Charge transfer states in triazole linked donor-acceptor materials: strong effects of chemical modifications and solvation
Kautny, Paul; Glöcklhofer, Florian; Kader, Thomas; Mewes, Jan-Michael; Stoeger, Berthold; Fröhlich, Johannes; Lumpi, Daniel; Plasser, Felix; Phys. Chem. Chem. Phys.  (2017) –; doi:10.1039/C7CP01664F

data_7228553
_publ_section_title
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 Charge transfer states in triazole linked donor-acceptor materials:
 strong effects of chemical modifications and solvation
;
_journal_name_full               'Phys. Chem. Chem. Phys.'
_journal_paper_doi               10.1039/C7CP01664F
_journal_year                    2017
_chemical_formula_sum            'C24 H22 N4 S'
_chemical_formula_weight         398.5
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'Jana2006 Version : 11/07/2014'
_audit_update_record
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2017-03-08 deposited with the CCDC.
2017-06-26 downloaded from the CCDC.
;
_cell_angle_alpha                89.2148(13)
_cell_angle_beta                 84.7426(12)
_cell_angle_gamma                86.5008(12)
_cell_formula_units_Z            2
_cell_length_a                   8.1093(2)
_cell_length_b                   9.6000(3)
_cell_length_c                   13.0873(4)
_cell_measurement_reflns_used    9935
_cell_measurement_temperature    100
_cell_measurement_theta_max      36.4
_cell_measurement_theta_min      2.7
_cell_volume                     1012.63(5)
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_measurement_method       '\w- and \f-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            36829
_diffrn_reflns_theta_full        36.5
_diffrn_reflns_theta_max         36.5
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.178
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.73
_exptl_crystal_size_mid          0.54
_exptl_crystal_size_min          0.44
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_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_ref   2.53
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    88
_refine_ls_number_parameters     262
_refine_ls_number_reflns         9847
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0566
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_refine_ls_shift/su_max          0.0203
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_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0571
_refine_ls_wR_factor_ref         0.0580
_reflns_number_gt                7581
_reflns_number_total             9847
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c7cp01664f2.cif
_cod_data_source_block           z_capped
_cod_depositor_comments
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The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 
;
_cod_original_formula_sum        'C24 H22 N4 S1'
_cod_database_code               7228553