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_7062544
_publ_section_title
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 Synthesis, photophysical properties, bioimaging potential and in vitro
 toxicity studies of naphthalimide imidazole boron complexes
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_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         'C37 H28 B F2 N3 O3, C H Cl3'
_chemical_formula_sum            'C38 H29 B Cl3 F2 N3 O3'
_chemical_formula_weight         730.80
_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                100.768(3)
_cell_angle_beta                 97.117(3)
_cell_angle_gamma                113.238(3)
_cell_formula_units_Z            2
_cell_length_a                   11.5584(4)
_cell_length_b                   12.9493(5)
_cell_length_c                   13.6334(5)
_cell_measurement_reflns_used    15963
_cell_measurement_temperature    277(20)
_cell_measurement_theta_max      75.2610
_cell_measurement_theta_min      3.8420
_cell_volume                     1797.32(13)
_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      277(20)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0685
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23597
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        65.000
_diffrn_reflns_theta_max         65.000
_diffrn_reflns_theta_min         3.382
_exptl_absorpt_coefficient_mu    2.740
_exptl_absorpt_correction_T_max  0.781
_exptl_absorpt_correction_T_min  0.708
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       0.0019(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         6104
_refine_ls_number_restraints     105
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0648
_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^)+(0.1545P)^2^+0.1967P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2024
_refine_ls_wR_factor_ref         0.2099
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5230
_reflns_number_total             6104
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj02622a2.cif
_cod_data_source_block           kvcrnbnimdbf
_cod_depositor_comments
'Adding full bibliography for 7062544--7062546.cif.'
_cod_original_cell_volume        1797.32(12)
_cod_database_code               7062544
_shelx_shelxl_version_number     2019/1
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H15(0.047) H35A(0.067) H35B(0.067) H8(0.066) H30(0.069)
 H10(0.068) H34(0.071) H22(0.077) H24(0.081) H9(0.072) H18(0.085) H28(0.085)
 H36A(0.089) H36B(0.089) H33(0.097) H32(0.099) H31(0.096) H25(0.103) H21(0.109)
 H27(0.111) H26(0.111) H19(0.123) H20(0.137) H37A(0.131) H37B(0.131)
 H38A(0.314) H38B(0.314) H38C(0.314) 1S(0.145) H1(0.097)
 Fixed X: H15(0.282217) H35A(0.141001) H35B(0.038868) H8(-0.050503)
 H30(0.316405) H10(-0.141767) H34(0.559537) H22(0.677652) H24(0.194239) H9(-
 0.170301) H18(0.449635) H28(0.568529) H36A(0.198554) H36B(0.302138)
 H33(0.621629) H32(0.52826) H31(0.376798) H25(0.226169) H21(0.847624)
 H27(0.601084) H26(0.432184) H19(0.620078) H20(0.81883) H37A(0.165733)
 H37B(0.275446) H38A(0.428203) H38B(0.340304) H38C(0.325102) 1S(0.971501)
 H1(0.973573)
 Fixed Y: H15(0.645484) H35A(0.347367) H35B(0.341637) H8(0.854964)
 H30(0.620237) H10(0.622164) H34(0.802755) H22(0.927124) H24(0.996687)
 H9(0.770388) H18(0.899118) H28(1.148916) H36A(0.479668) H36B(0.493771)
 H33(0.651196) H32(0.485865) H31(0.470012) H25(1.154127) H21(0.958188)
 H27(1.300636) H26(1.303791) H19(0.93401) H20(0.958152) H37A(0.285253)
 H37B(0.304834) H38A(0.424384) H38B(0.316964) H38C(0.433471) 1S(0.375594)
 H1(0.384697)
 Fixed Z: H15(0.468905) H35A(0.64742) H35B(0.714389) H8(0.57036) H30(0.223865)
 H10(0.738174) H34(0.495129) H22(0.37118) H24(0.182056) H9(0.68002)
 H18(0.111145) H28(0.320082) H36A(0.850127) H36B(0.783145) H33(0.49436)
 H32(0.361107) H31(0.226837) H25(0.112467) H21(0.289716) H27(0.245761)
 H26(0.142213) H19(0.030898) H20(0.118968) H37A(0.835427) H37B(0.774329)
 H38A(0.914064) H38B(0.94948) H38C(0.975536) 1S(0.079682) H1(0.089074)
;
_shelx_res_checksum              19610
_olex2_submission_special_instructions 'No special instructions were received'