Tuning the optical properties of pyrimidine-thiophene derivatives via molecular engineering
Guo, Wenxiu; Ding, Huanda; Li, Aomei; Zhou, Shiyuan; Wang, Danfeng; Gu, Peiyang; Liu, Jie; Sun, Hua; Liu, Guangfeng; New Journal of Chemistry 49 (2025) 5362–5368; doi:10.1039/D5NJ00472A

data_7063690
_publ_section_title
;
 Tuning the optical properties of pyrimidine-thiophene derivatives via
 molecular engineering
;
_journal_issue                   13
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5362
_journal_page_last               5368
_journal_paper_doi               10.1039/D5NJ00472A
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C48 H30 N4 S2'
_chemical_formula_sum            'C48 H30 N4 S2'
_chemical_formula_weight         726.88
_chemical_name_systematic        SNSCZ
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-03-26
_audit_creation_method
;
Olex2 1.5-ac6-017
(compiled 2024.02.01 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6920)
;
_audit_update_record
;
2024-03-30 deposited with the CCDC.	2025-02-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.9371(17)
_cell_length_b                   8.6570(7)
_cell_length_c                   42.94(2)
_cell_measurement_reflns_used    14109
_cell_measurement_temperature    100.04(10)
_cell_measurement_theta_max      70.2110
_cell_measurement_theta_min      2.5100
_cell_volume                     7040(3)
_computing_cell_refinement       'CrysAlisPro 1.171.43.106a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 43.91a 64-bit (release 29-09-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.106a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac6-017 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-017 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.04(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w   -128.00 -34.00   0.50   13.89    --  -50.80 -34.00 -81.00  188
  2  \w    -39.00  27.00   0.50   13.89    --  -50.80  34.00  76.00  132
  3  \w     34.00 129.00   0.50   13.89    --   51.30  34.00  76.00  190
  4  \w    -39.00  -3.00   0.50   13.89    --  -80.31  34.00  76.00   72
  5  \w   -158.00 -63.00   0.50   13.89    --  -80.31 -34.00 -81.00  190
  6  \w     82.00 176.00   0.50   13.89    --   98.52  34.00  76.00  188
  7  \w     82.00 176.00   0.50   13.89    --   98.52  34.00  76.00  188
  8  \w     93.00 178.00   0.50   13.89    --  109.50  34.00  76.00  170
  9  \w   -121.00 -73.00   0.50   13.89    --  -50.80-125.00  60.00   96
 10  \w     34.00 104.00   0.50   13.89    --   51.30-125.00-180.00  140
 11  \w    -26.00  39.00   0.50   13.89    --   51.30 -34.00 -81.00  130
 12  \w   -147.00 -86.00   0.50   13.89    --  -80.31 -99.00  30.00  122
 13  \w    -42.00  -3.00   0.50   13.89    --  -80.31  37.00 -90.00   78
 14  \w    -42.00  -3.00   0.50   13.89    --  -80.31  37.00-180.00   78
 15  \w     24.00  66.00   0.50   13.89    --   98.52 -57.00 -90.00   84
 16  \w     31.00 106.00   0.50   13.89    --   98.52 -77.00 120.00  150
 17  \w     24.00  66.00   0.50   13.89    --   98.52 -57.00  60.00   84
 18  \w     95.00 169.00   0.50   13.89    --   98.52 125.00 -30.00  148
 19  \w     24.00  66.00   0.50   13.89    --   98.52 -57.00 120.00   84
 20  \w     24.00  66.00   0.50   13.89    --   98.52 -57.00-150.00   84
 21  \w     35.00  66.00   0.50   13.89    --  109.50 -57.00 -30.00   62
 22  \w     95.00 178.00   0.50   13.89    --  109.50 125.00 -60.00  166
 23  \w     35.00  66.00   0.50   13.89    --  109.50 -57.00-120.00   62
 24  \w     35.00  66.00   0.50   13.89    --  109.50 -57.00  60.00   62
 25  \w     35.00  66.00   0.50   13.89    --  109.50 -57.00 -60.00   62
 26  \w     42.00 106.00   0.50   13.89    --  109.50 -77.00-180.00  128
