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_7063691
_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 H34 N4 S2'
_chemical_formula_sum            'C48 H34 N4 S2'
_chemical_formula_weight         730.91
_chemical_name_systematic        SNSTPA
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                86.111(3)
_cell_angle_beta                 73.614(4)
_cell_angle_gamma                77.125(4)
_cell_formula_units_Z            2
_cell_length_a                   9.9480(5)
_cell_length_b                   11.6335(5)
_cell_length_c                   16.4530(6)
_cell_measurement_reflns_used    11253
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      31.2900
_cell_measurement_theta_min      2.5150
_cell_volume                     1780.81(14)
_computing_cell_refinement       'CrysAlisPro 1.171.42.95a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.95a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.95a (Rigaku OD, 2023)'
_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      100.00(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 1.000
_diffrn_measured_fraction_theta_max 0.808
_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     24.00  49.00   0.50   24.34    --    5.89-143.00 145.00   50
  2  \w     14.00  39.00   0.50   24.34    --    5.89-127.00 -44.00   50
  3  \w    -20.00  31.00   0.50   24.34    --   -5.73 -99.00 -90.00  102
  4  \w    -24.00  68.00   0.50   24.34    --   -5.73  57.00 150.00  184
  5  \w    -84.00  11.00   0.50   24.34    --   -5.73 -37.00   0.00  190
  6  \w     18.00  43.00   0.50   24.34    --    5.89 -99.00 -30.00   50
  7  \w    -19.00   7.00   0.50   24.34    --    5.89 -99.00 -30.00   52
  8  \w     -4.00  42.00   0.50   24.34    --    5.89 -99.00 -90.00   92
;
_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      0.0172419000
_diffrn_orient_matrix_UB_12      -0.0062779000
_diffrn_orient_matrix_UB_13      -0.0445651000
_diffrn_orient_matrix_UB_21      0.0051833000
_diffrn_orient_matrix_UB_22      -0.0617237000
_diffrn_orient_matrix_UB_23      0.0051150000
_diffrn_orient_matrix_UB_31      -0.0738998000
_diffrn_orient_matrix_UB_32      0.0079042000
_diffrn_orient_matrix_UB_33      0.0026573000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.808
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25831
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.808
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.577
_diffrn_reflns_theta_min         2.184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.193
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.95a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_description       block
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         9642
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0577P)^2^+0.4808P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1196
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7196
_reflns_number_total             9642
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj00472a2.cif
_cod_data_source_block           SNSTPA
_cod_depositor_comments
'Adding full bibliography for 7063689--7063691.cif.'
_cod_original_cell_volume        1780.82(15)
_cod_database_code               7063691
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C40N4S2H50
_shelx_estimated_absorpt_t_max   0.944
_shelx_estimated_absorpt_t_min   0.877
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Shared sites
{N3, C1A}
{C30, N30}
{C26, N26}
{N7, C7}
3. Uiso/Uaniso restraints and constraints
Uanis(N3) = Uanis(C1A)
Uanis(C30) = Uanis(N30)
Uanis(C26) = Uanis(N26)
Uanis(N7) = Uanis(C7)
4. Others
 Sof(C1A)=Sof(H1A)=Sof(N30)=1-FVAR(1)
 Sof(C30)=Sof(H30)=Sof(N3)=FVAR(1)
 Sof(N26)=Sof(C7)=Sof(H7)=1-FVAR(2)
 Sof(C26)=Sof(H26)=Sof(N7)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C37(H37), C2(H2), C38(H38), C19(H19), C54(H54), C3(H3), C40(H40), C53(H53),
 C51(H51), C50(H50), C18(H18), C17(H17), C6(H6), C26(H26), C34(H34), C48(H48),
 C15(H15), C52(H52), C5(H5), C22(H22), C33(H33), C16(H16), C41(H41), C23(H23),
 C30(H30), C13(H13), C46(H46), C9(H9), C44(H44), C47(H47), C12(H12), C10(H10),
 C11(H11), C45(H45), C1A(H1A), C7(H7)
;
_shelx_res_checksum              92672
_shelx_hkl_checksum              83646
_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 1.140
_oxdiff_exptl_absorpt_empirical_full_min 0.875