Increasing electron transporting properties and horizontal molecular orientation via meta-position of nitrogen for “(A)n–D–(A)n” structured terpyridine electron-transporting material
Guo, Xuan; Bian, Mengying; Lv, Fang; Wang, Yuanxun; Zhao, Zifeng; Bian, Zuqiang; Qu, Bo; Xiao, Lixin; Chen, Zhijian; Journal of Materials Chemistry C 7 (2019) 11581–; doi:10.1039/C9TC03787J

data_7237954
_publ_section_title
;
 Increasing electron transporting properties and horizontal molecular
 orientation via meta-position of nitrogen for
 &#x201C;(A)n--D--(A)n&#x201D; structured terpyridine
 electron-transporting material
;
_journal_issue                   37
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              11581
_journal_paper_doi               10.1039/C9TC03787J
_journal_volume                  7
_journal_year                    2019
_chemical_formula_sum            'C55 H34 N6'
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_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2211w2
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-04-03 deposited with the CCDC.	2019-09-01 downloaded from the CCDC.
;
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0734
_diffrn_reflns_av_unetI/netI     0.1041
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_l_max       25
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_diffrn_reflns_number            47672
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.822
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77541
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
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_exptl_crystal_size_min          0.03
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_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1664
_refine_ls_R_factor_gt           0.0869
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+5.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1692
_refine_ls_wR_factor_ref         0.1973
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7748
_reflns_number_total             14715
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc03787j2.cif
_cod_data_source_block           3_sq
_cod_database_code               7237954
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              49149
_shelx_fab_checksum              65931