 27  \w     42.00 106.00   0.50   13.89    --  109.50 -77.00   0.00  128
 28  \w   -118.00 -26.00   0.50   13.89    --  -50.80 -77.00  30.00  184
 29  \w   -118.00 -26.00   0.50   13.89    --  -50.80 -77.00 -60.00  184
 30  \w   -118.00 -26.00   0.50   13.89    --  -50.80 -77.00-120.00  184
 31  \w     27.00 119.00   0.50   13.89    --   51.30  77.00 150.00  184
 32  \w     27.00 119.00   0.50   13.89    --   51.30  77.00  90.00  184
 33  \w   -147.00 -56.00   0.50   13.89    --  -80.31 -77.00-150.00  182
 34  \w     74.00 164.00   0.50   13.89    --   98.52  77.00 120.00  180
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 100'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0351650000
_diffrn_orient_matrix_UB_12      -0.1606818000
_diffrn_orient_matrix_UB_13      -0.0018364000
_diffrn_orient_matrix_UB_21      0.0016162000
_diffrn_orient_matrix_UB_22      0.0085755000
_diffrn_orient_matrix_UB_23      -0.0357005000
_diffrn_orient_matrix_UB_31      0.0735814000
_diffrn_orient_matrix_UB_32      -0.0769687000
_diffrn_orient_matrix_UB_33      -0.0000994000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0132
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            10174
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.427
_diffrn_reflns_theta_min         3.112
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.701
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.106a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_description       plate
_exptl_crystal_F_000             3024
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         10174
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0701
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1350P)^2^+4.0993P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2046
_refine_ls_wR_factor_ref         0.2075
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9554
_reflns_number_total             10174
_reflns_threshold_expression     'I > 2\s(I)'
_twin_special_details
;
Component 2 rotated by 179.9964\% 
around [0.01 0.99 0.10] (reciprocal) or [0.00 1.00 0.00] (direct)
;
_cod_data_source_file            d5nj00472a2.cif
_cod_data_source_block           snscz
_cod_depositor_comments
'Adding full bibliography for 7063689--7063691.cif.'
_cod_original_cell_volume        7039(4)
_cod_database_code               7063690
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C48S2N4H30
_shelx_estimated_absorpt_t_max   0.951
_shelx_estimated_absorpt_t_min   0.862
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.456(2)
 0.544(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Shared sites
{N3, C1A}
{C24, N24}
{C26, N26}
{N4, C1B}
4. Uiso/Uaniso restraints and constraints
Uanis(N3) = Uanis(C1A)
Uanis(C24) = Uanis(N24)
Uanis(N3) = Uanis(C24) = Uanis(C1A) = Uanis(N24)
Uanis(C26) = Uanis(N26)
Uanis(N4) = Uanis(C1B)
Uanis(N4) = Uanis(C1B) = Uanis(C26) = Uanis(N26)
5. Others
 Sof(C1A)=Sof(H1A)=Sof(N24)=1-FVAR(1)
 Sof(N3)=Sof(C24)=Sof(H24)=FVAR(1)
 Sof(N26)=Sof(C1B)=Sof(H1B)=1-FVAR(2)
 Sof(N4)=Sof(C26)=Sof(H26)=FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 C26(H26), C24(H24), C18(H18), C14(H14), C33(H33), C15(H15), C21(H21),
 C20(H20), C17(H17), C32(H32), C28(H28), C2(H2), C38(H38), C3(H3), C35(H35),
 C11(H11), C29(H29), C36(H36), C44(H44), C41(H41), C5(H5), C8(H8), C45(H45),
 C47(H47), C10(H10), C40(H40), C4(H4), C9(H9), C39(H39), C46(H46), C1A(H1A),
 C1B(H1B)
;
_shelx_res_checksum              285
_shelx_hkl_checksum              90552
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.828
_oxdiff_exptl_absorpt_empirical_full_min 0.435
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2