Chemical design enables the control of conformational polymorphism in functional 2,3-thieno(bis)imide-ended materials.
Maini, Lucia; Gallino, Federico; Zambianchi, Massimo; Durso, Margherita; Gazzano, Massimo; Rubini, Katia; Gentili, Denis; Manet, Ilse; Muccini, Michele; Toffanin, Stefano; Cavallini, Massimiliano; Melucci, Manuela; Chemical communications (Cambridge, England) 51 (2015) 2033–2035; doi:10.1039/c4cc09177a

data_7116294
_publ_section_title
;
 Chemical design enables the control of conformational polymorphism in
 functional 2,3-thieno(bis)imide-ended materials.
;
_journal_issue                   11
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2033
_journal_page_last               2035
_journal_paper_doi               10.1039/c4cc09177a
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C30 H28 N2 O4 S4'
_chemical_formula_weight         608.78
_chemical_name_common            C5-NT4N
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-11-07 deposited with the CCDC.
2014-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                85.15(5)
_cell_angle_beta                 84.36(4)
_cell_angle_gamma                87.27(3)
_cell_formula_units_Z            1
_cell_length_a                   5.289(2)
_cell_length_b                   5.474(2)
_cell_length_c                   25.81(2)
_cell_measurement_reflns_used    166
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.5837
_cell_measurement_theta_min      3.1775
_cell_volume                     740.4(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1340
_diffrn_measured_fraction_theta_full 0.524
_diffrn_measured_fraction_theta_max 0.452
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_sigmaI/netI    0.3812
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            1671
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.5837
_diffrn_reflns_theta_min         3.1775
_exptl_absorpt_coefficient_mu    0.359
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             318
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1406
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.3652
_refine_ls_R_factor_gt           0.1390
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1608P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2936
_refine_ls_wR_factor_ref         0.4279
_reflns_number_gt                385
_reflns_number_total             1406
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4cc09177a2.cif
_cod_data_source_block           ncb13_chcl3_vd_f_lu
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7116291--7116294.cif.
;
_cod_original_cell_volume        740.1(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7116294