Coordination-directed self-assembly of a simple benzothiadiazole-fused tetrathiafulvalene to low-bandgap metallogels.
Amacher, Anneliese M.; Puigmartí-Luis, Josep; Geng, Yan; Lebedev, Victor; Laukhin, Vladimir; Krämer, Karl; Hauser, Jürg; Amabilino, David B.; Decurtins, Silvio; Liu, Shi-Xia; Chemical communications (Cambridge, England) 51 (2015) 15063–15066; doi:10.1039/c5cc06819c

data_7117895
_publ_section_title
;
 Coordination-directed self-assembly of a simple benzothiadiazole-fused
 tetrathiafulvalene to low-bandgap metallogels.
;
_journal_issue                   81
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              15063
_journal_page_last               15066
_journal_paper_doi               10.1039/c5cc06819c
_journal_volume                  51
_journal_year                    2015
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C16 H16 N2 S7'
_chemical_formula_sum            'C16 H16 N2 S7'
_chemical_formula_weight         460.73
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-05-29 deposited with the CCDC.
2015-08-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.3460(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.17240(10)
_cell_length_b                   11.69110(10)
_cell_length_c                   31.9993(3)
_cell_measurement_reflns_used    7789
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.117
_cell_measurement_theta_min      1.7383
_cell_volume                     1934.50(4)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.10 (release 06-04-2011 CrysAlis171 .NET)
        (compiled Apr  6 2011,09:17:13)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.10 (release 06-04-2011 CrysAlis171 .NET)
        (compiled Apr  6 2011,09:17:13)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.10 (release 06-04-2011 CrysAlis171 .NET)
        (compiled Apr  6 2011,09:17:13)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0965
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0114566
_diffrn_orient_matrix_UB_12      0.0602355
_diffrn_orient_matrix_UB_13      0.0019746
_diffrn_orient_matrix_UB_21      0.0029232
_diffrn_orient_matrix_UB_22      0.0051805
_diffrn_orient_matrix_UB_23      -0.0220708
_diffrn_orient_matrix_UB_31      -0.1366312
_diffrn_orient_matrix_UB_32      0.0051419
_diffrn_orient_matrix_UB_33      -0.0008398
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0589
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            25800
_diffrn_reflns_theta_full        26.5
_diffrn_reflns_theta_max         28.18
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.818
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.84658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.10 (release 06-04-2011 CrysAlis171 .NET)
        (compiled Apr  6 2011,09:17:13)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.4774
_exptl_crystal_size_mid          0.0526
_exptl_crystal_size_min          0.0098
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.63(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         8671
_refine_ls_number_restraints     91
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0473P)^2^+0.4069P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1118
_reflns_number_gt                6930
_reflns_number_total             8671
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c5cc06819c2.cif
_cod_data_source_block           12sd002c2
_cod_database_code               7117895