Design and synthesis of a DNA intercalative half-sandwich organoruthenium(ii)–chromone complex: cytotoxicity evaluation and topoisomerase Iα inhibition assay
Yousuf, Imtiyaz; Arjmand, Farukh; Tabassum, Sartaj; Ahmad, Musheer; New Journal of Chemistry 43 (2019) 5475–5487; doi:10.1039/C9NJ00042A

data_7058256
_publ_section_title
;
 Design and synthesis of a DNA intercalative half-sandwich
 organoruthenium(ii)--chromone complex: cytotoxicity evaluation and
 topoisomerase I\a inhibition assay
;
_journal_issue                   14
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5475
_journal_page_last               5487
_journal_paper_doi               10.1039/C9NJ00042A
_journal_volume                  43
_journal_year                    2019
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C21 H23 Cl O4 Ru'
_chemical_formula_sum            'C21 H23 Cl O4 Ru'
_chemical_formula_weight         475.93
_chemical_melting_point          193
_chemical_properties_physical
Moisture-sensitive,Oxygen-sensitive,Light-sensitive
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           ' P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_Int_Tables_number      29
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-02-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-02-19 deposited with the CCDC.    2019-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0882(9)
_cell_length_b                   7.9926(6)
_cell_length_c                   19.6067(14)
_cell_measurement_reflns_used    6409
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.17
_cell_measurement_theta_min      2.50
_cell_volume                     1894.3(2)
_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      100.15
_diffrn_measured_fraction_theta_full 0.9973
_diffrn_measured_fraction_theta_max 0.9973
_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  0.0470
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            36128
_diffrn_reflns_theta_full        25.0453
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.23
_exptl_absorpt_coefficient_mu    0.993
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.6687
_exptl_crystal_description       Block
_exptl_crystal_F_000             964.0250
_exptl_crystal_preparation       'Magnetic properties,Luminescent'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DCM-MeOH'
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.6302
_refine_diff_density_min         -0.4650
_refine_diff_density_rms         0.0667
_refine_ls_d_res_high            0.8394
_refine_ls_d_res_low             6.3121
_refine_ls_goodness_of_fit_ref   1.0515
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    38
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3354
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.0515
_refine_ls_R_factor_all          0.0230
_refine_ls_R_factor_gt           0.0218
_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^)+(0.0296P)^2^+1.0220P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0531
_refine_ls_wR_factor_ref         0.0543
_reflns_Friedel_coverage         0.998
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              9
_reflns_limit_k_min              -9
_reflns_limit_l_max              23
_reflns_limit_l_min              -23
_reflns_number_gt                3259
_reflns_number_total             3354
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c9nj00042a2.cif
_cod_data_source_block           1
_cod_database_code               7058256
_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.a Ternary CH refined with riding coordinates:
 C8(H8), C19(H19)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C14(H14), C15(H15), C17(H17),
 C18(H18)
2.c Idealised Me refined as rotating group:
 C11(H11a,H11b,H11c), C12(H12a,H12b,H12c), C20(H20a,H20b,H20c), C21(H21a,H21b,
 H21c)
;
_olex2_submission_special_instructions 'No special instructions were received'