#------------------------------------------------------------------------------
#$Date: 2017-04-05 11:28:22 +0200 (Wed 05 de Apr de 2017) $
#$Revision: 195003 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/50/1545026.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_1545026
loop_
_publ_author_name
'Viglianti, Lucia'
'Leung, Nelson L. C.'
'Xie, Ni'
'Gu, Xinggui'
'Sung, Herman H. Y.'
'Miao, Qian'
'Williams, Ian D.'
'Licandro, Emanuela'
'Tang, Ben Zhong'
_publ_section_title
;
 Aggregation-induced emission: mechanistic study of the
 clusteroluminescence of tetrathienylethene
;
_journal_issue                   4
_journal_name_full               'Chem. Sci.'
_journal_page_first              2629
_journal_paper_doi               10.1039/C6SC05192H
_journal_volume                  8
_journal_year                    2017
_chemical_formula_moiety         'C10 H8 S2'
_chemical_formula_sum            'C10 H8 S2'
_chemical_formula_weight         192.28
_chemical_name_systematic        (E)-1,2-di(thiophen-2-yl)ethene
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2015-07-10
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2016-11-25 deposited with the CCDC.
2017-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.249(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.81321(19)
_cell_length_b                   7.5432(3)
_cell_length_c                   10.2777(3)
_cell_measurement_reflns_used    1656
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      29.2570
_cell_measurement_theta_min      4.4170
_cell_volume                     449.95(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3587
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -42.00   46.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0886  -57.0000  -90.0000 88

#__ type_ start__ end____ width___ exp.time_
  2 omega    1.00   96.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0886   57.0000   60.0000 95

#__ type_ start__ end____ width___ exp.time_
  3 omega  -17.00   81.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0886   77.0000 -180.0000 98
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0075967000
_diffrn_orient_matrix_UB_12      0.0372046000
_diffrn_orient_matrix_UB_13      -0.0634667000
_diffrn_orient_matrix_UB_21      0.0516411000
_diffrn_orient_matrix_UB_22      0.0791607000
_diffrn_orient_matrix_UB_23      0.0247572000
_diffrn_orient_matrix_UB_31      0.1105337000
_diffrn_orient_matrix_UB_32      -0.0345020000
_diffrn_orient_matrix_UB_33      -0.0116379000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2262
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         3.972
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.526
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_description       block
_exptl_crystal_F_000             200
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_number_reflns         848
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0510P)²+0.4446P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.0930
_reflns_Friedel_coverage         0.000
_reflns_number_gt                773
_reflns_number_total             848
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6sc05192h2.cif
_cod_data_source_block           lucia5molt
_cod_depositor_comments
'Adding full bibliography for 1545026--1545028.cif.'
_cod_database_code               1545026
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 99.26
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.04
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C2-C1 \\sim C3-C2 \\sim C4-C3
 with sigma of 0.02
 S1A-C1A \\sim S1A-C3
 with sigma of 0.02
 S1-C1 \\sim S1-C4
 with sigma of 0.02
 C2A-C1A \\sim C4-C2A \\sim C4-C3
 with sigma of 0.02
 C5A-C1A \\sim C5-C1
 with sigma of 0.02
3. Restrained planarity
 C1A, S1A, C4, C2A, C3
 with sigma of 0.1
4. Others
 Fixed Sof: S1(0.9) S1A(0.1) C1(0.9) C1A(0.1) C2(0.9) H2(0.9) C2A(0.1)
 H2A(0.1) H3B(0.1) H3A(0.9) H4B(0.1) H4A(0.9) C5(0.92) H5(0.92) C5A(0.08)
 H5A(0.08)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C2A(H2A), C3(H3B), C4(H4B), C5(H5), C5A(H5A)
;
_shelx_res_file
;
    lucia5molt.res created by SHELXL-2014/7

TITL lucia5MoLT in P21/c #14
REM reset to P21/c #14
CELL 0.71073 5.81321 7.543171 10.277719 90 93.2489 90
ZERR 2 0.000187 0.00025 0.000337 0 0.0032 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H S
UNIT 20 16 4
SADI C2 C1 C3 C2 C4 C3
SADI S1A C1A S1A C3
SADI S1 C1 S1 C4
SADI C2A C1A C4 C2A C4 C3
SADI C5A C1A C5 C1
FLAT C1A S1A C4 C2A C3

