Synthesis and properties of pyrrolo[3,2-b]pyrrole-1,4-diones (isoDPP) derivatives
David Gendron; Eliot Gann; Katherine Pattison; Fatemeh Maasoumi; Christopher R. McNeill; Scott E. Watkins; Paul L. Burn; Benjamin J. Powell; Paul E. Shaw; Journal of Materials Chemistry C 2 (2014) 4276–4288; doi:10.1039/C4TC00427B

data_7233718
_publ_section_title
;
 Synthesis and properties of pyrrolo[3,2-b]pyrrole-1,4-diones (isoDPP)
 derivatives
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              4276
_journal_page_last               4288
_journal_paper_doi               10.1039/C4TC00427B
_journal_volume                  2
_journal_year                    2014
_chemical_formula_moiety         'C38 H40 N2 O4 S2'
_chemical_formula_sum            'C38 H40 N2 O4 S2'
_chemical_formula_weight         652.84
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 96.686(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.7794(4)
_cell_length_b                   13.9768(9)
_cell_length_c                   20.7994(11)
_cell_measurement_reflns_used    2436
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      61.972
_cell_measurement_theta_min      3.819
_cell_volume                     1668.70(18)
_computing_cell_refinement
;
Department of Chemistry
University of Anywhere
Sometown
Somewhere, UK
;
_computing_data_collection
;
Department of Chemistry
University of Anywhere
Sometown
Somewhere, UK
;
_computing_data_reduction
;
Department of Chemistry
University of Anywhere
Sometown
Somewhere, UK
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 16.0696
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            6805
_diffrn_reflns_theta_full        62.14
_diffrn_reflns_theta_max         62.14
_diffrn_reflns_theta_min         3.82
_exptl_absorpt_coefficient_mu    1.791
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.99074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Department of Chemistry
University of Anywhere
Sometown
Somewhere, UK
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         2621
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0496P)^2^+0.9775P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1072
_reflns_number_gt                2243
_reflns_number_total             2621
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            1000003.cif
_cod_data_source_block           PCOD1000003
_cod_database_code               7233718