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_4127082
_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         'C72 H98 Br2 N2 O6'
_chemical_formula_sum            'C72 H98 Br2 N2 O6'
_chemical_formula_weight         1247.34
_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             2017-07-27T20:10:32-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                97.460(3)
_cell_angle_beta                 104.726(3)
_cell_angle_gamma                98.808(3)
_cell_formula_units_Z            1
_cell_length_a                   10.2184(4)
_cell_length_b                   12.6179(4)
_cell_length_c                   13.4273(5)
_cell_measurement_reflns_used    12437
_cell_measurement_temperature    200.0(1)
_cell_measurement_theta_max      73.334
_cell_measurement_theta_min      3.572
_cell_volume                     1628.63(11)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
        (compiled Dec  3 2012,18:21:49)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
        (compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
        (compiled Dec  3 2012,18:21:49)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200.0(1)
_diffrn_detector_area_resol_mean 5.2031
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.1206894
_diffrn_orient_matrix_UB_12      0.0430834
_diffrn_orient_matrix_UB_13      0.0296316
_diffrn_orient_matrix_UB_21      -0.0219101
_diffrn_orient_matrix_UB_22      -0.0955444
_diffrn_orient_matrix_UB_23      0.0585062
_diffrn_orient_matrix_UB_31      0.1010211
_diffrn_orient_matrix_UB_32      0.0690728
_diffrn_orient_matrix_UB_33      0.1011188
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18932
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        66.573
_diffrn_reflns_theta_max         66.573
_diffrn_reflns_theta_min         3.458
_exptl_absorpt_coefficient_mu    1.984
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.780
_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.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_description       block
_exptl_crystal_F_000             662
_exptl_crystal_size_max          0.261
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.021
_refine_diff_density_max         1.513
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.0990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5624
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0990
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0495
_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^)+(0.0317P)^2^+5.3444P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1360
_reflns_Friedel_coverage         0
_reflns_number_gt                4935
_reflns_number_total             5624
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b13447_si_003.cif
_cod_data_source_block           8b
_cod_database_code               4127082