Luminescent hexagonal microtubes prepared through water-induced self-assembly of a polymorphic organoboron compound: formation mechanism and waveguide behaviour.
Gaikwad, Pradip A.; Samadder, Prodipta; Som, Shubham; Chopra, Deepak; Neelakandan, Prakash P.; Srivastava, Aasheesh; Nanoscale 15 (2023) 14380–14387; doi:10.1039/d3nr02903d

data_1569655
_publ_section_title
;
 Luminescent hexagonal microtubes prepared through water-induced
 self-assembly of a polymorphic organoboron compound: formation mechanism
 and waveguide behaviour.
;
_journal_issue                   35
_journal_name_full               Nanoscale
_journal_page_first              14380
_journal_page_last               14387
_journal_paper_doi               10.1039/d3nr02903d
_journal_volume                  15
_journal_year                    2023
_chemical_formula_moiety         'C41 H29 N5 O2'
_chemical_formula_sum            'C41 H29 N5 O2'
_chemical_formula_weight         623.72
_chemical_name_systematic        'NHAC (Control)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_audit_creation_date             2021-02-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-01-20 deposited with the CCDC.	2023-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.997(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4143(7)
_cell_length_b                   19.3563(9)
_cell_length_c                   13.0636(6)
_cell_measurement_reflns_used    3124
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.65
_cell_volume                     3045.9(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9928
_diffrn_measured_fraction_theta_max 0.9928
_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  0.0689
_diffrn_reflns_av_unetI/netI     0.0704
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            32075
_diffrn_reflns_theta_full        29.6660
_diffrn_reflns_theta_max         29.67
_diffrn_reflns_theta_min         1.69
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dull yellowish green'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.3600
_exptl_crystal_description       needle
_exptl_crystal_F_000             1304.5424
_exptl_crystal_size_max          1
_exptl_crystal_size_mid          0.8
_exptl_crystal_size_min          0.6
_refine_diff_density_max         0.4954
_refine_diff_density_min         -0.4566
_refine_diff_density_rms         0.0908
_refine_ls_d_res_high            0.7180
_refine_ls_d_res_low             12.0457
_refine_ls_goodness_of_fit_ref   1.0086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    56
_refine_ls_number_parameters     439
_refine_ls_number_reflns         8555
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0086
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0485P)^2^+0.6214P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1134
_refine_ls_wR_factor_ref         0.1304
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              -17
_reflns_limit_k_max              26
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                5677
_reflns_number_total             8555
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3nr02903d2.cif
_cod_data_source_block           F
_cod_depositor_comments
'Adding full bibliography for 1569655--1569657.cif.'
_cod_database_code               1569655
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N3(H29), N2(H28), C36(H23), C37(H24), C31(H20), C11(H7), C16(H10), C39(H25),
 C40(H26), C41(H27), C34(H21), C35(H22), C29(H19), C28(H18), C27(H17), C26(H16),
  C2(H2), C1(H1), C22(H15), C21(H14), C20(H13), C19(H12), C17(H11), C9(H6),
 C8(H5), C7(H4), C6(H3)
;
_olex2_submission_special_instructions 'No special instructions were received'