Evaluation of cytotoxic potential of structurally well-characterized RNA targeted ionic non-steroidal anti-inflammatory (NSAID) Cu(ii) & Zn(ii) DACH–mefenamato drug conjugates against human cancer cell lines
Khan, Huzaifa Yasir; Tabassum, Sartaj; Arjmand, Farukh; RSC Advances 10 (2020) 166–178; doi:10.1039/C9RA07464C

data_7239668
_publ_section_title
;
 Evaluation of cytotoxic potential of structurally well-characterized RNA
 targeted ionic non-steroidal anti-inflammatory (NSAID) Cu(ii) &amp;
 Zn(ii) DACH--mefenamato drug conjugates against human cancer cell lines
;
_journal_issue                   1
_journal_name_full               'RSC Advances'
_journal_page_first              166
_journal_page_last               178
_journal_paper_doi               10.1039/C9RA07464C
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C12 H24 Cu N4, 2(C15 H14 N O2), 3(H2 O)'
_chemical_formula_sum            'C42 H58 Cu N6 O7'
_chemical_formula_weight         822.51
_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'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-05-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-05-16 deposited with the CCDC.	2019-12-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.996(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.6603(4)
_cell_length_b                   30.6640(17)
_cell_length_c                   17.5010(11)
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.17
_cell_measurement_theta_min      2.50
_cell_volume                     4110.3(4)
_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  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.9990
_diffrn_measured_fraction_theta_max 0.9990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            65619
_diffrn_reflns_theta_full        24.9987
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    0.588
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0888 before and 0.0552 after correction.
The Ratio of minimum to maximum transmission is 0.9488.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.3291
_exptl_crystal_description       block
_exptl_crystal_F_000             1750.0896
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.8641
_refine_diff_density_min         -0.9270
_refine_diff_density_rms         0.1143
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             8.7492
_refine_ls_goodness_of_fit_ref   1.0594
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    95
_refine_ls_number_parameters     518
_refine_ls_number_reflns         7222
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0594
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0653
_refine_ls_shift/su_max          0.0234
_refine_ls_shift/su_mean         0.0007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0261P)^2^+22.6845P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1411
_refine_ls_wR_factor_ref         0.1493
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              36
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                6372
_reflns_number_total             7222
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c9ra07464c2.cif
_cod_data_source_block           24aprc
_cod_depositor_comments          'Adding full bibliography for 7239668.cif.'
_cod_database_code               7239668
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O1w(H1wa,H1wb), O2w(H2wa,H2wb), O3w(H3wa,H3wb)
2.b Ternary CH refined with riding coordinates:
 C12(H12), C7(H7)
2.c Secondary CH2 refined with riding coordinates:
 N3(H3a,H3b), N1(H1a,H1b), N2(H2a,H2b), C11(H11a,H11b), C8(H8a,H8b), C9(H9a,
 H9b), C5(H5a,H5b), C10(H10a,H10b), C2(H2c,H2d), N4(H4a,H4b)
2.d Aromatic/amide H refined with riding coordinates:
 N5(H5), N6(H6), C15(H15), C30(H30), C21(H21), C37(H37), C18(H18), C16(H16),
 C22(H22), C31(H31), C36(H36), C33(H33), C23(H23), C38(H38), C32(H32), C17(H17),
  C3(H3), C4(H4)
2.e Idealised Me refined as rotating group:
 C41(H41a,H41b,H41c), C26(H26a,H26b,H26c), C42(H42a,H42b,H42c), C27(H27a,H27b,
 H27c)
;
_olex2_submission_special_instructions 'No special instructions were received'