Preparation of new organo-ruthenium(II) complexes and their nucleic acid/albumin binding efficiency and <i>in vitro</i> cytotoxicity studies.
Sindhu, M.; Kalaivani, P.; Prabusankar, G.; Sivasamy, R.; Prabhakaran, R.; Dalton transactions (Cambridge, England : 2003) 53 (2024) 3075–3096; doi:10.1039/d3dt04017h

data_7714940
_publ_section_title
;
 Preparation of new organo-ruthenium(II) complexes and their nucleic
 acid/albumin binding efficiency and <i>in vitro</i> cytotoxicity studies.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3075
_journal_page_last               3096
_journal_paper_doi               10.1039/d3dt04017h
_journal_volume                  53
_journal_year                    2024
_chemical_absolute_configuration unk
_chemical_formula_moiety         '1(C18 H17 Fe N3 O), 0.25[C2H3N]'
_chemical_formula_sum            'C18.5 H17.75 Fe N3.25 O'
_chemical_formula_weight         357.464
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_Int_Tables_number      5
_audit_creation_date             2023-12-16
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2023.12.04 svn.r209d9fb2 for OlexSys, GUI svn.r6697)
;
_audit_update_record
;
2023-12-23 deposited with the CCDC.	2024-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 134.968(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.890(5)
_cell_length_b                   6.9726(10)
_cell_length_c                   21.830(3)
_cell_measurement_reflns_used    8390
_cell_measurement_temperature    273
_cell_measurement_theta_max      26.953
_cell_measurement_theta_min      2.944
_cell_volume                     3326.5(9)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      273.00
_diffrn_measured_fraction_theta_full 0.9988
_diffrn_measured_fraction_theta_max 0.9965
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_Laue_measured_fraction_full 0.9988
_diffrn_reflns_Laue_measured_fraction_max 0.9965
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            33466
_diffrn_reflns_point_group_measured_fraction_full 0.9985
_diffrn_reflns_point_group_measured_fraction_max 0.9931
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.19
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    0.916
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.916
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_description       block
_exptl_crystal_F_000             1487.747
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.3107
_refine_diff_density_min         -0.2915
_refine_diff_density_rms         0.0646
_refine_ls_abs_structure_details
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   0.022(10)
_refine_ls_d_res_high            0.7777
_refine_ls_d_res_low             7.7225
_refine_ls_goodness_of_fit_ref   1.0203
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    85
_refine_ls_number_parameters     446
_refine_ls_number_reflns         7335
_refine_ls_number_restraints     71
_refine_ls_restrained_S_all      1.0115
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          -0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0280P)^2^+0.6129P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0776
_reflns_Friedel_coverage         0.989
_reflns_limit_h_max              39
_reflns_limit_h_min              -39
_reflns_limit_k_max              8
_reflns_limit_k_min              -8
_reflns_limit_l_max              28
_reflns_limit_l_min              -27
_reflns_number_gt                5464
_reflns_number_total             7335
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3dt04017h2.cif
_cod_data_source_block           mo_AFIZ_3_0ma_a
_cod_depositor_comments
'Adding full bibliography for 7714940--7714941.cif.'
_cod_original_cell_volume        3326.6(10)
_cod_original_sg_symbol_Hall     ' C 2y'
_cod_original_formula_sum        'C18.5 H17.75 Fe1 N3.25 O1'
_cod_database_code               7714940
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C21a \\sim C19a \\sim C23a \\sim C20a \\sim C22a: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
C3a \\sim C4a \\sim C5a \\sim C1a \\sim C2a: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
3. Rigid body (RIGU) restrains
 C4, C5, C3, C1, C2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C22, C19, C23, C20, C21
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C4a)=Sof(H4a)=Sof(C5a)=Sof(H5aa)=Sof(C1a)=Sof(H1a)=Sof(C2a)=Sof(H2aa)=
 Sof(C3a)=Sof(H3a)=Sof(C19a)=Sof(H19a)=Sof(C23a)=Sof(H23a)=Sof(C22a)=Sof(H22a)=
 Sof(C21a)=Sof(H21a)=Sof(C20a)=Sof(H20a)=Sof(H4a)=Sof(H3a)=Sof(H2aa)=Sof(H1a)=
 Sof(H5a)=Sof(H19a)=Sof(H20a)=Sof(H21a)=Sof(H22a)=Sof(H23a)=1-FVAR(1)
 Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5a)=Sof(C1)=Sof(H1)=Sof(C2)=Sof(H2a)=Sof(C3)=
 Sof(H3)=Sof(C19)=Sof(H19)=Sof(C23)=Sof(H23)=Sof(C22)=Sof(H22)=Sof(C21)=
 Sof(H21)=Sof(C20)=Sof(H20)=Sof(H4)=Sof(H3)=Sof(H2a)=Sof(H1)=Sof(H5)=Sof(H19)=
 Sof(H20)=Sof(H21)=Sof(H22)=Sof(H23)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C10(H10), C9(H9), C15(H15), C16(H16), C17(H17), C18(H18), C7(H7),
 C28(H28), C24(H24), C25(H25), C26(H26), C33(H33), C34(H34), C35(H35), C36(H36),
  C4(H4), C3(H3), C2(H2a), C1(H1), C5(H5), C19(H19), C20(H20), C21(H21),
 C22(H22), C23(H23), C4a(H4a), C3a(H3a), C2a(H2aa), C1a(H1a), C5a(H5a),
 C19a(H19a), C20a(H20a), C21a(H21a), C22a(H22a), C23a(H23a)
5.b Fitted pentagon refined as free rotating group:
 C23a(C19a,C20a,C21a,C22a), C4a(C5a,C1a,C2a,C3a)
5.c Idealised Me refined as rotating group:
 C12(H12a,H12b,H12c), C30(H30a,H30b,H30c)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 58 electrons were 
found in a volume of 252\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 0.25[C2H3N] per Formula Unit 
which account for 44 electrons per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'