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_7228554
_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           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           'Jana2006 Version : 07/04/2015'
_audit_update_record
;
2017-03-08 deposited with the CCDC.
2017-06-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.403(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8456(7)
_cell_length_b                   23.4528(18)
_cell_length_c                   10.1090(8)
_cell_measurement_reflns_used    9934
_cell_measurement_temperature    100
_cell_measurement_theta_max      62.5
_cell_measurement_theta_min      2.3
_cell_volume                     2031.2(3)
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_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  0.0231
_diffrn_reflns_av_unetI/netI     0.02
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            25096
_diffrn_reflns_theta_full        32.61
_diffrn_reflns_theta_max         32.61
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    0.177
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'translucent colourless'
_exptl_crystal_density_diffrn    1.3032
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.64
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.95
_refine_ls_goodness_of_fit_ref   2.77
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    88
_refine_ls_number_parameters     262
_refine_ls_number_reflns         7412
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.0191
_refine_ls_shift/su_mean         0.0013
_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          0.0536
_refine_ls_wR_factor_ref         0.0543
_reflns_number_gt                6390
_reflns_number_total             7412
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c7cp01664f2.cif
_cod_data_source_block           1_5_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_sg_symbol_Hall     '-P 2yabc'
_cod_original_formula_sum        'C24 H22 N4 S1'
_cod_database_code               7228554