Solution-processed single crystal microsheets of a novel dimeric phthalocyanine-involved triple-decker for high-performance ambipolar organic field effect transistors
Jiang, Jianzhuang; Lu, Guang; Chen, Yanli; Kong, Xia; Sun, Junshan; Zhang, Liangliang; Chemical Communications  (2017) –; doi:10.1039/C7CC06797F

data_7120853
_publ_section_title
;
 Solution-processed single crystal microsheets of a novel dimeric
 phthalocyanine-involved triple-decker for high-performance ambipolar
 organic field effect transistors
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C7CC06797F
_journal_year                    2017
_chemical_formula_sum            'C450 H618 Eu4 N48 S44'
_chemical_formula_weight         8718.40
_chemical_name_systematic
; 
 ? 
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-07-17 deposited with the CCDC.
2017-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                106.338(2)
_cell_angle_beta                 108.689(2)
_cell_angle_gamma                102.171(2)
_cell_formula_units_Z            1
_cell_length_a                   18.4066(3)
_cell_length_b                   26.4212(6)
_cell_length_c                   27.4788(6)
_cell_measurement_temperature    293(2)
_cell_volume                     11462.6(5)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega 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  0.0706
_diffrn_reflns_av_sigmaI/netI    0.1108
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            70386
_diffrn_reflns_theta_full        60.00
_diffrn_reflns_theta_max         60.00
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    6.175
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4610
_refine_diff_density_max         2.343
_refine_diff_density_min         -1.262
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2476
_refine_ls_number_reflns         33999
_refine_ls_number_restraints     88
_refine_ls_restrained_S_all      27.039
_refine_ls_R_factor_all          0.1408
_refine_ls_R_factor_gt           0.0781
_refine_ls_shift/su_max          2.376
_refine_ls_shift/su_mean         0.046
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1460P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2055
_refine_ls_wR_factor_ref         0.2378
_reflns_number_gt                19446
_reflns_number_total             33999
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7cc06797f2.cif
_cod_data_source_block           123
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        11462.6(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7120853