Arene Ruthenium (II) Complexes with Chalcone, Aminoantipyrine and Aminopyrimidine Based Ligands: Synthesis, Structure and Preliminary Evaluation of Anti-leukemia Activity
Pitchaimani, J.; Raja, MR Charan; Srinivasan, Sujatha; Kar Mahapatra, Santanu; Moon, Dohyun; Anthony, Savarimuthu Philip; Madhu, Vedichi; RSC Adv.  (2016) –; doi:10.1039/C6RA18504E

data_7226577
_publ_section_title
;
 Arene Ruthenium (II) Complexes with Chalcone, Aminoantipyrine and
 Aminopyrimidine Based Ligands: Synthesis, Structure and Preliminary
 Evaluation of Anti-leukemia Activity
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA18504E
_journal_year                    2016
_chemical_formula_moiety         'C19 H22 Cl N4 Ru, B F4'
_chemical_formula_sum            'C19 H22 B Cl F4 N4 Ru'
_chemical_formula_weight         529.73
_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_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-04-28 deposited with the CCDC.
2016-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                94.36(3)
_cell_angle_beta                 96.55(3)
_cell_angle_gamma                112.79(3)
_cell_formula_units_Z            2
_cell_length_a                   9.3290(19)
_cell_length_b                   10.369(2)
_cell_length_c                   11.557(2)
_cell_measurement_reflns_used    34119
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.679
_cell_measurement_theta_min      0.349
_cell_volume                     1015.1(4)
_computing_cell_refinement       '<i>HKL3000sm</i>(Otwinowski & Minor, 1997)'
_computing_data_collection
'<i>PAL BL2D-SMDC Program</i>(Shin et. al, 2016)'
_computing_data_reduction        '<i>HKL3000sm</i>(Otwinowski & Minor, 1997)'
_computing_molecular_graphics    '<i>DIAMOND 4</i>(Putz & Brandenburg, 2014)'
_computing_publication_material  '<i>enCifer 1.5.1</i>'
_computing_structure_refinement  '<i>SHELXL-2014/7</i> (Sheldrick, 2015)'
_computing_structure_solution    '<i>SHELXT-2014/5</i> (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.610
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.944
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10328
_diffrn_reflns_point_group_measured_fraction_full 0.944
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        21.469
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.844
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.632
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_correction_T_min  0.885
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'<i>HKL3000sm Scalepack(Otwinowski & Minor, 1997)</i>'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_description       block
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.225
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.159
_refine_diff_density_max         0.646
_refine_diff_density_min         -2.064
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         5254
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0336
_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^)+(0.0661P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.0916
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4574
_reflns_number_total             5254
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra18504e2.cif
_cod_data_source_block           SPA123
_cod_original_cell_volume        1015.0(4)
_cod_database_code               7226577
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.871
_shelx_estimated_absorpt_t_max   0.906
_shelx_res_checksum              61800