Triarylborane-triphenylamine based luminophore for the mitochondria targeted live cell imaging and colorimetric detection of aqueous fluoride
P, Chinna Ayya Swamy; Raveendran, Archana V.; Sivakrishna, Narra; Nandi, Rajendra Prasad; Dalton Transactions  (2022) –; doi:10.1039/D2DT01887J

data_7711315
_publ_section_title
;
 Triarylborane-triphenylamine based luminophore for the mitochondria
 targeted live cell imaging and colorimetric detection of aqueous fluoride
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01887J
_journal_year                    2022
_chemical_formula_moiety         'C56 H54 B N3'
_chemical_formula_sum            'C56 H54 B N3'
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_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-01-02 deposited with the CCDC.	2022-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                76.429(4)
_cell_angle_beta                 77.166(4)
_cell_angle_gamma                76.851(4)
_cell_formula_units_Z            4
_cell_length_a                   13.122(2)
_cell_length_b                   19.080(4)
_cell_length_c                   19.964(4)
_cell_measurement_reflns_used    8414
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.04
_cell_measurement_theta_min      2.96
_cell_volume                     4655.6(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'WinGX v2014.1'
_computing_publication_material  'WinGX v2014.1'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.900
_diffrn_measured_fraction_theta_max 0.900
_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  0.1088
_diffrn_reflns_av_unetI/netI     0.1968
_diffrn_reflns_Laue_measured_fraction_full 0.900
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            56898
_diffrn_reflns_point_group_measured_fraction_full 0.900
_diffrn_reflns_point_group_measured_fraction_max 0.900
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_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.993
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1664
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Chloroform/Pentane'
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.467
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1133
_refine_ls_number_reflns         14778
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.2470
_refine_ls_R_factor_gt           0.1235
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1703P)^2^+3.0894P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3115
_refine_ls_wR_factor_ref         0.3456
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6504
_reflns_number_total             14778
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt01887j2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_secondary' value 'diffmap' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

2025-01-11
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C112 H108 B2 N6'
_cod_original_formula_weight         1559.66
_cod_original_formula_moiety         '2(C56 H54 B1 N3)'
_cod_original_formula_units_Z            2
_cod_database_code               7711315
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              66989
_shelx_fab_checksum              43796