A New Rod-Shaped BODIPY-Acetylene Molecule for Solution-Processed Semiconducting Microribbons in N-Channel Organic Field-Effect Transistors
Ozdemir, Mehmet; Choi, Donghee; Zorlu, Yunus; Cosut, Bunyemin; Kim, Hyungsug; Kim, Choongik; Usta, Hakan; New J. Chem. 41 (2017) 6232–6240; doi:10.1039/C7NJ00266A

data_7056252
_publ_section_title
;
 A New Rod-Shaped BODIPY-Acetylene Molecule for Solution-Processed
 Semiconducting Microribbons in N-Channel Organic Field-Effect Transistors
;
_journal_issue                   14
_journal_name_full               'New J. Chem.'
_journal_page_first              6232
_journal_page_last               6240
_journal_paper_doi               10.1039/C7NJ00266A
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C56 H60 B2 F4 N4 O2 S2'
_chemical_formula_sum            'C56 H60 B2 F4 N4 O2 S2'
_chemical_formula_weight         982.86
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_update_record
;
2016-06-01 deposited with the CCDC.
2017-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                66.265(7)
_cell_angle_beta                 87.951(7)
_cell_angle_gamma                81.738(7)
_cell_formula_units_Z            1
_cell_length_a                   10.1366(12)
_cell_length_b                   10.9280(12)
_cell_length_c                   12.6758(14)
_cell_measurement_reflns_used    4341
_cell_measurement_temperature    173
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3
_cell_volume                     1271.6(3)
_computing_cell_refinement       'APEX2 v2014.11-0 (Bruker AXS)'
_computing_data_collection
'Bruker Instrument Service v2013.12.0.0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2006)'
_computing_publication_material  'PLATON V1.16 (Spek, 2009)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       Area
_diffrn_measurement_device_type
'Bruker APEX II QUAZAR three-circle diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  'multilayer QUAZAR mirrors'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.103
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11886
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.755
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              ImuS
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.166
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             518
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.440
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.00
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9462
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         2591
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1600
_refine_ls_R_factor_gt           0.0860
_refine_ls_shift/su_max          0.0001077
_refine_ls_shift/su_mean         0.0000087
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 8.68 12.5 5.23 0.980 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2739
_refine_ls_wR_factor_gt          0.2139
_refine_ls_wR_factor_ref         0.2344
_reflns_limit_h_max              12
_reflns_limit_h_min              -11
_reflns_limit_k_max              13
_reflns_limit_k_min              -11
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                2101
_reflns_number_total             4418
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.1019
_oxford_refine_ls_scale          0.1666(3)
_oxford_reflns_number_all        4368
_oxford_reflns_threshold_expression_ref I>1.2\s(I)
_cod_data_source_file            c7nj00266a2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        1271.65(14)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7056252