#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:35:40 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178906 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/35/4113551.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_4113551
loop_
_publ_author_name
'Bruno Jousselme'
'Philippe Blanchard'
'Nuria Gallego-Planas'
'Jacques Delaunay'
'Magali Allain'
'Pascal Richomme'
'Eric Levillain'
'Jean Roncali'
_publ_contact_author_address
;
Laboratoire IMMO
2, Bd Lavoisier
49045 ANGERS France
;
_publ_contact_author_email       Jean.Roncali@univ-angers.fr
_publ_contact_author_fax         '(33)2 41 73 54 05'
_publ_contact_author_name
;
Jean RONCALI
;
_publ_contact_author_phone       '(33)2 41 73 54 43'
_publ_section_title
;
 Photomechanical Actuation and Manipulation of the Electronic Properties
 of Linear π-Conjugated Systems
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2888
_journal_page_last               2889
_journal_paper_doi               10.1021/ja029754z
_journal_volume                  125
_journal_year                    2003
_chemical_formula_moiety         'C30 H20 N2 S6'
_chemical_formula_sum            'C30 H20 N2 S6'
_chemical_formula_weight         600.89
_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'
_audit_creation_date             23-04-02
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.483(1)
_cell_length_b                   12.444(2)
_cell_length_c                   51.98(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      13
_cell_measurement_theta_min      11
_cell_volume                     5487.1(15)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1994)
_computing_data_collection       CAD4_(Enraf-Nonius,_1994)
_computing_data_reduction        process_OpenMoleN_(_1997)
_computing_molecular_graphics    'DIAMOND 2.1e (Crystal Impact gbr 2001)'
_computing_publication_material  CIFGEN_IN_OpenMoleN_(_1997)
_computing_structure_refinement  LSFM_OpenMoleN_(_1997)
_computing_structure_solution    direct_methods_(SIR,_Burla_et_al.,_1989)
_diffrn_ambient_temperature      294
_diffrn_measurement_device_type  Enraf_Nonius_MACH3
_diffrn_measurement_method       w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  1.300
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       73
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            0
_diffrn_reflns_theta_max         29.96
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.524
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5891
_exptl_absorpt_correction_type   refdelf_(Walker_&_Stuart,_1983)
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.46
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   3.076
_refine_ls_goodness_of_fit_ref   1.213
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     343
_refine_ls_number_reflns         3299
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.173
_refine_ls_R_factor_gt           0.045
_refine_ls_shift/esd_mean        0.172
