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_7204055
_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+, (C18 H17 O5 -)3, (C2 H6 O)0.5, (H2 O)4
;
_chemical_formula_sum            'C70 H83 N6 O19.5'
_chemical_formula_weight         1320.42
_chemical_name_systematic
; 
trans-4-[2-(3,4,5-trimethoxyphenyl)vinyl]benzoic acid /
tris(imidazoline), 3:1 complex / ethanol hydrate
;
_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                 105.52(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.577(2)
_cell_length_b                   22.601(4)
_cell_length_c                   22.184(3)
_cell_measurement_reflns_used    12965
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      0.93
_cell_volume                     7042(2)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Siemens SMART CCD diffractometer'
_diffrn_measurement_method       '\w rotaion with narrow frames'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_source         'Daresbury SRS Station 9.8'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.69190
_diffrn_reflns_av_R_equivalents  0.1514
_diffrn_reflns_av_sigmaI/netI    0.2245
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            27179
_diffrn_reflns_theta_full        22.49
_diffrn_reflns_theta_max         22.49
_diffrn_reflns_theta_min         3.42
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.9982
_exptl_absorpt_correction_T_min  0.9855
_exptl_absorpt_correction_type   Sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2804
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.846
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         9638
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.2761
_refine_ls_R_factor_gt           0.1586
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3645
_refine_ls_wR_factor_ref         0.4216
_reflns_number_gt                4163
_reflns_number_total             9638
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b009406o.txt
_cod_data_source_block           14b
_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_cell_volume        7042.1(18)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C70 H83 N6 O19.50'
_cod_database_code               7204055