α-Modified Naphthodithiophene Diimides—Molecular Design Strategy for Air-Stable n-Channel Organic Semiconductors
Nakano, Masahiro; Osaka, Itaru; Hashizume, Daisuke; Takimiya, Kazuo; Chemistry of Materials 27 (2015) 6418–; doi:10.1021/acs.chemmater.5b02601

data_4003188
_publ_section_title
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 \a-Modified Naphthodithiophene Diimides---Molecular Design Strategy for
 Air-Stable n-Channel Organic Semiconductors
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_journal_issue                   18
_journal_name_full               'Chemistry of Materials'
_journal_page_first              6418
_journal_paper_doi               10.1021/acs.chemmater.5b02601
_journal_volume                  27
_journal_year                    2015
_chemical_formula_moiety         C17H18S1O2N1Cl1
_chemical_formula_sum            'C34 H36 Cl2 N2 O4 S2'
_chemical_formula_weight         671.67
_chemical_name_common            DC-NDTI8
_chemical_name_systematic
; 
DCNDTI 
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.296(10)
_cell_angle_beta                 93.705(10)
_cell_angle_gamma                98.532(10)
_cell_formula_units_Z            1
_cell_length_a                   5.3741(11)
_cell_length_b                   8.3251(16)
_cell_length_c                   18.155(3)
_cell_measurement_temperature    100(2)
_cell_volume                     799.7(3)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12662
_diffrn_reflns_theta_full        68.24
_diffrn_reflns_theta_max         68.24
_diffrn_reflns_theta_min         4.89
_exptl_absorpt_coefficient_mu    3.384
_exptl_absorpt_correction_T_max  0.9669
_exptl_absorpt_correction_T_min  0.7284
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         2883
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.1078
_refine_ls_R_factor_gt           0.0660
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1074P)^2^+0.1821P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1725
_refine_ls_wR_factor_ref         0.2258
_reflns_number_gt                1653
_reflns_number_total             2883
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm5b02601_si_002.cif
_cod_data_source_block           ydkr
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file
'/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/lists/replacement-tags.lst'.

Automatic conversion script
Id: cif_correct_tags 6909 2019-04-08 15:41:33Z antanas 
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_cod_database_code               4003188