Tetra-coordinated organoboron complexes with triaminoguanidine-salicylidene based ligands: aggregation induced enhanced emission and mechanoresponsive features.
Tharmalingam, Balamurugan; Kishore Kumar, Rajendran; Anitha, Ottoor; Kaminsky, Werner; Malecki, Jan Grzegorz; Murugesapandian, Balasubramanian; Dalton transactions (Cambridge, England : 2003) 54 (2025) 3897–3910; doi:10.1039/d4dt03217a

data_7717895
_publ_section_title
;
 Tetra-coordinated organoboron complexes with
 triaminoguanidine-salicylidene based ligands: aggregation induced
 enhanced emission and mechanoresponsive features.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3897
_journal_page_last               3910
_journal_paper_doi               10.1039/d4dt03217a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C52 H71 B N6 O3, 1.5(C2 H3 N)'
_chemical_formula_sum            'C55 H75.5 B N7.5 O3'
_chemical_formula_weight         900.53
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2019-09-09T12:41:00-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2020-04-14 deposited with the CCDC.	2025-01-24 downloaded from the CCDC.
;
_cell_angle_alpha                93.878(4)
_cell_angle_beta                 113.614(4)
_cell_angle_gamma                90.966(5)
_cell_formula_units_Z            2
_cell_length_a                   14.3032(13)
_cell_length_b                   14.3886(14)
_cell_length_c                   14.4404(14)
_cell_measurement_reflns_used    3195
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.42
_cell_measurement_theta_min      2.6
_cell_measurement_wavelength     0.71073
_cell_volume                     2713.7(5)
_computing_cell_refinement       'SAINT V8.34A integration software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '\f or \w oscillation scans'
_diffrn_orient_matrix_UB_11      -0.01958
_diffrn_orient_matrix_UB_12      -0.013298
_diffrn_orient_matrix_UB_13      -0.07445
_diffrn_orient_matrix_UB_21      0.046079
_diffrn_orient_matrix_UB_22      0.053459
_diffrn_orient_matrix_UB_23      0.001003
_diffrn_orient_matrix_UB_31      0.057699
_diffrn_orient_matrix_UB_32      -0.042766
_diffrn_orient_matrix_UB_33      0.014364
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_unetI/netI     0.1137
_diffrn_reflns_Laue_measured_fraction_full 0.943
_diffrn_reflns_Laue_measured_fraction_max 0.929
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15200
_diffrn_reflns_point_group_measured_fraction_full 0.943
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         26.455
_diffrn_reflns_theta_min         1.42
_diffrn_source                   'sealed x-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.102
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             974
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     672
_refine_ls_number_reflns         10400
_refine_ls_number_restraints     105
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1448
_refine_ls_R_factor_gt           0.0704
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0921P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1644
_refine_ls_wR_factor_ref         0.201
_reflns_Friedel_coverage         0
_reflns_number_gt                5490
_reflns_number_total             10400
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03217a2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7717892--7717896.cif.'
_cod_original_cell_volume        2713.6(5)
_cod_original_formula_sum        'C55 H75.50 B N7.50 O3'
_cod_database_code               7717895
_shelx_estimated_absorpt_t_min   0.97
_shelx_estimated_absorpt_t_max   0.988
_shelx_res_checksum              74568