Synthesis, Structures, and DNA and Protein Binding of Ruthenium(II)-p-Cymene Complexes of Substituted Pyridylimidazo[1,5-a]pyridine: Enhanced Cytotoxicity of Complexes of Ligands Appended with Carbazole Moiety
Khamrang, Themmila; Kartikeyan, Radhakrishnan; Velusamy, Marappan; Rajendiran, Venugopal; R, Dhivya; Perumalsamy, Balaji; M. A., Akbarsha; Palaniandavar, Mallayan; RSC Adv.  (2016) –; doi:10.1039/C6RA23663D

data_7227224
_publ_section_title
;
 Synthesis, Structures, and DNA and Protein Binding of
 Ruthenium(II)-p-Cymene Complexes of Substituted
 Pyridylimidazo[1,5-a]pyridine: Enhanced Cytotoxicity of Complexes of
 Ligands Appended with Carbazole Moiety
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA23663D
_journal_year                    2016
_chemical_formula_sum            'C40 H36 B Cl F4 N4 Ru'
_chemical_formula_weight         796.06
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-06-08 deposited with the CCDC.
2016-11-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.198(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4248(3)
_cell_length_b                   11.9615(4)
_cell_length_c                   24.8642(6)
_cell_measurement_reflns_used    6384
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.609
_cell_measurement_theta_min      3.278
_cell_volume                     3666.18(18)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_device_type  EOS,Gemini
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.893
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            16839
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.893
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.609
_diffrn_reflns_theta_min         3.278
_exptl_absorpt_coefficient_mu    0.556
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_description       needle
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.553
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         8376
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0526
_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^)+(0.0828P)^2^+3.2402P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1437
_refine_ls_wR_factor_ref         0.1623
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6384
_reflns_number_total             8376
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra23663d2.cif
_cod_data_source_block           shelx
_cod_database_code               7227224
_shelxl_version_number           2013-4
_shelx_res_checksum              9229