Unexpected Synthesis, Properties, and Nonvolatile Memory Device Application of Imidazole-Fused Azaacenes.
Zhao, Kexiang; Yu, Fei; Liu, Wenbo; Huang, Yinjuan; Said, Ahmed Ali; Li, Yang; Zhang, Qichun; The Journal of organic chemistry  (2019) –; doi:10.1021/acs.joc.9b02156

data_4034705
_publ_section_title
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 Unexpected Synthesis, Properties, and Nonvolatile Memory Device
 Application of Imidazole-Fused Azaacenes.
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_journal_name_full               'The Journal of organic chemistry'
_journal_paper_doi               10.1021/acs.joc.9b02156
_journal_year                    2019
_chemical_formula_sum            'C42 H57 Cl2 N5 O S Si2'
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_cell_length_b                   15.2225(6)
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_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      28.2670
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_cell_volume                     4329.9(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'APEX3 (Bruker AXS Inc., 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2018)'
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_diffrn_ambient_temperature      100.(2)
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_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Photon II CPADs detector'
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_diffrn_radiation_type           MoK\a
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_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Bruker D8 Quest'
_exptl_absorpt_coefficient_mu    0.292
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_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.200
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         28753
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_refine_ls_R_factor_all          0.1731
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0537P)^2^+1.2928P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1347
_refine_ls_wR_factor_ref         0.1752
_reflns_number_gt                14522
_reflns_number_total             28753
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo9b02156_si_002.cif
_cod_data_source_block           zqc112m_tw
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
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_cod_database_code               4034705
_shelx_res_checksum              64140
_shelx_hkl_checksum              69660