Comprehensive structure-function correlation of photoactive ionic pi-conjugated supermolecular assemblies: an experimental and computational study
Morteza Adinehnia; Bryan Borders; Michael Ruf; Bhaskar Chilukuri; K. W. Hipps; Ursula Mazur; Journal of Materials Chemistry C 4 (2016) 10223–10239; doi:10.1039/C6TC03957J

data_7235061
_publ_section_title
;
 Comprehensive structure-function correlation of photoactive ionic
 pi-conjugated supermolecular assemblies: an experimental and
 computational study
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              10223
_journal_page_last               10239
_journal_paper_doi               10.1039/C6TC03957J
_journal_volume                  4
_journal_year                    2016
_chemical_formula_moiety
'C22 H13 N2 O6 S2, 4(H O), C22 H19 N4, H O0.25'
_chemical_formula_sum            'C44 H37 N6 O10.25 S2'
_chemical_formula_weight         877.95
_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_Int_Tables_number      14
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 92.477(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3049(11)
_cell_length_b                   16.413(2)
_cell_length_c                   29.185(3)
_cell_measurement_reflns_used    6972
_cell_measurement_temperature    105.5
_cell_measurement_theta_max      66.76
_cell_measurement_theta_min      3.09
_cell_volume                     3974.4(8)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      105.54
_diffrn_measured_fraction_theta_full 0.9913
_diffrn_measured_fraction_theta_max 0.9913
_diffrn_measurement_device_type
'Bruker D8 VENTURE single crystal diffractometer'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0818
_diffrn_reflns_av_unetI/netI     0.0934
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            33146
_diffrn_reflns_theta_full        66.7574
_diffrn_reflns_theta_max         66.76
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    1.819
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(Bruker (2001). Program name. Bruker AXS Inc., Madison, Wisconsin, USA.)'
_exptl_crystal_colour            'clear pinkish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   pinkish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.4671
_exptl_crystal_description       needle-with-hexagonal-cross-sectoin
_exptl_crystal_F_000             1836.7055
_exptl_crystal_size_max          0.061
_exptl_crystal_size_mid          0.006
_exptl_crystal_size_min          0.004
_refine_diff_density_max         1.183
_refine_diff_density_min         -0.46
_refine_diff_density_rms         0.087
_refine_ls_d_res_high            0.8390
_refine_ls_d_res_low             14.3027
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0312
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    60
_refine_ls_number_parameters     590
_refine_ls_number_reflns         6977
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0312
_refine_ls_R_factor_all          0.1059
_refine_ls_R_factor_gt           0.0625
_refine_ls_shift/su_max          0.0165
_refine_ls_shift/su_mean         0.0005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0917P)^2^+1.2876P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1588
_refine_ls_wR_factor_ref         0.1822
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              34
_reflns_limit_l_min              0
_reflns_number_gt                4493
_reflns_number_total             6977
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            J-Mater-Chem-C-2016-4-10223.cif
_cod_data_source_block           TMPyP-TSPP_rev
_cod_original_cell_volume        3974.5(8)
_cod_database_code               7235061