Unveiling the photophysical and morphological properties of an acidochromic thiophene flanked dipyrrolopyrazine-based chromophore for optoelectronic application
Meti, Puttavva; Gong, Young-Dae; RSC Advances 8 (2018) 2004–; doi:10.1039/C7RA12527E

data_7229937
_publ_section_title
;
 Unveiling the photophysical and morphological properties of an
 acidochromic thiophene flanked dipyrrolopyrazine-based chromophore for
 optoelectronic application
;
_journal_issue                   4
_journal_name_full               'RSC Advances'
_journal_page_first              2004
_journal_paper_doi               10.1039/C7RA12527E
_journal_volume                  8
_journal_year                    2018
_chemical_formula_sum            'C21 H15 F3 N4 S'
_chemical_formula_weight         412.43
_chemical_name_systematic
;
 1,5-dimethyl-2-(thiophen-3-yl)-6-(4-(trifluoromethyl)phenyl)-1,5-dihydrodipyrrolo[3,2-b:3',2'-e]pyrazine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-10-04 deposited with the CCDC.
2017-12-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 115.2030(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.0769(2)
_cell_length_b                   8.80100(10)
_cell_length_c                   15.4166(2)
_cell_measurement_reflns_used    8374
_cell_measurement_temperature    296(1)
_cell_measurement_theta_max      27.30
_cell_measurement_theta_min      2.74
_cell_volume                     1850.92(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(1)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4596
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.220
_exptl_absorpt_correction_T_max  0.9913
_exptl_absorpt_correction_T_min  0.9212
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.296
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.554
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4596
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.554
_refine_ls_R_factor_all          0.1359
_refine_ls_R_factor_gt           0.1120
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3494
_refine_ls_wR_factor_ref         0.3831
_reflns_number_gt                3283
_reflns_number_total             4596
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ra12527e2.cif
_cod_data_source_block           20170818_0m
_cod_depositor_comments
;
 Correcting the _chemical_name_systematic data item value.

 Antanas Vaitkus,
 2018-08-28

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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.

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7229937