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_7226576
_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         'C21 H27 Cl2 N3 O Ru'
_chemical_formula_sum            'C21 H27 Cl2 N3 O Ru'
_chemical_formula_weight         509.42
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                90
_cell_angle_beta                 97.18(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.175(2)
_cell_length_b                   11.563(2)
_cell_length_c                   30.760(6)
_cell_measurement_reflns_used    116183
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.679
_cell_measurement_theta_min      0.349
_cell_volume                     4296.4(14)
_computing_cell_refinement       '<i>HKL3000sm</i>(Otwinowski & Minor, 1997)'
_computing_data_collection
'<i>PAL ADSC Quantum-210 ADX Program</i>(Arvai & Nielsen, 1983)'
_computing_data_reduction        '<i>HKL3000sm</i>(Otwinowski & Minor, 1997)'
_computing_molecular_graphics    '<i>DIAMOND</i>(Putz, Brandenburg, 2007)'
_computing_publication_material  '<i>enCIFer 1.5.1</i>'
_computing_structure_refinement  '<i>SHELXL-2014/7</i>(Sheldrick, 2015b)'
_computing_structure_solution    '<i>SHELXT-2014/5</i>(Sheldrick, 2015a)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.956
_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  0.0424
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            20239
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        21.469
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.093
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.657
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_correction_T_min  0.835
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'<i>HKL3000sm Scalepack(Otwinowski & Minor, 1997)</i>'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_description       plate
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.312
_exptl_crystal_size_mid          0.305
_exptl_crystal_size_min          0.125
_refine_diff_density_max         1.295
_refine_diff_density_min         -2.106
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         5736
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0424P)^2^+13.9501P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0875
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5326
_reflns_number_total             5736
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra18504e2.cif
_cod_data_source_block           SPA62
_cod_original_cell_volume        4296.4(15)
_cod_database_code               7226576
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.821
_shelx_estimated_absorpt_t_max   0.922
_shelx_res_checksum              45700