International_Tables_Vol_IV_Table_2.3.1
N ? 0.004 0.003 International_Tables_Vol_IV_Table_2.3.1
O ? 0.008 0.006 International_Tables_Vol_IV_Table_2.3.1
S ? 0.110 0.124 International_Tables_Vol_IV_Table_2.3.1
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
0 5 4
3 -2 8
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 S1 C7 102.5(1) . . . ?
C9 S2 C10 91.8(2) . . . ?
C11 S3 C14 92.1(2) . . . ?
C12 O1 C16 113.7(3) . . . ?
C13 O2 C15 113.4(3) . . . ?
C1 N C5 117.4(3) . . . ?
N C1 C2 121.7(3) . . . ?
C1 C2 C3 119.1(3) . . . ?
C2 C3 C4 120.2(3) . . . ?
C3 C4 C5 116.9(3) . . . ?
C3 C4 C6 121.9(3) . . . ?
C5 C4 C6 121.2(3) . . . ?
N C5 C4 124.6(3) . . . ?
S1 C6 C4 107.8(2) . . . ?
S1 C7 C8 123.7(2) . . . ?
S1 C7 C10 123.4(2) . . . ?
C8 C7 C10 112.8(3) . . . ?
C7 C8 C9 112.0(3) . . . ?
S2 C9 C8 113.3(3) . . . ?
S2 C10 C7 110.1(2) . . . ?
S2 C10 C11 119.6(2) . . . ?
C7 C10 C11 130.3(3) . . . ?
S3 C11 C10 123.4(2) . . . ?
S3 C11 C12 109.6(2) . . . ?
C10 C11 C12 126.9(3) . . . ?
O1 C12 C11 123.9(3) . . . ?
O1 C12 C13 122.0(3) . . . ?
C11 C12 C13 114.1(3) . . . ?
O2 C13 C12 122.1(3) . . . ?
O2 C13 C14 126.1(3) . . . ?
C12 C13 C14 111.8(3) . . . ?
S3 C14 C13 112.3(3) . . . ?
O2 C15 C16 120.6(4) . . . ?
O1 C16 C15 118.0(4) . . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C6 1.807(4) . . ?
S1 C7 1.757(3) . . ?
S2 C9 1.690(4) . . ?
S2 C10 1.737(3) . . ?
S3 C11 1.730(3) . . ?
S3 C14 1.709(4) . . ?
O1 C12 1.373(4) . . ?
O1 C16 1.390(5) . . ?
O2 C13 1.355(4) . . ?
O2 C15 1.407(6) . . ?
N C1 1.343(4) . . ?
N C5 1.342(4) . . ?
C1 C2 1.380(4) . . ?
C2 C3 1.376(5) . . ?
C3 C4 1.373(5) . . ?
C4 C5 1.368(5) . . ?
C4 C6 1.499(4) . . ?
C7 C8 1.430(4) . . ?
C7 C10 1.368(4) . . ?
C8 C9 1.341(5) . . ?
C10 C11 1.459(4) . . ?
C11 C12 1.356(4) . . ?
C12 C13 1.425(5) . . ?
C13 C14 1.339(5) . . ?
C15 C16 1.387(7) . . ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?
