New Tailored RNA-Targeted Organometallic Drug Candidates against Huh7 (Liver) and Du145 (Prostate) Cancer Cell Lines
Khan, Huzaifa Yasir; Maurya, Santosh K.; Siddique, Hifzur R.; Yousuf, Shariq; Arjmand, Farukh; ACS Omega 5 (2020) 15218–15228; doi:10.1021/acsomega.0c01206

data_4517783
_publ_section_title
;
 New Tailored RNA-Targeted Organometallic Drug Candidates against Huh7
 (Liver) and Du145 (Prostate) Cancer Cell Lines
;
_journal_issue                   25
_journal_name_full               'ACS Omega'
_journal_page_first              15218
_journal_page_last               15228
_journal_paper_doi               10.1021/acsomega.0c01206
_journal_volume                  5
_journal_year                    2020
_chemical_formula_moiety         'C23 H23 N O3 Sn'
_chemical_formula_sum            'C23 H23 N O3 Sn'
_chemical_formula_weight         480.15
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-04-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                75.0200(6)
_cell_angle_beta                 86.4000(8)
_cell_angle_gamma                65.9940(10)
_cell_formula_units_Z            2
_cell_length_a                   8.6269(2)
_cell_length_b                   9.0681(2)
_cell_length_c                   14.8527(3)
_cell_measurement_reflns_used    9965
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.91
_cell_measurement_theta_min      3.11
_cell_volume                     1024.16(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 0.9986
_diffrn_measured_fraction_theta_max 0.9986
_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  0.0401
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16422
_diffrn_reflns_theta_full        25.0476
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.54
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.271
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1029 before and 0.0509 after correction.
The Ratio of minimum to maximum transmission is 0.9020.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.5569
_exptl_crystal_description       block
_exptl_crystal_F_000             482.9481
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.5155
_refine_diff_density_min         -0.5640
_refine_diff_density_rms         0.0982
_refine_ls_d_res_high            0.8394
_refine_ls_d_res_low             8.0088
_refine_ls_goodness_of_fit_ref   1.0529
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    42
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3623
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0529
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0235
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0105P)^2^+1.2561P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0486
_refine_ls_wR_factor_ref         0.0504
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              10
_reflns_limit_k_min              -10
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                3393
_reflns_number_total             3623
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            ao0c01206_si_002.cif
_cod_data_source_block           hsn_0m
_cod_depositor_comments
;Adding full bibliography for 4517783.cif.

 Adding full bibliography for 4517783.cif.
;
_cod_database_code               4517783
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
3.a Secondary CH2 refined with riding coordinates:
 C9(H9a,H9b), C11(H11a,H11b)
3.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C16(H16), C15(H15), C14(H14), C13(H13), C19(H19), C20(H20),
 C21(H21), C22(H22), C23(H23), C5(H5), C4(H4), C3(H3a), C2(H2), C7(H7)
3.c Idealised Me refined as rotating group:
 C10(H10a,H10b,H10c)
3.d Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_olex2_submission_special_instructions 'No special instructions were received'