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_7714632
_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_moiety         'C32 H29 Cl N3 Ru, 1(F6 P)'
_chemical_formula_sum            'C32 H29 Cl F6 N3 P Ru'
_chemical_formula_weight         737.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-03-02
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2023-07-17 deposited with the CCDC.	2023-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.3650(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0586(4)
_cell_length_b                   18.9733(7)
_cell_length_c                   13.2679(5)
_cell_measurement_reflns_used    9779
_cell_measurement_temperature    110.00
_cell_measurement_theta_max      70.124
_cell_measurement_theta_min      4.154
_cell_volume                     2940.67(18)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      110.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Venture (PHOTON III)'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            41423
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.166
_diffrn_reflns_theta_min         3.784
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.260
_exptl_absorpt_correction_T_max  0.4684
_exptl_absorpt_correction_T_min  0.2941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0910 before and 0.0580 after correction.
The Ratio of minimum to maximum transmission is 0.6279.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_description       block
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.067
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.032
_refine_diff_density_max         0.848
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         5574
_refine_ls_number_restraints     690
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0223P)^2^+4.5257P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0725
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5520
_reflns_number_total             5574
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03358a2.cif
_cod_data_source_block           rnap
_cod_depositor_comments
'Adding full bibliography for 7714632--7714634.cif.'
_cod_database_code               7714632
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.825
_shelx_estimated_absorpt_t_min   0.679
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P1-F1 \\sim P1A-F3A \\sim P1A-F1A \\sim P1-F2 \\sim P1A-F5A \\sim P1-F3 \\sim
P1A-F2A \\sim P1-F4 \\sim P1A-
 F4A \\sim P1-F5 \\sim P1A-F6A \\sim P1-F6
 with sigma of 0.01
 F1-F2 \\sim F1-F4 \\sim F1-F5 \\sim F1-F6 \\sim F3-F2 \\sim F3-F4 \\sim F3-F5
\\sim F3-F6 \\sim F2-F6 \\sim F2-F5
 \\sim F4-F5 \\sim F4-F6 \\sim F1A-F2A \\sim F1A-F4A \\sim F1A-F5A \\sim
F1A-F6A \\sim F3A-F2A \\sim F3A-F4A ~
 F3A-F5A \\sim F3A-F6A \\sim F2A-F6A \\sim F2A-F5A \\sim F4A-F5A \\sim F4A-F6A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
P1 \\sim F1 \\sim F2 \\sim F3 \\sim F4 \\sim F5 \\sim F6 \\sim P1A \\sim F1A
\\sim F2A \\sim F3A \\sim F4A \\sim F5A \\sim F6A: within 2A with sigma of 0.02
and sigma for terminal atoms of 0.04 within 2A
4. Rigid body (RIGU) restrains
 P1, F1, F2, F3, F4, F5, F6, P1A, F1A, F2A, F3A, F4A, F5A, F6A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Sof(P1A)=Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=1-FVAR(1)
 Sof(P1)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C29(H29)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24),
  C25(H25), C27(H27), C28(H28)
6.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C)
;
_shelx_res_checksum              13362
_olex2_submission_special_instructions 'No special instructions were received'