Investigating the Photosensitivity of Koneramines for Cell Imaging and Therapeutic Applications
Ghosh, Suchismita; Akhir, Abdul; Saxena, Deepanshi; Singh, Sneha; Sri, Sivakumar; Chopra, Sidharth; Angamuthu, Raja; Dalton Transactions  (2022) –; doi:10.1039/D2DT02834D

data_7711355
_publ_section_title
;
 Investigating the Photosensitivity of Koneramines for Cell Imaging and
 Therapeutic Applications
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02834D
_journal_year                    2022
_chemical_formula_moiety         'C29 H26 Cd Cl2 N4, C H2 Cl2'
_chemical_formula_sum            'C30 H28 Cd Cl4 N4'
_chemical_formula_weight         698.76
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2022-06-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-08-23 deposited with the CCDC.	2022-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                113.459(2)
_cell_angle_beta                 94.795(2)
_cell_angle_gamma                93.261(2)
_cell_formula_units_Z            2
_cell_length_a                   11.1251(8)
_cell_length_b                   11.3839(9)
_cell_length_c                   13.3920(10)
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.34
_cell_volume                     1542.9(2)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0402
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24451
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.302
_diffrn_reflns_theta_min         2.629
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.080
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6352
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1233 before and 0.0538 after correction. The Ratio of minimum to maximum transmission is 0.8518. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'clear yellowish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.986
_refine_diff_density_min         -0.966
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         7648
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0388P)^2^+1.4766P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0895
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6639
_reflns_number_total             7648
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt02834d2.cif
_cod_data_source_block           18febc_1_0m_Cd_LAn_Cl2
_cod_database_code               7711355
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_max   0.782
_shelx_estimated_absorpt_t_min   0.767
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6a,H6b), C13(H13a,H13b), C14(H14a,H14b), C15(H15a,H15b), C014(H01a,H01b)
2.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C4(H4), C10(H10), C21(H21), C11(H11), C20(H20), C28(H28), C8(H8),
 C18(H18), C23(H23), C1(H1), C27(H27), C26(H26), C2(H2), C25(H25), C3(H3),
 C9(H9)
;
_shelx_res_checksum              44812
_shelx_hkl_checksum              41155
_shelx_fab_checksum              79954
_olex2_submission_original_sample_id 18febc
_olex2_submission_special_instructions 'No special instructions were received'