_refine_ls_shift/su_max          0.885
_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         0.180
_refine_ls_wR_factor_ref         0.065
_reflns_number_gt                3299
_reflns_number_total             8885
_reflns_threshold_expression     >3.0σ(I)
_cod_data_source_file            ja029754zsi20030131_010927.cif
_cod_data_source_block           st1A
_cod_depositor_comments
;
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        5487(2)
_cod_database_code               4113551
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
-x,-y,-z
1/2+x,+y,1/2-z
+x,1/2-y,1/2+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_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_type_symbol
S1 0.5182(1) 0.14174(9) 0.23268(2) 0.0547(5) Uani ? ? S
S2 0.4542(1) 0.10224(8) 0.17313(2) 0.0480(5) Uani ? ? S
S3 0.2378(1) 0.05774(9) 0.09759(2) 0.0533(5) Uani ? ? S
S4 0.1105(1) -0.0356(1) 0.04365(2) 0.0719(7) Uani ? ? S
S5 0.3796(1) 0.46383(8) 0.21408(2) 0.0544(5) Uani ? ? S
S6 0.5276(1) -0.22922(9) 0.04642(2) 0.0629(6) Uani ? ? S
N1 0.7173(4) 0.2236(3) 0.12085(6) 0.054(2) Uani ? ? n
N2 0.6348(4) 0.2289(3) 0.10091(6) 0.053(2) Uani ? ? n
C1 0.5662(5) 0.2307(3) 0.25635(7) 0.059(2) Uani ? ? C
C2 0.5215(5) 0.3325(3) 0.25060(8) 0.055(2) Uani ? ? C
C3 0.4459(4) 0.3403(3) 0.22614(7) 0.044(2) Uani ? ? C
C4 0.4362(4) 0.2420(3) 0.21383(6) 0.040(2) Uani ? ? C
C5 0.3739(4) 0.2126(3) 0.18882(6) 0.041(2) Uani ? ? C
C6 0.2581(5) 0.2565(3) 0.17413(7) 0.051(2) Uani ? ? C
C7 0.2332(5) 0.2021(3) 0.15072(7) 0.055(2) Uani ? ? C
C8 0.3294(4) 0.1168(3) 0.14701(6) 0.040(2) Uani ? ? C
C9 0.3409(4) 0.0398(3) 0.12602(6) 0.043(2) Uani ? ? C
C10 0.4278(5) -0.0515(3) 0.12454(7) 0.055(2) Uani ? ? C
C11 0.4137(5) -0.1081(3) 0.10134(7) 0.053(2) Uani ? ? C
C12 0.3146(4) -0.0594(3) 0.08446(7) 0.045(2) Uani ? ? C
C13 0.2742(4) -0.0915(3) 0.05825(6) 0.048(2) Uani ? ? C
C14 0.3493(5) -0.1600(3) 0.04131(7) 0.051(2) Uani ? ? C
C15 0.2697(6) -0.1666(4) 0.01716(7) 0.065(2) Uani ? ? C
C16 0.1414(6) -0.1058(5) 0.01597(9) 0.081(3) Uani ? ? C
C17 0.5653(6) 0.5160(3) 0.20103(8) 0.060(2) Uani ? ? C
C18 0.6194(5) 0.4469(3) 0.17901(8) 0.054(2) Uani ? ? C
C19 0.5421(6) 0.4556(3) 0.15574(8) 0.062(2) Uani ? ? C
C20 0.5707(5) 0.3840(3) 0.13601(7) 0.053(2) Uani ? ? C
C21 0.6840(5) 0.3056(3) 0.13923(7) 0.049(2) Uani ? ? C
C22 0.7664(5) 0.3004(3) 0.16220(8) 0.058(2) Uani ? ? C
C23 0.7346(5) 0.3710(4) 0.18202(7) 0.058(2) Uani ? ? C
C24 0.6578(4) 0.1414(3) 0.08358(7) 0.048(2) Uani ? ? C
C25 0.5733(5) 0.1458(3) 0.06092(8) 0.055(2) Uani ? ? C
C26 0.5793(5) 0.0615(3) 0.04386(7) 0.056(2) Uani ? ? C
C27 0.6688(5) -0.0300(3) 0.04977(7) 0.052(2) Uani ? ? C
C28 0.7563(5) -0.0299(3) 0.07226(7) 0.056(2) Uani ? ? C
C29 0.7534(5) 0.0550(3) 0.08893(7) 0.055(2) Uani ? ? C
C30 0.6636(5) -0.1288(3) 0.03331(8) 0.062(2) Uani ? ? C
H1 0.6185 0.2111 0.2718 0.0775 Uiso calc C1 H
H2 0.5387 0.3922 0.2617 0.0724 Uiso calc C2 H
H3 0.1995 0.3181 0.1792 0.0671 Uiso calc C6 H
H4 0.1555 0.2234 0.1386 0.0716 Uiso calc C7 H
