Unveiling the topology of partially disordered micro-crystalline nitro-perylenediimide with X-aggregate stacking: an integrated approach.
Mathew, Renny; Mazumder, Aniruddha; Kumar, Praveen; Matula, Julie; Mohamed, Sharmarke; Brazda, Petr; Hariharan, Mahesh; Thomas, Brijith; Chemical science 15 (2024) 490–499; doi:10.1039/d3sc05514k

data_1570368
_publ_section_title
;
 Unveiling the topology of partially disordered micro-crystalline
 nitro-perylenediimide with X-aggregate stacking: an integrated approach.
;
_journal_issue                   2
_journal_name_full               'Chemical science'
_journal_page_first              490
_journal_page_last               499
_journal_paper_doi               10.1039/d3sc05514k
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C34 H29 N3 O6'
_chemical_formula_weight         575.6
_chemical_name_common            NO2-PDI
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_update_record
;
2023-11-09 deposited with the CCDC.	2023-11-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   36.1(6)
_cell_length_b                   19.23(7)
_cell_length_c                   7.97(5)
_cell_measurement_reflns_used    26380
_cell_measurement_temperature    100
_cell_measurement_theta_max      1.00
_cell_measurement_theta_min      0.05
_cell_volume                     5533(10)
_computing_cell_refinement
;
PETS2 (Palatinus, L., et al. Acta Crystallogr. B 2019)
;
_computing_data_collection
;
;
_computing_data_reduction
;
PETS2 (Palatinus, L., et al. Acta Crystallogr. B 2019).
;
_computing_structure_refinement
;
Jana2006 (Petricek et al., 2014). Dynamical refinement (Palatinus, L. et al.
 2015).
;
_computing_structure_solution
;
Superflip (Palatinus et al., 2007).
;
_diffrn_ambient_temperature      100
_diffrn_detector
;
ASI Cheetah Medipix3 direct detection camera
;
_diffrn_detector_area_resol_mean 512.512
_diffrn_measured_fraction_theta_full 0.6
_diffrn_measured_fraction_theta_max 0.59
_diffrn_measurement_device       TEM
_diffrn_measurement_device_type  'Tecnai G2 20'
_diffrn_measurement_method
;
3D ED
;
_diffrn_measurement_specimen_support
;
Cu grid with carbon foil
;
_diffrn_radiation_probe          electron
_diffrn_radiation_source         LaB6
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.0251
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            18923
_diffrn_reflns_reduction_process 'data integration with PETS2'
_diffrn_reflns_theta_full        0.71
_diffrn_reflns_theta_max         0.72
_diffrn_reflns_theta_min         0.07
_diffrn_source                   'electron microscope'
_diffrn_source_voltage           200
_exptl_absorpt_coefficient_mu    0
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_description
;
platelet shape, dimensions are average from three crystals
;
_exptl_crystal_F_000             953.424
_exptl_crystal_size_max          0.0070
_exptl_crystal_size_mid          0.0046
_exptl_crystal_size_min          0.0002
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    0.0000
_refine_ls_goodness_of_fit_ref   3.9855
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_constraints    264
_refine_ls_number_parameters     304
_refine_ls_number_reflns         15577
_refine_ls_number_restraints     219
_refine_ls_R_factor_all          0.3278
_refine_ls_R_factor_gt           0.2230
_refine_ls_shift/su_max          0.2112
_refine_ls_shift/su_mean         0.0325
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo)+(0.01P)^2^+0.0000P] where P=(Fo+2Fc)/3'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.2168
_refine_ls_wR_factor_ref         0.2289
_reflns_number_gt                4293
_reflns_number_total             15577
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            d3sc05514k2.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 1570368.cif.'
_cod_original_cell_volume        5532.8
_cod_original_sg_symbol_Hall     '-P -2xab;-2ybc;-2zac'
_cod_database_code               1570368