Synthesis, photophysical properties, bioimaging potential and in vitro toxicity studies of naphthalimide imidazole boron complexes
Chinta, Ramu V. Ranga Naidu; Sulava, Sushree; Aradhyula, Basava Punna Rao; Jandhyam, Harithalakshmi; Alone, Debasmita Pankaj; Venkatasubbaiah, Krishnan; New Journal of Chemistry 47 (2023) 14508–14514; doi:10.1039/D3NJ02622A

data_7062546
_publ_section_title
;
 Synthesis, photophysical properties, bioimaging potential and in vitro
 toxicity studies of naphthalimide imidazole boron complexes
;
_journal_issue                   30
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14508
_journal_page_last               14514
_journal_paper_doi               10.1039/D3NJ02622A
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C49 H28 B F10 N3 O3, 2(C H Cl3)'
_chemical_formula_sum            'C51 H30 B Cl6 F10 N3 O3'
_chemical_formula_weight         1146.29
_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
_audit_creation_date             2023-06-23
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-06-26 deposited with the CCDC.	2023-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                84.284(2)
_cell_angle_beta                 86.457(2)
_cell_angle_gamma                63.952(3)
_cell_formula_units_Z            2
_cell_length_a                   10.8114(3)
_cell_length_b                   12.1669(3)
_cell_length_c                   20.5830(4)
_cell_measurement_reflns_used    18892
_cell_measurement_temperature    130(20)
_cell_measurement_theta_max      76.1560
_cell_measurement_theta_min      3.9930
_cell_volume                     2419.91(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      130(20)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.2132
_diffrn_reflns_av_unetI/netI     0.1190
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29208
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        66.987
_diffrn_reflns_theta_max         66.987
_diffrn_reflns_theta_min         4.057
_exptl_absorpt_coefficient_mu    4.008
_exptl_absorpt_correction_T_max  0.643
_exptl_absorpt_correction_T_min  0.590
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_description       block
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.344
_refine_diff_density_min         -0.881
_refine_diff_density_rms         0.215
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.519
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     705
_refine_ls_number_reflns         8585
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.518
_refine_ls_R_factor_all          0.1653
_refine_ls_R_factor_gt           0.1420
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3507
_refine_ls_wR_factor_ref         0.3699
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7011
_reflns_number_total             8632
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj02622a2.cif
_cod_data_source_block           kvcrnbpf
_cod_depositor_comments
'Adding full bibliography for 7062544--7062546.cif.'
_cod_database_code               7062546
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_max   1.00000
_shelx_estimated_absorpt_t_min   0.09302
_olex2_refinement_description
;
1. Restrained distances
2. Uiso/Uaniso restraints and constraints
: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
All non-hydrogen atoms have similar U: within 1A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 1A
3. Rigid body (RIGU) restrains
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Same fragment restrains
5. Others
 Sof(C1)=Sof(H1)=Sof(Cl1)=Sof(Cl2)=Sof(Cl3)=1-FVAR(1)
 Sof(Cl1)=Sof(Cl2)=Sof(Cl3)=Sof(C1)=Sof(H1)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C1(H1), C1(H1), C1(H1)
6.b Secondary CH2 refined with riding coordinates:
 C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C18(H18), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27),
  C43(H43), C44(H44), C45(H45)
6.d Idealised Me refined as rotating group:
 C49(H49A,H49B,H49C)
;
_shelx_res_checksum              18905
_olex2_submission_special_instructions 'No special instructions were received'