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_7717896
_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         'C46 H53 B2 N9 O3'
_chemical_formula_sum            'C46 H53 B2 N9 O3'
_chemical_formula_weight         801.59
_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     direct
_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             2019-09-25T16:21:38-00:00
_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                90.406(4)
_cell_angle_beta                 108.715(3)
_cell_angle_gamma                90.449(3)
_cell_formula_units_Z            4
_cell_length_a                   13.9824(9)
_cell_length_b                   19.1267(12)
_cell_length_c                   20.5066(13)
_cell_measurement_reflns_used    9173
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.16
_cell_measurement_theta_min      2.36
_cell_measurement_wavelength     0.71073
_cell_volume                     5193.8(6)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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      -0.041539
_diffrn_orient_matrix_UB_12      0.042003
_diffrn_orient_matrix_UB_13      0.001251
_diffrn_orient_matrix_UB_21      0.031003
_diffrn_orient_matrix_UB_22      0.002681
_diffrn_orient_matrix_UB_23      0.051207
_diffrn_orient_matrix_UB_31      0.054917
_diffrn_orient_matrix_UB_32      0.031025
_diffrn_orient_matrix_UB_33      -0.005239
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            36644
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.487
_diffrn_source                   'sealed x-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.025
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.688
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     1096
_refine_ls_number_reflns         18339
_refine_ls_number_restraints     115
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0682
_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^)+(0.1237P)^2^+1.0589P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.187
_refine_ls_wR_factor_ref         0.2119
_reflns_Friedel_coverage         0
_reflns_number_gt                12046
_reflns_number_total             18339
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03217a2.cif
_cod_data_source_block           shelx_CCDC3
_cod_depositor_comments
'Adding full bibliography for 7717892--7717896.cif.'
_cod_database_code               7717896
_shelx_estimated_absorpt_t_min   0.981
_shelx_estimated_absorpt_t_max   0.993
_shelx_fab_checksum              43498
_shelx_res_checksum              74189