L.S. 8
PLAN  20
TEMP -173
BOND
CONF
fmap 2
acta 50
OMIT 0 52
OMIT 2 1 1
OMIT 0 4 0
OMIT 0 1 3
OMIT 2 0 4
OMIT 2 0 6
OMIT -2 2 3
OMIT 0 2 2
OMIT 0 1 5
OMIT 1 0 0
OMIT 5 7 4
OMIT 6 2 4
OMIT 1 2 3
OMIT 6 5 0
OMIT -3 1 3
OMIT -2 0 4
OMIT 1 1 7
OMIT 3 2 2
OMIT -1 5 4
OMIT 0 2 6
OMIT 5 5 1
OMIT 1 6 0
OMIT -1 3 3
OMIT -3 0 4
OMIT 2 3 3
OMIT 4 5 3
OMIT -2 5 3
OMIT 1 1 9
OMIT -4 6 7
OMIT -6 4 1
OMIT -6 2 2
OMIT -7 0 2
OMIT 3 4 2
OMIT 1 5 1
OMIT 0 1 9
OMIT 1 0 4
REM <olex2.extras>
REM <HklSrc "%.\\lucia5MoLT.hkl">
REM </olex2.extras>

WGHT    0.051000    0.444600
FVAR      12.80195
PART 1
S1    3    0.391495    0.634808    0.360531    10.90000    0.01749
PART 0
PART 2
S1A   3    0.082657    0.467197    0.222696    10.10000    0.02282
PART 0
PART 1
C1    1    0.138881    0.514002    0.334570    10.90000    0.01331
PART 0
PART 2
C1A   1    0.202226    0.547473    0.362532    10.10000    0.00899
PART 0
PART 1
C2    1    0.099242    0.466608    0.198932    10.90000    0.01314
AFIX  43
H2    2   -0.028904    0.401478    0.162853    10.90000   -1.20000
AFIX   0
PART 0
PART 2
C2A   1    0.406306    0.625626    0.330536    10.10000    0.01447
AFIX  43
H2A   2    0.510424    0.676512    0.394636    10.10000   -1.20000
AFIX   0
PART 0
C3    1    0.286358    0.534546    0.127521    11.00000    0.02617    0.01877 =
         0.01664    0.00162    0.00146    0.00561
PART 2
AFIX  43
H3B   2    0.288461    0.513022    0.036523    10.10000   -1.20000
AFIX   0
PART 0
PART 1
H3A   2    0.300708    0.524084    0.037474    10.90000   -1.20000
PART 0
C4    1    0.450035    0.625443    0.200055    11.00000    0.01699    0.01554 =
         0.02518    0.00420    0.00360    0.00114
PART 2
AFIX  43
H4B   2    0.578864    0.681952    0.165053    10.10000   -1.20000
AFIX   0
PART 0
PART 1
H4A   2    0.587780    0.682466    0.174443    10.90000   -1.20000
C5    1   -0.013668    0.472793    0.437504    10.92000    0.01564
AFIX  43
H5    2   -0.144283    0.401184    0.414842    10.92000   -1.20000
AFIX   0
PART 0
PART 2
C5A   1    0.092639    0.535753    0.487859    10.08000    0.01932
AFIX  43
H5A   2    0.174537    0.590155    0.559844    10.08000   -1.20000
AFIX   0
HKLF 4

REM  lucia5MoLT in P21/c #14
REM R1 =  0.0368 for     773 Fo > 4sig(Fo)  and  0.0409 for all     848 data
REM     57 parameters refined using     15 restraints

