Engineered solid-state aggregates in brickwork stacks of n-type organic semiconductors: a way to achieve high electron mobility.
Giri, Indrajit; Chhetri, Shant; John P, Jesslyn; Mondal, Madalasa; Dey, Arka Bikash; Vijayaraghavan, Ratheesh K.; Chemical science 15 (2024) 9630–9640; doi:10.1039/d4sc02339k

data_1571736
_publ_section_title
;
 Engineered solid-state aggregates in brickwork stacks of n-type organic
 semiconductors: a way to achieve high electron mobility.
;
_journal_issue                   25
_journal_name_full               'Chemical science'
_journal_page_first              9630
_journal_page_last               9640
_journal_paper_doi               10.1039/d4sc02339k
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C30 H38 N2 O4'
_chemical_formula_sum            'C30 H38 N2 O4'
_chemical_formula_weight         490.62
_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             2024-04-07
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-04-09 deposited with the CCDC.	2024-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                93.50(5)
_cell_angle_beta                 92.90(4)
_cell_angle_gamma                93.65(5)
_cell_formula_units_Z            1
_cell_length_a                   5.088(8)
_cell_length_b                   7.898(12)
_cell_length_c                   17.03(2)
_cell_measurement_reflns_used    952
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.282
_cell_measurement_theta_min      5.178
_cell_volume                     680.7(17)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type
'Bruker D8 QUEST''Four-circle Kappa diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_av_unetI/netI     0.1144
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_number            952
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        18.141
_diffrn_reflns_theta_max         18.141
_diffrn_reflns_theta_min         2.589
_exptl_absorpt_coefficient_mu    0.079
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_description       Plate
_exptl_crystal_F_000             264
_exptl_crystal_size_max          0.134
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.034
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.668
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         952
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.668
_refine_ls_R_factor_all          0.2081
_refine_ls_R_factor_gt           0.1776
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3906
_refine_ls_wR_factor_ref         0.4118
_reflns_Friedel_coverage         0.000
_reflns_number_gt                775
_reflns_number_total             952
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc02339k2.cif
_cod_data_source_block           scxrd_b
_cod_depositor_comments
'Adding full bibliography for 1571735--1571737.cif.'
_cod_original_cell_volume        680.8(17)
_cod_database_code               1571736
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H007(0.062) H009(0.093) H00B(0.072) H00A(0.124) H00C(0.124)
 H00D(0.085) H00E(0.085) H00F(0.14) H00G(0.14) H00H(0.177) H00I(0.177)
 H00J(0.27) H00K(0.27) H00L(0.326) H00M(0.326) H00N(0.326) H00O(0.379)
 H00P(0.379) H00Q(0.379)
 Fixed X: H007(-0.009302) H009(0.702237) H00B(0.08343) H00A(0.337266)
 H00C(0.527442) H00D(0.155865) H00E(0.352237) H00F(0.693577) H00G(0.883212)
 H00H(0.311862) H00I(0.603988) H00J(0.500237) H00K(0.682152) H00L(0.548674)
 H00M(0.774144) H00N(0.48733) H00O(0.984968) H00P(0.77407) H00Q(0.969782)
 Fixed Y: H007(-0.120007) H009(0.507278) H00B(-0.343645) H00A(0.35679)
 H00C(0.256408) H00D(0.468204) H00E(0.589309) H00F(0.470647) H00G(0.368204)
 H00H(0.685388) H00I(0.679092) H00J(0.220808) H00K(0.116526) H00L(0.8063)
 H00M(0.857039) H00N(0.926953) H00O(0.121687) H00P(0.185582) H00Q(0.320643)
 Fixed Z: H007(0.115121) H009(0.241378) H00B(0.027705) H00A(0.336725)
 H00C(0.282025) H00D(0.208455) H00E(0.163267) H00F(0.412989) H00G(0.358325)
 H00H(0.31776) H00I(0.355604) H00J(0.449497) H00K(0.393445) H00L(0.205523)
 H00M(0.273313) H00N(0.280382) H00O(0.480511) H00P(0.540336) H00Q(0.502401)
;
_shelx_res_checksum              81571
_olex2_submission_special_instructions 'No special instructions were received'