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_7714941
_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_formula_moiety         'C33 H32 Cl Fe N3 O Ru, C H2 Cl2'
_chemical_formula_sum            'C34 H34 Cl3 Fe N3 O Ru'
_chemical_formula_weight         763.936
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_Int_Tables_number      14
_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                 98.046(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8511(19)
_cell_length_b                   17.342(2)
_cell_length_c                   14.9551(19)
_cell_measurement_reflns_used    9904
_cell_measurement_temperature    273
_cell_measurement_theta_max      26.375
_cell_measurement_theta_min      2.252
_cell_volume                     3300.1(7)
_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 0.9983
_diffrn_measured_fraction_theta_max 0.9952
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_Laue_measured_fraction_full 0.9983
_diffrn_reflns_Laue_measured_fraction_max 0.9952
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25634
_diffrn_reflns_point_group_measured_fraction_full 0.9983
_diffrn_reflns_point_group_measured_fraction_max 0.9952
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.12
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    1.172
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_correction_T_min  0.920
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_description       block
_exptl_crystal_F_000             1550.949
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.6108
_refine_diff_density_min         -0.7505
_refine_diff_density_rms         0.1101
_refine_ls_d_res_high            0.7796
_refine_ls_d_res_low             10.2592
_refine_ls_goodness_of_fit_ref   1.0358
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    61
_refine_ls_number_parameters     391
_refine_ls_number_reflns         7263
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0358
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0424
_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^)+(0.0466P)^2^+1.4743P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1112
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -16
_reflns_limit_k_max              22
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              -10
_reflns_number_gt                5178
_reflns_number_total             7263
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3dt04017h2.cif
_cod_data_source_block           PRBFIZ
_cod_depositor_comments
'Adding full bibliography for 7714940--7714941.cif.'
_cod_original_cell_volume        3300.1(8)
_cod_database_code               7714941
_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 Ternary CH refined with riding coordinates:
 C14(H14)
2.b Secondary CH2 refined with riding coordinates:
 C34(H34a,H34b)
2.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C9(H9), C10(H10), C3(H3), C4(H4), C5(H5), C6(H6),
 C28(H28), C27(H27), C26(H26), C25(H25), C31(H31), C30(H30), C29(H29), C33(H33),
  C32(H32), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23)
2.d Idealised Me refined as rotating group:
 C15(H15a,H15b,H15c), C16(H16a,H16b,H16c), C7(H7a,H7b,H7c)
;
_olex2_submission_special_instructions 'No special instructions were received'