Phosphorescent cyclometalated iridium(iii) complexes: synthesis, photophysics, DNA interaction, cellular internalization, and cytotoxic activity
Bhat, Satish S.; Revankar, Vidyanand K.; Pinjari, Rahul V.; Naveen, S.; Lokanath, N. K.; Kumbar, Vijay; Bhat, Kishore; Kokare, Dhoolesh G.; New Journal of Chemistry 42 (2018) 16846–; doi:10.1039/C8NJ03390K

data_7057729
_publ_section_title
;
 Phosphorescent cyclometalated iridium(iii) complexes: synthesis,
 photophysics, DNA interaction, cellular internalization, and cytotoxic
 activity
;
_journal_issue                   20
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16846
_journal_paper_doi               10.1039/C8NJ03390K
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety
'2(C48 H29 Ir N7 O), 2(Cl O4), 5(C3 H7 N O), H2 O'
_chemical_formula_sum            'C111 H95 Cl2 Ir2 N19 O16'
_chemical_formula_weight         2406.35
_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   mixed
_audit_creation_date             2018-09-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-09-08 deposited with the CCDC.
2018-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                107.484(2)
_cell_angle_beta                 113.614(2)
_cell_angle_gamma                95.893(2)
_cell_formula_units_Z            2
_cell_length_a                   15.9765(7)
_cell_length_b                   19.1257(8)
_cell_length_c                   19.7837(9)
_cell_measurement_reflns_used    16741
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      64.56
_cell_measurement_theta_min      4.05
_cell_volume                     5108.1(4)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'Apex2 (Bruker, 2013)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  mercury
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker X8 Proteum'
_diffrn_measurement_method       '\\\f and \\\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            74726
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        64.561
_diffrn_reflns_theta_max         64.561
_diffrn_reflns_theta_min         4.053
_exptl_absorpt_coefficient_mu    6.087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_description       block
_exptl_crystal_F_000             2420
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   0.218
_exptl_transmission_factor_min   0.214
_refine_diff_density_max         2.389
_refine_diff_density_min         -0.932
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1364
_refine_ls_number_reflns         16741
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0991P)^2^+9.8634P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1419
_refine_ls_wR_factor_ref         0.1475
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14835
_reflns_number_total             16741
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj03390k2.cif
_cod_data_source_block           irpt2clo
_cod_depositor_comments          'Adding full bibliography for 7057729.cif.'
_cod_database_code               7057729
_shelx_shelxl_version_number     2018/3
_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, All O(H,H) groups
2.a Free rotating group:
 O11(H11D,H11E)
2.b Aromatic/amide H refined with riding coordinates:
 N4(H4), N11(H11), N12(H12), C24(H24), N5(H5), C1(H1), C33(H33), C48(H48),
 C81(H81), C15(H15), C21(H21), C46(H46), C63(H63), C26(H26), C45(H45), C44(H44),
  C51(H51), C31(H31), C49(H49), C58(H58), C57(H57), C91(H91), C20(H20),
 C95(H95), C37(H37), C3(H3), C10(H10), C47(H47), C93(H93), C72(H72), C84(H84),
 C50(H50), C22(H22), C56(H56), C25(H25), C8(H8), C65(H65), C39(H39), C32(H32),
 C9(H9), C19(H19), C86(H86), C80(H80), C96(H96), C35(H35), C85(H85), C92(H92),
 C102(H102), C68(H68), C79(H79), C66(H66), C73(H73), C82(H82), C38(H38),
 C67(H67), C2(H2), C99(H99), C83(H83), C74(H74), C105(H105), C34(H34),
 C106(H106), C111(H111)
2.c Idealised Me refined as rotating group:
 C101(H10A,H10B,H10C), C104(H10M,H10N,H10O), C107(H10G,H10H,H10I), C100(H10D,
 H10E,H10F), C108(H10J,H10K,H10L), C97(H97A,H97B,H97C), C103(H10P,H10Q,H10R),
 C98(H98A,H98B,H98C), C110(H11A,H11B,H11C), C109(H10S,H10T,H10U)
;
_olex2_submission_special_instructions 'No special instructions were received'