Novel ruthenium(ii) and iridium(iii) BODIPY dyes: insights into their application in photodynamic therapy in vitro.
Aksakal, Nuray Esra; Tanrıverdi Eçik, Esra; Kazan, Hasan Hüseyin; Yenilmez Çiftçi, Gönül; Yuksel, Fatma; Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology 18 (2019) 2012–2022; doi:10.1039/c9pp00201d

data_1551917
_publ_section_title
;
 Novel ruthenium(ii) and iridium(iii) BODIPY dyes: insights into their
 application in photodynamic therapy in vitro.
;
_journal_issue                   8
_journal_name_full
'Photochemical &amp; photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology'
_journal_page_first              2012
_journal_page_last               2022
_journal_paper_doi               10.1039/c9pp00201d
_journal_volume                  18
_journal_year                    2019
_chemical_formula_sum            'C33 H27 B F2 N2 O'
_chemical_formula_weight         516.37
_chemical_name_common            18gtu172_ET1_bas
_chemical_name_systematic        bodipy
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_update_record
;
2019-02-20 deposited with the CCDC.    2019-06-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.102(18)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.758(9)
_cell_length_b                   9.137(2)
_cell_length_c                   22.861(6)
_cell_measurement_reflns_used    2553
_cell_measurement_temperature    173.(2)
_cell_measurement_theta_max      23.6911
_cell_measurement_theta_min      2.6465
_cell_volume                     5281(3)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0854
_diffrn_reflns_av_unetI/netI     0.0985
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            15349
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.61
_diffrn_source                   ImuS
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.3037
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_crystal_colour            'blue violet'
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.459
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.137
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.346
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         4646
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0668
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0686P)^2^+3.5550P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1584
_refine_ls_wR_factor_ref         0.1824
_reflns_number_gt                3015
_reflns_number_total             4646
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9pp00201d2.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 1551917--1551918.cif.'
_cod_original_cell_volume        5281.(3)
_cod_database_code               1551917
_shelx_res_checksum              50774