Alkyl chain-modified cyclometalated iridium complexes as tunable anticancer and imaging agents.
Laha, Paltan; De, Umasankar; Chandra, Falguni; Dehury, Niranjan; Khullar, Sadhika; Kim, Hyung Sik; Patra, Srikanta; Dalton transactions (Cambridge, England : 2003) 47 (2018) 15873–15881; doi:10.1039/c8dt02461h

data_7047751
_publ_section_title
;
 Alkyl chain-modified cyclometalated iridium complexes as tunable
 anticancer and imaging agents.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15873
_journal_page_last               15881
_journal_paper_doi               10.1039/c8dt02461h
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C58 H66 Ir N6, F6 P, C2 H6 O S'
_chemical_formula_sum            'C60 H72 F6 Ir N6 O P S'
_chemical_formula_weight         1262.46
_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_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-10-08 deposited with the CCDC.
2018-10-12 downloaded from the CCDC.
;
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_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      2.2
_cell_volume                     5627.3(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
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_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
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_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       20
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_diffrn_reflns_limit_k_min       -28
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_diffrn_reflns_number            125401
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_diffrn_reflns_theta_min         2.243
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    2.505
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_exptl_crystal_size_min          0.20
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_refine_diff_density_min         -1.975
_refine_diff_density_rms         0.139
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_refine_ls_number_reflns         13992
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0494
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+22.1744P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1144
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12101
_reflns_number_total             13992
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt02461h2.cif
_cod_data_source_block           PL11LN
_cod_depositor_comments
'Adding full bibliography for 7047749--7047751.cif.'
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