Luminescent supramolecular assemblies based on hydrogen­bonded complexes of stilbenecarboxylic acids and dithieno[3,2­b:2',3'­d]thiophene­2­carboxylic acids with a tris(imidazoline) base
Osterod, Frank; Peters, Lars; Kraft, Arno; Sano, Takeshi; Morrison, John J.; Feeder, Neil; Holmes, Andrew B.; Journal of Materials Chemistry 11 (2001) 1625–; doi:10.1039/b009406o

data_7204056
_publ_section_title
;
 Luminescent supramolecular assemblies based on hydrogen&#x00AD;bonded
 complexes of stilbenecarboxylic acids and
 dithieno[3,2&#x00AD;b:2',3'&#x00AD;d]thiophene&#x00AD;2&#x00AD;carboxylic
 acids with a tris(imidazoline) base
;
_journal_issue                   6
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1625
_journal_paper_doi               10.1039/b009406o
_journal_volume                  11
_journal_year                    2001
_chemical_formula_moiety
;
C15 H21 N6 3+, (C9 H3 O2 S3 -)3, C2 H6 O, C1 H1 Cl3
;
_chemical_formula_sum            'C45 H37 Cl3 N6 O7 S9'
_chemical_formula_weight         1168.70
_chemical_name_systematic
; 
dithieno[3,2-b;2',3'-d]thiophene-2-carboxylic acid /
tris(imidazoline), 3:1 complex / ethanol/chloroform solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 107.720(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8977(7)
_cell_length_b                   32.031(2)
_cell_length_c                   16.2090(10)
_cell_measurement_reflns_used    21953
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.73
_cell_measurement_theta_min      2.18
_cell_volume                     4895.0(6)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_molecular_graphics    'TEXSAN 1.7.1 (MSC, 1996)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.880
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measurement_device_type  'Siemens SMART CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.68830
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_sigmaI/netI    0.0777
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33111
_diffrn_reflns_theta_full        28.85
_diffrn_reflns_theta_max         28.85
_diffrn_reflns_theta_min         3.55
_exptl_absorpt_coefficient_mu    0.630
_exptl_absorpt_correction_T_max  0.9752
_exptl_absorpt_correction_T_min  0.8897
_exptl_absorpt_correction_type   Sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.042
_refine_diff_density_min         -1.066
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         12617
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0687
_refine_ls_shift/su_max          0.157
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1158P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1764
_refine_ls_wR_factor_ref         0.1862
_reflns_number_gt                8525
_reflns_number_total             12617
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b009406o.txt
_cod_data_source_block           14f
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1158P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1158P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7204056