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_7714634
_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         'C38 H31 Cl N3 Ru, F6 P'
_chemical_formula_sum            'C38 H31 Cl F6 N3 P Ru'
_chemical_formula_weight         811.15
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-12-02
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-07-17 deposited with the CCDC.	2023-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.9090(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.7869(4)
_cell_length_b                   20.9827(6)
_cell_length_c                   26.1382(9)
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      27.375
_cell_measurement_theta_min      2.490
_cell_volume                     7003.9(4)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'APEX 3 (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Quest (PHOTON III)'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0797
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            84159
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.810
_diffrn_source                   'Bruker QUEST Mo-IuS'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_T_max  0.7302
_exptl_absorpt_correction_T_min  0.6470
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1246 before and 0.0727 after correction.
The Ratio of minimum to maximum transmission is 0.8861.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_description       block
_exptl_crystal_F_000             3280
_exptl_crystal_size_max          0.105
_exptl_crystal_size_mid          0.051
_exptl_crystal_size_min          0.042
_refine_diff_density_max         0.947
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1022
_refine_ls_number_reflns         12313
_refine_ls_number_restraints     744
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0295P)^2^+15.0278P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0999
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10229
_reflns_number_total             12313
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03358a2.cif
_cod_data_source_block           rupyr
_cod_depositor_comments
'Adding full bibliography for 7714632--7714634.cif.'
_cod_database_code               7714634
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.974
_shelx_estimated_absorpt_t_min   0.936
_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
 P8C-F9C \\sim P8D-F9D
 with sigma of 0.02
 F10C-F11C \\sim F10D-F11D
 with sigma of 0.04
 P8C-F10C \\sim P8D-F10D
 with sigma of 0.02
 F11C-F14C \\sim F11D-F14D
 with sigma of 0.04
 P8C-F11C \\sim P8D-F11D
 with sigma of 0.02
 P8C-F12C \\sim P8D-F12D
 with sigma of 0.02
 P8C-F13C \\sim P8D-F13D
 with sigma of 0.02
 P8C-F14C \\sim P8D-F14D
 with sigma of 0.02
 F12C-F14C \\sim F12D-F14D
 with sigma of 0.04
 F10C-F13C \\sim F10D-F13D
 with sigma of 0.04
 F11C-F12C \\sim F11D-F12D
 with sigma of 0.04
 F10C-F12C \\sim F10D-F12D
 with sigma of 0.04
 F10C-F14C \\sim F10D-F14D
 with sigma of 0.04
 F11C-F13C \\sim F11D-F13D
 with sigma of 0.04
 F12C-F13C \\sim F12D-F13D
 with sigma of 0.04
 F9C-F10C \\sim F9D-F10D
 with sigma of 0.04
 F9C-F11C \\sim F9D-F11D
 with sigma of 0.04
 F13C-F14C \\sim F13D-F14D
 with sigma of 0.04
 F9C-F12C \\sim F9D-F12D
 with sigma of 0.04
 F9C-F13C \\sim F9D-F13D
 with sigma of 0.04
 F9C-F14C \\sim F9D-F14D
 with sigma of 0.04
 P1C-F5C \\sim P1D-F5D
 with sigma of 0.02
 P1C-F6C \\sim P1D-F6D
 with sigma of 0.02
 F3C-F5C \\sim F3D-F5D
 with sigma of 0.04
 P1C-F2C \\sim P1D-F2D
 with sigma of 0.02
 F3C-F7C \\sim F3D-F7D
 with sigma of 0.04
 F4C-F6C \\sim F4D-F6D
 with sigma of 0.04
 F5C-F6C \\sim F5D-F6D
 with sigma of 0.04
 F6C-F7C \\sim F6D-F7D
 with sigma of 0.04
 P1C-F4C \\sim P1D-F4D
 with sigma of 0.02
 F3C-F6C \\sim F3D-F6D
 with sigma of 0.04
 F4C-F5C \\sim F4D-F5D
 with sigma of 0.04
 F4C-F7C \\sim F4D-F7D
 with sigma of 0.04
 P1C-F3C \\sim P1D-F3D
 with sigma of 0.02
 F5C-F7C \\sim F5D-F7D
 with sigma of 0.04
 F2C-F5C \\sim F2D-F5D
 with sigma of 0.04
 F2C-F6C \\sim F2D-F6D
 with sigma of 0.04
 F2C-F7C \\sim F2D-F7D
 with sigma of 0.04
 F3C-F4C \\sim F3D-F4D
 with sigma of 0.04
 P1C-F7C \\sim P1D-F7D
 with sigma of 0.02
 F2C-F3C \\sim F2D-F3D
 with sigma of 0.04
 F2C-F4C \\sim F2D-F4D
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
P1C \\sim F2C \\sim F3C \\sim F4C \\sim F5C \\sim F6C \\sim F7C \\sim P8C \\sim
F9C \\sim F10C \\sim F11C \\sim F12C \\sim F13C \\sim F14C \\sim P1D \\sim F2D
\\sim F3D \\sim F4D \\sim F5D \\sim F6D \\sim F7D \\sim P8D \\sim F9D \\sim
F10D \\sim F11D \\sim F12D \\sim F13D \\sim F14D: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
Uanis(P8D) = Uanis(P8C)
Uanis(P1D) = Uanis(P1C)
4. Rigid body (RIGU) restrains
 P1C, F2C, F3C, F4C, F5C, F6C, F7C, P8C, F9C, F10C, F11C, F12C, F13C, F14C,
 P1D, F2D, F3D, F4D, F5D, F6D, F7D, P8D, F9D, F10D, F11D, F12D, F13D, F14D
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Sof(P1D)=Sof(F2D)=Sof(F3D)=Sof(F4D)=Sof(F5D)=Sof(F6D)=Sof(F7D)=Sof(P8D)=
 Sof(F9D)=Sof(F10D)=Sof(F11D)=Sof(F12D)=Sof(F13D)=Sof(F14D)=1-FVAR(1)
 Sof(P1C)=Sof(F2C)=Sof(F3C)=Sof(F4C)=Sof(F5C)=Sof(F6C)=Sof(F7C)=Sof(P8C)=
 Sof(F9C)=Sof(F10C)=Sof(F11C)=Sof(F12C)=Sof(F13C)=Sof(F14C)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C35(H35), C35B(H35B)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C19(H19), C20(H20), C23(H23), C24(H24), C25(H25), C27(H27),
  C28(H28), C30(H30), C31(H31), C33(H33), C34(H34), C3B(H3B), C4B(H4B),
 C5B(H5B), C6B(H6B), C9B(H9B), C10B(H10B), C11B(H11B), C12B(H12B), C14B(H14B),
 C15B(H15B), C19B(H19B), C20B(H20B), C23B(H23B), C24B(H24B), C25B(H25B),
 C27B(H27B), C28B(H28B), C30B(H30B), C31B(H31B), C33B(H33B), C34B(H34B)
6.c Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C36B(H36D,H36E,
 H36F), C37B(H37D,H37E,H37F), C38B(H38D,H38E,H38F)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 216 electrons were 
found in a volume of 624\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
0.5[C3H7NO], 0.9[H2O] per Formula Unit 
which account for 232 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              34481
_shelx_fab_checksum              97157
_olex2_submission_original_sample_id GPB_221130_Q_RuPyr
_olex2_submission_special_instructions 'No special instructions were received'