Synthesis and Electronic Properties of Length-Defined 9,10-Anthrylene-Butadiynylene Oligomers.
Nagaoka, Maiko; Tsurumaki, Eiji; Nishiuchi, Mai; Iwanaga, Tetsuo; Toyota, Shinji; The Journal of organic chemistry 83 (2018) 5784–5790; doi:10.1021/acs.joc.8b00311

data_4034804
_publ_section_title
;
 Synthesis and Electronic Properties of Length-Defined
 9,10-Anthrylene-Butadiynylene Oligomers.
;
_journal_issue                   10
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              5784
_journal_page_last               5790
_journal_paper_doi               10.1021/acs.joc.8b00311
_journal_volume                  83
_journal_year                    2018
_chemical_formula_moiety         'C96 H114 Si2, C4 H8 O2, C H2 Cl2'
_chemical_formula_sum            'C101 H122 Cl2 O2 Si2'
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_space_group_crystal_system      triclinic
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_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
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;
Rigaku Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0604
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_diffrn_reflns_limit_h_min       -14
_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            41326
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        23.500
_diffrn_reflns_theta_max         23.500
_diffrn_reflns_theta_min         3.036
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93191
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.083
_exptl_crystal_description       Prism
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_exptl_crystal_size_max          0.17
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_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         13509
_refine_ls_number_restraints     175
_refine_ls_restrained_S_all      1.031
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1497P)^2^+7.8732P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2599
_refine_ls_wR_factor_ref         0.3037
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8081
_reflns_number_total             13509
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo8b00311_si_002.cif
_cod_data_source_block           MN1128
_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/current/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               4034804
_shelx_shelxl_version_number     2016/4
_shelx_res_checksum              88448
_shelx_hkl_checksum              13431