Cytotoxic evaluation and DNA interaction of RuII-bipy complexes containing coumarin-based ligands
Saraiva Vilas Boas de Almeida, Patrícia Saraiva Vilas Boas; de Arruda, Henrique Jefferson; Sousa, Gleyton Silva; Vitório, Felipe; França, José; Ferreira, Larissa; Guedes, Guilherme P.; Silva, Heveline; Kümmerle, Arthur Eugen; Neves, Amanda Porto; Dalton Transactions  (2021) –; doi:10.1039/D1DT01567B

data_7708290
_publ_section_title
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 Cytotoxic evaluation and DNA interaction of RuII-bipy complexes
 containing coumarin-based ligands
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_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT01567B
_journal_year                    2021
_chemical_formula_moiety         'C38 H36 N5 O5 Ru, F6 P'
_chemical_formula_sum            'C38 H36 F6 N5 O5 P Ru'
_chemical_formula_weight         888.76
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     difmap
_audit_creation_date             2020-03-26
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2021-04-12 deposited with the CCDC.	2021-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.5490(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.3360(12)
_cell_length_b                   10.5670(3)
_cell_length_c                   26.8770(9)
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      26.21
_cell_measurement_theta_min      2.32
_cell_volume                     7535.6(5)
_computing_cell_refinement       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service vV6.2.6'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'Mercury 4.3.1 (Macrae et al., 2020)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      298.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8-Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            41132
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.323
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.539
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0779 before and 0.0546 after correction.
The Ratio of minimum to maximum transmission is 0.9125.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_description       block
_exptl_crystal_F_000             3616
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Ethanol'
_exptl_crystal_size_max          0.244
_exptl_crystal_size_mid          0.228
_exptl_crystal_size_min          0.072
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       0.00021(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         6651
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0360
_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^)+(0.0312P)^2^+14.2536P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0839
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5341
_reflns_number_total             6651
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01567b2.cif
_cod_data_source_block           mo_p2bce2_patricia_0m_a
_cod_database_code               7708290
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.962
_shelx_estimated_absorpt_t_min   0.880
_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
2.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C17(H17A,H17B), C15(H15A,H15B)
2.b Aromatic/amide H refined with riding coordinates:
 C32(H32), C31(H31), C30(H30), C29(H29), C35(H35), C36(H36), C37(H37),
 C38(H38), C25(H25), C26(H26), C27(H27), C28(H28), C22(H22), C21(H21), C20(H20),
  C19(H19), C11(H11), C4(H4), C5(H5), C6(H6), C8(H8)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C18(H18A,H18B,H18C), C16(H16A,H16B,H16C)
;
_shelx_res_checksum              74756
_shelx_hkl_checksum              18782
_olex2_submission_special_instructions 'No special instructions were received'
_publcif_funding_html
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