Electron-transporting phenazinothiadiazoles with engineered microstructure
Benjamin D. Lindner; Fabian Paulus; Anthony L. Appleton; Manuel Schaffroth; Jens U. Engelhart; Korwin M. Schelkle; Olena Tverskoy; Frank Rominger; Manuel Hamburger; Uwe H. F. Bunz; Journal of Materials Chemistry C 2 (2014) 9609–9612; doi:10.1039/C4TC01992J

data_7233926
_publ_section_title
;
 Electron-transporting phenazinothiadiazoles with engineered
 microstructure
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              9609
_journal_page_last               9612
_journal_paper_doi               10.1039/C4TC01992J
_journal_volume                  2
_journal_year                    2014
_chemical_formula_moiety
'[C46 H59 Cr N5]+, (C32 H12 B F24)-, 2 (C4 H8 O)'
_chemical_formula_sum            'C86 H87 B Cr F24 N5 O2'
_chemical_formula_weight         1741.42
_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
_cell_angle_alpha                106.273(4)
_cell_angle_beta                 100.944(4)
_cell_angle_gamma                96.639(4)
_cell_formula_units_Z            2
_cell_length_a                   13.6274(4)
_cell_length_b                   18.3852(6)
_cell_length_c                   18.7086(6)
_cell_measurement_temperature    100(2)
_cell_volume                     4346.2(3)
_computing_cell_refinement       'Bruker AXS Collect Software'
_computing_data_collection       'Bruker AXS Collect Software'
_computing_data_reduction        'Bruker AXS Collect Software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method
'1479 images at 0.5 deg. stepwise rotation in omega and phi, 45 sec./frame'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode, 50 kV, 80 mA'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_sigmaI/netI    0.0469
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            56381
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.231
_exptl_absorpt_correction_T_max  0.8194
_exptl_absorpt_correction_T_min  0.5245
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'opaque parallelepiped'
_exptl_crystal_F_000             1798
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.759
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1148
_refine_ls_number_reflns         15282
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_gt           0.0713
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0908P)^2^+6.6357P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1783
_refine_ls_wR_factor_ref         0.2012
_reflns_number_gt                11269
_reflns_number_total             15282
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1000001.cif
_cod_data_source_block           PCOD1000001
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        4346.2(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7233926