Design of an anticancer organoruthenium complex as the guest and polydiacetylene-coated fluorogenic nanocarrier as the host: engineering nanocarrier using ene-yne conjugation for sustained guest release, enhanced anticancer activity and reduced <i>in vivo</i> toxicity.
Sumithaa, Chezhiyan; Gajda-Morszewski, Przemyslaw; Ishaniya, Wickneswaran; Khamrang, Themmila; Velusamy, Marappan; Bhuvanesh, Nattamai; Brindell, Malgorzata; Mazuryk, Olga; Ganeshpandian, Mani; Dalton transactions (Cambridge, England : 2003) 53 (2024) 966–985; doi:10.1039/d3dt03358a

data_7714633
_publ_section_title
;
 Design of an anticancer organoruthenium complex as the guest and
 polydiacetylene-coated fluorogenic nanocarrier as the host: engineering
 nanocarrier using ene-yne conjugation for sustained guest release,
 enhanced anticancer activity and reduced <i>in vivo</i> toxicity.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              966
_journal_page_last               985
_journal_paper_doi               10.1039/d3dt03358a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C36 H30 B Cl F4 N3 Ru'
_chemical_formula_weight         727.96
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2023-07-17 deposited with the CCDC.	2023-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4427(7)
_cell_length_b                   16.5209(13)
_cell_length_c                   20.9580(16)
_cell_measurement_reflns_used    6039
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.368
_cell_measurement_theta_min      3.166
_cell_volume                     3269.5(4)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  EOS,Gemini
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_unetI/netI     0.0962
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            8704
_diffrn_reflns_point_group_measured_fraction_full 0.906
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_min         3.166
_exptl_absorpt_coefficient_mu    0.614
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_description       cube
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          0.041
_exptl_crystal_size_mid          0.038
_exptl_crystal_size_min          0.031
_refine_diff_density_max         1.437
_refine_diff_density_min         -1.288
_refine_diff_density_rms         0.114
_refine_ls_abs_structure_details
;
 Flack x determined using 1459 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.09(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6039
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0691
_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^)+(0.0838P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1565
_refine_ls_wR_factor_ref         0.1706
_reflns_Friedel_coverage         0.621
_reflns_Friedel_fraction_full    0.797
_reflns_Friedel_fraction_max     0.789
_reflns_number_gt                4782
_reflns_number_total             6039
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03358a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7714632--7714634.cif.'
_cod_database_code               7714633
_shelxl_version_number           2013-4
_shelx_res_checksum              7217