H5 0.4934 -0.0753 0.1382 0.0729 Uiso calc C10 H
H6 0.4676 -0.1734 0.0978 0.0707 Uiso calc C11 H
H7 0.3052 -0.2102 0.0033 0.0856 Uiso calc C15 H
H8 0.0745 -0.1019 0.0014 0.1070 Uiso calc C16 H
H9 0.6433 0.5156 0.2141 0.0813 Uiso calc C17 H
H10 0.5498 0.5875 0.1951 0.0813 Uiso calc C17 H
H11 0.4680 0.5119 0.1533 0.0813 Uiso calc C19 H
H12 0.5130 0.3886 0.1204 0.0693 Uiso calc C20 H
H13 0.8460 0.2474 0.1643 0.0757 Uiso calc C22 H
H14 0.7924 0.3669 0.1976 0.0756 Uiso calc C23 H
H15 0.5110 0.2073 0.0571 0.0714 Uiso calc C25 H
H16 0.5228 0.0652 0.0281 0.0738 Uiso calc C26 H
H17 0.8201 -0.0905 0.0762 0.0728 Uiso calc C28 H
H18 0.8166 0.0544 0.1040 0.0711 Uiso calc C29 H
H19 0.6299 -0.1094 0.0165 0.0809 Uiso calc C30 H
H20 0.7663 -0.1591 0.0324 0.0809 Uiso calc C30 H
loop_
_atom_type_symbol
_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
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
3 5 -10
-3 5 -6
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C1 S1 C4 92.1(2)
C5 S2 C8 92.6(2)
C9 S3 C12 92.1(2)
C13 S4 C16 92.3(2)
C3 S5 C17 99.6(2)
C14 S6 C30 98.7(2)
N2 N1 C21 114.0(3)
N1 N2 C24 114.0(3)
S1 C1 C2 112.4(3)
C1 C2 C3 112.7(4)
S5 C3 C2 121.5(3)
S5 C3 C4 126.2(3)
C2 C3 C4 112.2(3)
S1 C4 C3 110.6(3)
S1 C4 C5 118.2(3)
C3 C4 C5 131.2(3)
S2 C5 C4 118.5(3)
S2 C5 C6 109.7(3)
C4 C5 C6 131.8(3)
C5 C6 C7 113.7(3)
C6 C7 C8 114.2(3)
S2 C8 C7 109.8(3)
S2 C8 C9 118.5(3)
C7 C8 C9 131.6(3)
S3 C9 C8 121.4(3)
S3 C9 C10 109.5(3)
C8 C9 C10 129.1(3)
C9 C10 C11 115.0(4)
C10 C11 C12 112.6(4)
S3 C12 C11 110.7(3)
S3 C12 C13 120.5(3)
C11 C12 C13 128.8(3)
S4 C13 C12 119.2(3)
S4 C13 C14 109.8(3)
C12 C13 C14 130.9(3)
S6 C14 C13 127.0(3)
S6 C14 C15 120.7(3)
C13 C14 C15 112.2(4)
C14 C15 C16 113.3(4)
S4 C16 C15 112.3(3)
S5 C17 C18 110.0(3)
C17 C18 C19 118.6(4)
C17 C18 C23 121.7(4)
C19 C18 C23 119.6(4)
C18 C19 C20 121.2(4)
C19 C20 C21 119.3(4)
N1 C21 C20 124.2(3)
N1 C21 C22 116.4(3)
C20 C21 C22 119.2(4)
C21 C22 C23 121.0(4)
C18 C23 C22 119.6(4)
N2 C24 C25 115.9(3)
N2 C24 C29 123.4(3)
C25 C24 C29 120.7(4)
C24 C25 C26 120.1(4)
C25 C26 C27 119.9(4)
C26 C27 C28 118.3(4)
C26 C27 C30 121.7(4)
C28 C27 C30 119.9(4)
C27 C28 C29 121.8(4)
C24 C29 C28 119.1(4)
S6 C30 C27 111.5(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S1 C1 1.705(4)
S1 C4 1.732(4)
S2 C5 1.736(4)
S2 C8 1.731(3)
S3 C9 1.732(4)
S3 C12 1.737(4)
S4 C13 1.728(4)
S4 C16 1.704(5)
S5 C3 1.753(4)
S5 C17 1.834(5)
S6 C14 1.761(4)
S6 C30 1.832(4)
N1 N2 1.252(4)
N1 C21 1.425(5)
N2 C24 1.426(5)
C1 C2 1.355(6)
C2 C3 1.428(5)
C3 C4 1.383(5)
C4 C5 1.450(5)
C5 C6 1.359(5)
C6 C7 1.408(5)
C7 C8 1.352(5)
C8 C9 1.456(5)
C9 C10 1.356(5)
C10 C11 1.402(5)
C11 C12 1.357(5)
C12 C13 1.460(5)
C13 C14 1.382(5)
C14 C15 1.427(6)
C15 C16 1.327(7)
C17 C18 1.503(6)
C18 C19 1.380(6)
C18 C23 1.368(6)
C19 C20 1.380(6)
C20 C21 1.380(6)
C21 C22 1.385(6)
C22 C23 1.381(6)
C24 C25 1.380(5)
C24 C29 1.375(5)
C25 C26 1.375(6)
C26 C27 1.402(6)
C27 C28 1.385(6)
C27 C30 1.499(6)
C28 C29 1.367(6)
