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_7228555
_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
_chemical_name_systematic        ' ?'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           'Jana2006 Version : 26/11/2015'
_audit_update_record
;
2017-03-08 deposited with the CCDC.
2017-06-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.837(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.8317(18)
_cell_length_b                   9.8784(9)
_cell_length_c                   20.8194(17)
_cell_measurement_reflns_used    9891
_cell_measurement_temperature    100
_cell_measurement_theta_max      33.3
_cell_measurement_theta_min      2.3
_cell_volume                     4121.7(6)
_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  0.0381
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            53546
_diffrn_reflns_theta_full        35.12
_diffrn_reflns_theta_max         35.12
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.175
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'translucent colourless'
_exptl_crystal_density_diffrn    1.2845
_exptl_crystal_description       block
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.51
_exptl_crystal_size_min          0.35
_refine_diff_density_max         1.21
_refine_diff_density_min         -1.11
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.90
_refine_ls_goodness_of_fit_ref   2.48
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    140
_refine_ls_number_parameters     276
_refine_ls_number_reflns         9031
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0676
_refine_ls_shift/su_max          0.0498
_refine_ls_shift/su_mean         0.0019
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0004F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.0952
_reflns_number_gt                6205
_reflns_number_total             9031
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c7cp01664f2.cif
_cod_data_source_block           e_capped
_cod_depositor_comments
;
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               7228555