Pyrrolo[3,2-b]pyrrole-Based Quinoidal Compounds For High Performance n-Channel Organic Field-Effect Transistor
Wu, Hongzhuo; Wang, Yang; Qiao, Xiaolan; Wang, Deliang; Yang, Xiaodi; Li, Hongxiang; Chemistry of Materials 30 (2018) 6992–; doi:10.1021/acs.chemmater.8b01791

data_4003131
_publ_section_title
;
 Pyrrolo[3,2-b]pyrrole-Based Quinoidal Compounds For High Performance
 n-Channel Organic Field-Effect Transistor
;
_journal_issue                   20
_journal_name_full               'Chemistry of Materials'
_journal_page_first              6992
_journal_paper_doi               10.1021/acs.chemmater.8b01791
_journal_volume                  30
_journal_year                    2018
_chemical_formula_sum            'C36 H40 N6'
_chemical_formula_weight         556.74
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                116.804(4)
_cell_angle_beta                 92.354(6)
_cell_angle_gamma                98.939(6)
_cell_formula_units_Z            2
_cell_length_a                   10.9536(12)
_cell_length_b                   12.6964(12)
_cell_length_c                   12.7800(11)
_cell_measurement_reflns_used    7433
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      66.26
_cell_measurement_theta_min      3.91
_cell_volume                     1554.6(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_av_sigmaI/netI    0.0479
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_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            22708
_diffrn_reflns_theta_full        66.76
_diffrn_reflns_theta_max         66.76
_diffrn_reflns_theta_min         3.91
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.553
_exptl_absorpt_correction_T_max  0.3182
_exptl_absorpt_correction_T_min  0.1994
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         5408
_refine_ls_number_restraints     148
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.1277
_refine_ls_R_factor_gt           0.0940
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1819P)^2^+0.7820P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2789
_refine_ls_wR_factor_ref         0.3154
_reflns_number_gt                3473
_reflns_number_total             5408
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm8b01791_si_003.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4003131