Localization matters: a nuclear targeting two-photon absorption iridium complex in photodynamic therapy.
Tian, Xiaohe; Zhu, Yingzhong; Zhang, Mingzhu; Luo, Lei; Wu, Jieying; Zhou, Hongping; Guan, Lijuan; Battaglia, Giuseppe; Tian, Yupeng; Chemical communications (Cambridge, England) 53 (2017) 3303–3306; doi:10.1039/c6cc09470h

data_7119672
_publ_section_title
;
 Localization matters: a nuclear targeting two-photon absorption iridium
 complex in photodynamic therapy.
;
_journal_issue                   23
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3303
_journal_page_last               3306
_journal_paper_doi               10.1039/c6cc09470h
_journal_volume                  53
_journal_year                    2017
_chemical_formula_sum            'C91 H69 Cl9 F12 Ir2 N10 P2'
_chemical_formula_weight         2295.95
_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-2013
_audit_update_record
;
2016-10-14 deposited with the CCDC.
2017-02-15 downloaded from the CCDC.
;
_cell_angle_alpha                96.8360(10)
_cell_angle_beta                 94.9800(10)
_cell_angle_gamma                109.6590(10)
_cell_formula_units_Z            1
_cell_length_a                   10.7117(7)
_cell_length_b                   14.7122(10)
_cell_length_c                   16.4804(11)
_cell_measurement_temperature    296(2)
_cell_volume                     2406.0(3)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.882
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0174
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.882
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18783
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.882
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_exptl_absorpt_coefficient_mu    3.118
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_F_000             1130
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.190
_refine_diff_density_max         1.036
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         9563
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0404
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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^)+(0.0806P)^2^+1.1633P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
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_reflns_number_gt                8733
_reflns_number_total             9563
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc09470h4.cif
_cod_data_source_block           a
_cod_depositor_comments          'Adding full bibliography for 7119672.cif.'
_cod_database_code               7119672
_shelx_estimated_absorpt_t_min   0.522
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_shelxl_version_number           2013-2
_shelx_res_checksum              56605