END

WGHT      0.0490      0.3491

REM Highest difference peak  0.448,  deepest hole -0.543,  1-sigma level  0.066
Q1    1   0.0000  0.5000  0.5000  10.50000  0.05    0.45
Q2    1   0.1360  0.4800  0.2576  11.00000  0.05    0.42
Q3    1   0.0388  0.4526  0.1833  11.00000  0.05    0.40
Q4    1   0.1046  0.5124  0.3842  11.00000  0.05    0.35
Q5    1   0.4142  0.6434  0.2731  11.00000  0.05    0.33
Q6    1   0.2252  0.5952  0.3396  11.00000  0.05    0.27
Q7    1   0.3770  0.5740  0.1693  11.00000  0.05    0.25
Q8    1   0.0069  0.4721  0.3889  11.00000  0.05    0.23
Q9    1   0.3596  0.7046  0.3841  11.00000  0.05    0.22
Q10   1   0.4282  0.5848  0.3796  11.00000  0.05    0.22
Q11   1   0.4432  0.6744  0.1827  11.00000  0.05    0.17
Q12   1  -0.0339  0.6007  0.1210  11.00000  0.05    0.16
Q13   1   0.7345  0.5972  0.3390  11.00000  0.05    0.15
Q14   1  -0.1017  0.6269  0.3417  11.00000  0.05    0.15
Q15   1   0.5932  0.8858  0.1782  11.00000  0.05    0.14
Q16   1   0.5602  0.7122  0.3649  11.00000  0.05    0.14
Q17   1   0.1876  0.4336  0.5569  11.00000  0.05    0.14
Q18   1   0.5412  0.8119  0.1682  11.00000  0.05    0.13
Q19   1   0.2705  0.6615  0.5578  11.00000  0.05    0.13
Q20   1   0.5316  0.6325  0.1967  11.00000  0.05    0.13
;
_shelx_res_checksum              45694
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2015-07-02
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.39149(12) 0.63481(9) 0.36053(8) 0.0175(2) Uiso 0.9 1 d D P A 1
S1A S 0.0827(15) 0.4672(11) 0.2227(8) 0.023(3) Uiso 0.1 1 d D P A 2
C1 C 0.1389(4) 0.5140(3) 0.3346(2) 0.0133(5) Uiso 0.9 1 d D P A 1
C1A C 0.202(3) 0.547(2) 0.3625(15) 0.009(4) Uiso 0.1 1 d D P A 2
C2 C 0.0992(6) 0.4666(4) 0.1989(3) 0.0131(10) Uiso 0.9 1 d D P A 1
H2 H -0.0289 0.4015 0.1629 0.016 Uiso 0.9 1 calc R P A 1
C2A C 0.406(3) 0.626(3) 0.3305(15) 0.014(7) Uiso 0.1 1 d D P A 2
H2A H 0.5104 0.6765 0.3946 0.017 Uiso 0.1 1 calc R P A 2
C3 C 0.2864(4) 0.5345(3) 0.1275(2) 0.0205(5) Uani 1 1 d D . . .
H3B H 0.2885 0.5130 0.0365 0.025 Uiso 0.1 1 calc R P A 2
H3A H 0.301(5) 0.524(4) 0.037(3) 0.025 Uiso 0.9 1 d R P B 1
C4 C 0.4500(4) 0.6254(3) 0.2001(2) 0.0191(5) Uani 1 1 d D . . .
H4B H 0.5789 0.6820 0.1651 0.023 Uiso 0.1 1 calc R P A 2
H4A H 0.588(5) 0.682(4) 0.174(3) 0.023 Uiso 0.9 1 d R P C 1
C5 C -0.0137(4) 0.4728(3) 0.4375(2) 0.0156(5) Uiso 0.92 1 d D P A 1
H5 H -0.1443 0.4012 0.4148 0.019 Uiso 0.92 1 calc R P A 1
C5A C 0.093(4) 0.536(3) 0.488(2) 0.019(5) Uiso 0.08 1 d D P A 2
H5A H 0.1745 0.5902 0.5598 0.023 Uiso 0.08 1 calc R P A 2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C3 0.0262(11) 0.0188(10) 0.0166(10) 0.0016(8) 0.0015(8) 0.0056(8)
C4 0.0170(10) 0.0155(10) 0.0252(11) 0.0042(7) 0.0036(8) 0.0011(8)
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'
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
C4 S1 C1 92.47(11) .
C3 S1A C1A 96.9(7) .
C2 C1 S1 111.4(2) .
C2 C1 C5 125.4(3) .
C5 C1 S1 123.13(19) .
C2A C1A S1A 105.7(12) .
C2A C1A C5A 130.9(17) .
C5A C1A S1A 123.4(16) .
C3 C2 C1 108.7(3) .
C4 C2A C1A 116.1(15) .
C4 C3 S1A 109.4(3) .
C4 C3 C2 115.1(2) .
C3 C4 S1 112.29(17) .
C3 C4 C2A 111.8(9) .
C5 C5 C1 125.8(3) 3_566
C5A C5A C1A 129(3) 3_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C1 1.736(3) .
S1 C4 1.704(2) .
S1A C1A 1.674(16) .
S1A C3 1.658(9) .
C1 C2 1.445(4) .
C1 C5 1.452(3) .
C1A C2A 1.381(14) .
C1A C5A 1.472(17) .
C2 C3 1.440(4) .
C2A C4 1.379(14) .
C3 C4 1.360(3) .
C5 C5 1.349(4) 3_566
C5A C5A 1.24(5) 3_566
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
S1 C1 C2 C3 0.5(3) .
S1 C1 C5 C5 2.9(4) 3_566
S1A C1A C2A C4 3.0(16) .
S1A C1A C5A C5A 2(5) 3_566
S1A C3 C4 C2A 3.6(10) .
C1 S1 C4 C3 -0.04(17) .
C1 C2 C3 C4 -0.6(3) .
C1A S1A C3 C4 -1.7(7) .
C1A C2A C4 C3 -4.5(16) .
C2 C1 C5 C5 -175.0(3) 3_566
C2 C3 C4 S1 0.4(3) .
C2A C1A C5A C5A 180(3) 3_566
C3 S1A C1A C2A -0.7(10) .
C3 S1A C1A C5A 177.2(15) .
C4 S1 C1 C2 -0.30(19) .
C4 S1 C1 C5 -178.45(19) .
C5 C1 C2 C3 178.6(2) .
C5A C1A C2A C4 -174.7(18) .
