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_7062545
_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 H38 B N3 O3, 2(C H Cl3)'
_chemical_formula_sum            'C51 H40 B Cl6 N3 O3'
_chemical_formula_weight         966.37
_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                84.1410(10)
_cell_angle_beta                 86.9470(10)
_cell_angle_gamma                65.911(2)
_cell_formula_units_Z            2
_cell_length_a                   10.7782(2)
_cell_length_b                   11.7248(2)
_cell_length_c                   20.6634(2)
_cell_measurement_reflns_used    14005
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.0100
_cell_measurement_theta_min      4.1610
_cell_volume                     2371.22(7)
_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      293(2)
_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  0.0536
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32740
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.244
_diffrn_reflns_theta_min         4.146
_exptl_absorpt_coefficient_mu    3.671
_exptl_absorpt_correction_T_max  0.668
_exptl_absorpt_correction_T_min  0.592
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_description       cube
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.566
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         8654
_refine_ls_number_restraints     138
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0609
_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^)+(0.1096P)^2^+0.6924P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1852
_refine_ls_wR_factor_ref         0.1902
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7472
_reflns_number_total             8654
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj02622a2.cif
_cod_data_source_block           kv-crn-bnapmd-imd-bph
_cod_depositor_comments
'Adding full bibliography for 7062544--7062546.cif.'
_cod_database_code               7062545
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_max   0.688
_shelx_estimated_absorpt_t_min   0.591
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H2(0.079) H3(0.105) H4(0.105) H5(0.091) H6(0.072) H11(0.068)
 H12(0.091) H13(0.093) H14(0.087) H15(0.068) H18(0.052) H23(0.077) H24(0.095)
 H25(0.093) H26(0.092) H27(0.075) H29(0.07) H30(0.103) H31(0.123) H32(0.112)
 H33(0.081) H35(0.067) H36(0.081) H37(0.09) H38(0.092) H39(0.073) H43(0.061)
 H44(0.07) H45(0.072) H46A(0.072) H46B(0.072) H47A(0.09) H47B(0.09) H48A(0.095)
 H48B(0.095) H49A(0.158) H49B(0.158) H49C(0.158) H1(0.102) H1(0.224) H1(0.099)
 H1(0.079)
 Fixed X: H2(0.736644) H3(0.908872) H4(1.124154) H5(1.173731) H6(1.004875)
 H11(0.715617) H12(0.839222) H13(0.966273) H14(0.971405) H15(0.853055)
 H18(0.578241) H23(0.859238) H24(0.883806) H25(0.708071) H26(0.513152)
 H27(0.484686) H29(0.371103) H30(0.455806) H31(0.64771) H32(0.751783)
 H33(0.663238) H35(0.201426) H36(-0.005136) H37(-0.026589) H38(0.162864)
 H39(0.370589) H43(0.285853) H44(0.191251) H45(0.173432) H46A(0.411086)
 H46B(0.492226) H47A(0.291877) H47B(0.20567) H48A(0.281114) H48B(0.366743)
 H49A(0.160713) H49B(0.083345) H49C(0.175969) H1(0.093938) H1(0.069488)
 H1(0.451844) H1(0.439493)
 Fixed Y: H2(0.29715) H3(0.156205) H4(0.055405) H5(0.098512) H6(0.240843)
 H11(0.126908) H12(-0.059712) H13(-0.061983) H14(0.121556) H15(0.309064)
 H18(0.293053) H23(0.552554) H24(0.655794) H25(0.733192) H26(0.705246)
 H27(0.604441) H29(0.871564) H30(1.015517) H31(1.016282) H32(0.876955)
 H33(0.737149) H35(0.86624) H36(0.886789) H37(0.720533) H38(0.536785)
 H39(0.516478) H43(0.816607) H44(0.691668) H45(0.855326) H46A(0.248088)
 H46B(0.150856) H47A(0.128367) H47B(0.264222) H48A(0.199659) H48B(0.063791)
 H49A(0.085546) H49B(0.174636) H49C(0.033408) H1(0.442328) H1(0.467733)
 H1(0.007345) H1(0.035923)
 Fixed Z: H2(0.048403) H3(-0.011608) H4(0.028778) H5(0.127645) H6(0.188124)
 H11(0.214979) H12(0.275957) H13(0.361565) H14(0.38851) H15(0.327182)
 H18(0.343216) H23(0.095376) H24(-0.002362) H25(-0.075793) H26(-0.052836)
 H27(0.046331) H29(0.100535) H30(0.058484) H31(0.100642) H32(0.187232)
 H33(0.233218) H35(0.198417) H36(0.162521) H37(0.120832) H38(0.111457)
 H39(0.145952) H43(0.361055) H44(0.536125) H45(0.458944) H46A(0.610172)
 H46B(0.560201) H47A(0.597911) H47B(0.567106) H48A(0.463508) H48B(0.494399)
 H49A(0.450412) H49B(0.504377) H49C(0.523834) H1(0.642609) H1(0.64113)
 H1(0.243079) H1(0.228858)
;
_shelx_res_checksum              8576
_olex2_submission_special_instructions 'No special instructions were received'