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_1569657
_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         'C29 H21 B N2 O'
_chemical_formula_sum            'C29 H21 B N2 O'
_chemical_formula_weight         424.29
_chemical_name_systematic        HNBI-B
_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     direct
_audit_creation_date             2022-09-22
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-06-15 deposited with the CCDC.	2023-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                73.0630(10)
_cell_angle_beta                 74.3870(10)
_cell_angle_gamma                88.9400(10)
_cell_formula_units_Z            4
_cell_length_a                   11.7055(2)
_cell_length_b                   11.9927(2)
_cell_length_c                   16.2739(3)
_cell_measurement_reflns_used    7195
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.10
_cell_measurement_theta_min      2.43
_cell_volume                     2100.35(7)
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            42650
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.574
_diffrn_reflns_theta_min         1.361
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_description       Plate-shaped
_exptl_crystal_F_000             888
_exptl_crystal_preparation
'Obtained by slow evaporation of CHCl3 in hexane environment.'
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         11699
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0554
_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^)+(0.0634P)^2^+0.2030P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1288
_refine_ls_wR_factor_ref         0.1416
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8328
_reflns_number_total             11699
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nr02903d2.cif
_cod_data_source_block           hnbi-b_chcl3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'DIRECT METHOD' was
changed to 'direct'.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1569655--1569657.cif.
;
_cod_original_cell_volume        2100.36(7)
_cod_database_code               1569657
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.953
_shelx_estimated_absorpt_t_min   0.923
_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:
 N2(H2), N4(H4), C21(H21), C20(H20), C19(H19), C15(H15), C14(H14), C13(H13),
 C27(H27), C26(H26), C25(H25), C10(H10), C11(H11), C12(H12), C2(H2B), C3(H3),
 C4(H4B), C5(H5), C22(H22), C23(H23), C29(H29), C28(H28), C13A(H13A),
 C12A(H12A), C11A(H11A), C10A(H10A), C25A(H25A), C26A(H26A), C27A(H27A),
 C21A(H21A), C20A(H20A), C19A(H19A), C14A(H14A), C15A(H15A), C5A(H5A), C4A(H4A),
  C3A(H3A), C2A(H2A), C29A(H29A), C28A(H28A), C23A(H23A), C22A(H22A)
;
_shelx_res_checksum              35129
_olex2_submission_special_instructions 'No special instructions were received'