Encapsulation of a Ru(η6-p-cymene) complex of the antibacterial drug trimethoprim into a polydiacetylene-phospholipid assembly to enhance its in vitro anticancer and antibacterial activities
Gopalakrishnan, Durairaj; Sumithaa, Chezhiyan; Kumar, Arumugam Madan; Bhuvanesh, Nattamai S. P.; Ghorai, Suvankar; Das, Priyadip; Ganeshpandian, Mani; New Journal of Chemistry 44 (2020) 20047–20059; doi:10.1039/D0NJ03664A

data_7060082
_publ_section_title
;
 Encapsulation of a Ru(\h6-p-cymene) complex of the antibacterial drug
 trimethoprim into a polydiacetylene-phospholipid assembly to enhance its
 in vitro anticancer and antibacterial activities
;
_journal_issue                   46
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              20047
_journal_page_last               20059
_journal_paper_doi               10.1039/D0NJ03664A
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C24 H32 Cl2 N4 O3 Ru'
_chemical_formula_sum            'C24 H32 Cl2 N4 O3 Ru'
_chemical_formula_weight         596.50
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2017-08-17
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_audit_update_record
;
2020-05-18 deposited with the CCDC.	2020-09-24 downloaded from the CCDC.
;
_cell_angle_alpha                67.587(3)
_cell_angle_beta                 70.606(3)
_cell_angle_gamma                77.965(3)
_cell_formula_units_Z            4
_cell_length_a                   12.2293(10)
_cell_length_b                   15.4509(13)
_cell_length_c                   15.9391(13)
_cell_measurement_reflns_used    9313
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.593
_cell_measurement_theta_min      2.382
_cell_volume                     2614.6(4)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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      100.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_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  0.0340
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            104658
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.593
_diffrn_reflns_theta_min         2.578
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.836
_exptl_absorpt_correction_T_max  0.4305
_exptl_absorpt_correction_T_min  0.3867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1059 before and 0.0669 after correction. The Ratio of minimum to maximum transmission is 0.8983. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.217
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.114
_refine_diff_density_max         0.946
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     628
_refine_ls_number_reflns         12026
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0310
_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^)+(0.0176P)^2^+4.7341P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0639
_refine_ls_wR_factor_ref         0.0684
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10430
_reflns_number_total             12026
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj03664a2.cif
_cod_data_source_block           gp1
_cod_depositor_comments          'Adding full bibliography for 7060082.cif.'
_cod_database_code               7060082
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.911
_shelx_estimated_absorpt_t_min   0.839
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Rotating group:
 N3(H3A,H3B), N3B(H3BA,H3BB), N4B(H4BA,H4BB)
2.b Ternary CH refined with riding coordinates:
 C21(H21), C21B(H21B)
2.c Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C5B(H5BA,H5BB)
2.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C7(H7), C11(H11), C16(H16), C17(H17), C19(H19), C20(H20), C1B(H1B),
 C7B(H7B), C11B(H11B), C16B(H16B), C17B(H17B), C19B(H19B), C20B(H20B)
2.e X=CH2 refined with riding coordinates:
 N4(H4A,H4B)
2.f Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C12B(H12D,H12E,H12F),
 C13B(H13D,H13E,H13F), C14B(H14D,H14E,H14F), C22B(H22D,H22E,H22F), C23B(H23D,
 H23E,H23F), C24B(H24D,H24E,H24F)
;
_shelx_res_checksum              99194
_olex2_submission_special_instructions 'No special instructions were received'