Novel A-π-D-A organic dyes for better photovoltaic performance.
Roys, Krupa Elsa; Manju, S. L.; Siddiq, Mohamed; Sambandam, Anandan; RSC advances 14 (2024) 29229–29241; doi:10.1039/d4ra05341a

data_7249438
_publ_section_title
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 Novel A-&#x3c0;-D-A organic dyes for better photovoltaic performance.
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_journal_issue                   40
_journal_name_full               'RSC advances'
_journal_page_first              29229
_journal_page_last               29241
_journal_paper_doi               10.1039/d4ra05341a
_journal_volume                  14
_journal_year                    2024
_chemical_formula_moiety         '0.5(C25 H21 N3 O4 S)'
_chemical_formula_sum            'C25 H21 N3 O4 S'
_chemical_formula_weight         459.529
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     direct
_audit_creation_date             2023-08-23
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
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_audit_update_record
;
2023-08-23 deposited with the CCDC.	2024-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                86.643(3)
_cell_angle_beta                 76.578(2)
_cell_angle_gamma                61.751(2)
_cell_formula_units_Z            4
_cell_length_a                   10.4665(7)
_cell_length_b                   10.8561(8)
_cell_length_c                   16.2199(11)
_cell_measurement_reflns_used    6323
_cell_measurement_temperature    300.00
_cell_measurement_theta_max      19.55
_cell_measurement_theta_min      2.26
_cell_volume                     1576.31(19)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      300.00
_diffrn_measured_fraction_theta_full 0.9905
_diffrn_measured_fraction_theta_max 0.9905
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0660
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_Laue_measured_fraction_full 0.9905
_diffrn_reflns_Laue_measured_fraction_max 0.9905
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            38218
_diffrn_reflns_point_group_measured_fraction_full 0.9905
_diffrn_reflns_point_group_measured_fraction_max 0.9905
_diffrn_reflns_theta_full        25.0590
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         2.27
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.259
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6895
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1237 before and 0.0631 after correction.
The Ratio of minimum to maximum transmission is 0.9253.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.936
_exptl_crystal_description       block
_exptl_crystal_F_000             961.107
_exptl_crystal_size_max          0.234
_exptl_crystal_size_mid          0.179
_exptl_crystal_size_min          0.087
_refine_diff_density_max         0.4097
_refine_diff_density_min         -0.4604
_refine_diff_density_rms         0.0828
_refine_ls_d_res_high            0.8390
_refine_ls_d_res_low             8.9674
_refine_ls_goodness_of_fit_ref   1.2725
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    36
_refine_ls_number_parameters     299
_refine_ls_number_reflns         5531
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.2725
_refine_ls_R_factor_all          0.1416
_refine_ls_R_factor_gt           0.0906
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3076
_refine_ls_wR_factor_ref         0.3750
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -11
_reflns_limit_k_max              12
_reflns_limit_k_min              -12
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                2987
_reflns_number_total             5531
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4ra05341a2.cif
_cod_data_source_block           InT2CY_030723_0m_sx
_cod_original_formula_sum        'C25 N3 O4 S1 H21'
_cod_database_code               7249438
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Others
 Fixed Sof: H4(11.982095)
 Fixed U11: O7(3.752792)
 Fixed U13: O7(10.058409)
 Fixed U22: C19(3.655715)
 Fixed U23: C19(-3.30183)
 Fixed U33: C19(3.468373) O7(33.350857)
 Fixed Uiso: H19a(3.956264) H19b(3.956264) H19c(3.956264)
3.a Secondary CH2 refined with riding coordinates:
 C11(H11a,H11b), C18(H18a,H18b), C1b(H1ba,H1bb), C1e(H1ea,H1eb)
3.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C10(H10), C27(H27), C4(H4), C22(H22), C3(H3), C23(H23), C14(H14)
3.c Tetrahedral OH refined with everything fixed:
 O(H)
3.d Tetrahedral OH refined is dependent atom of rigid group:
 O5(H5)
3.e Idealised Me refined as rotating group:
 C(Ha,Hb,Hc)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'