Highly Luminescent Encapsulated Narrow Bandgap Polymers Based on Diketopyrrolopyrrole.
Leventis, Anastasia; Royakkers, Jeroen; Rapidis, Alexandros G.; Goodeal, Niall; Corpinot, Merina K.; Frost, Jarvist M.; Bučar, Dejan-Krešimir; Blunt, Matthew Oliver; Cacialli, Franco; Bronstein, Hugo; Journal of the American Chemical Society  (2018) –; doi:10.1021/jacs.7b13447

data_4127083
_publ_section_title
;
 Highly Luminescent Encapsulated Narrow Bandgap Polymers Based on
 Diketopyrrolopyrrole.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b13447
_journal_year                    2018
_chemical_formula_moiety         'C46 H46 Br2 N2 O6, 3(C H Cl3)'
_chemical_formula_sum            'C49 H49 Br2 Cl9 N2 O6'
_chemical_formula_weight         1240.77
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-07-27T20:26:45-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                76.438(3)
_cell_angle_beta                 66.324(3)
_cell_angle_gamma                62.151(3)
_cell_formula_units_Z            2
_cell_length_a                   13.9883(4)
_cell_length_b                   14.4112(5)
_cell_length_c                   16.5507(6)
_cell_measurement_reflns_used    16321
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      73.5180
_cell_measurement_theta_min      3.4330
_cell_volume                     2697.17(18)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.0(1)
_diffrn_detector_area_resol_mean 10.4061
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.028
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            40819
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_diffrn_reflns_theta_full        66.6
_diffrn_reflns_theta_max         66.599
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    6.404
_exptl_absorpt_correction_T_max  0.574
_exptl_absorpt_correction_T_min  0.344
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_description       block
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.185
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.089
_refine_diff_density_max         1.773
_refine_diff_density_min         -1.528
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     626
_refine_ls_number_reflns         9537
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0492P)^2^+4.5544P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1133
_reflns_Friedel_coverage         0
_reflns_number_gt                8134
_reflns_number_total             9537
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b13447_si_002.cif
_cod_data_source_block           8a
_cod_database_code               4127083