Ingredients to TICT Formation in Donor Substituted Hemithioindigo.
Wiedbrauk, Sandra; Maerz, Benjamin; Samoylova, Elena; Mayer, Peter; Zinth, Wolfgang; Dube, Henry; The journal of physical chemistry letters 8 (2017) 1585–1592; doi:10.1021/acs.jpclett.7b00371

data_8000238
_publ_section_title
;
 Ingredients to TICT Formation in Donor Substituted Hemithioindigo.
;
_journal_issue                   7
_journal_name_full               'The journal of physical chemistry letters'
_journal_page_first              1585
_journal_page_last               1592
_journal_paper_doi               10.1021/acs.jpclett.7b00371
_journal_volume                  8
_journal_year                    2017
_chemical_formula_moiety         'C18 H16 O S'
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_atom_sites_solution_hydrogens   geom
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_audit_update_record             28-Dec-16
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_cell_length_a                   13.5107(4)
_cell_length_b                   8.4433(2)
_cell_length_c                   13.5676(4)
_cell_measurement_reflns_used    9591
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      27.4994
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_cell_volume                     1460.64(7)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
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_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.4074
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_diffrn_measurement_device       'fixed-chi three-circle diffractometer'
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_diffrn_measurement_method       'mix of phi and omega scans'
_diffrn_radiation_monochromator  'focusing mirrors'
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_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
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_diffrn_reflns_limit_l_max       15
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_diffrn_reflns_number            23832
_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.182
_diffrn_source                   'rotating anode (TXS)'
_diffrn_source_current           50
_diffrn_source_power             2.5
_diffrn_source_type              'Bruker TXS'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.214
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.100
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_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
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_refine_ls_number_parameters     184
_refine_ls_number_reflns         3344
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0404
_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^)+(0.0382P)^2^+1.1207P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.1070
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2623
_reflns_number_total             3344
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jz7b00371_si_001.cif
_cod_data_source_block           uv754
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 

 Adding full bibliography for 8000237--8000240.cif.
;
_cod_database_code               8000238
_shelx_estimated_absorpt_t_min   0.979
_shelx_estimated_absorpt_t_max   0.981
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