Cyclometalated iridium(iii) complexes as lysosome-targeted photodynamic anticancer and real-time tracking agents
He, Liang; Li, Yi; Tan, Cai-Ping; Ye, Rui-Rong; Chen, Mu-He; Cao, Jian-Jun; Ji, Liang-Nian; Mao, Zong-Wan; Chem. Sci. 6 (2015) 5409–; doi:10.1039/C5SC01955A

data_1529258
_publ_section_title
;
 Cyclometalated iridium(iii) complexes as lysosome-targeted photodynamic
 anticancer and real-time tracking agents
;
_journal_issue                   10
_journal_name_full               'Chem. Sci.'
_journal_page_first              5409
_journal_paper_doi               10.1039/C5SC01955A
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         'C18 H12 N4, 0.5(C3 H6 O)'
_chemical_formula_sum            'C19.5 H15 N4 O0.5'
_chemical_formula_weight         313.35
_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
;
2015-04-25 deposited with the CCDC.
2015-07-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.202(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.4678(17)
_cell_length_b                   19.447(3)
_cell_length_c                   15.154(2)
_cell_measurement_temperature    173(2)
_cell_volume                     3129.0(8)
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.987
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18271
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.034
_diffrn_reflns_theta_min         1.790
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick,1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.420
_exptl_crystal_size_min          0.390
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.040
_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     435
_refine_ls_number_reflns         6784
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0395
_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^)+(0.0495P)^2^+0.7921P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.1068
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5118
_reflns_number_total             6784
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5sc01955a4.cif
_cod_data_source_block           A
_cod_depositor_comments
;
Adding full bibliography for 1529258--1529259.cif.

2019-03-06
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_moiety     'C39 H30 N8 O'
_cod_original_formula_sum        'C39 H30 N8 O'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     626.71
_cod_database_code               1529258
_shelx_estimated_absorpt_t_min   0.965
_shelx_estimated_absorpt_t_max   0.968
_shelxl_version_number           2013-2
_shelx_res_checksum              74411