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_1551918
_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            'C32 H22 Cl2 F12 N6 P2 Ru'
_chemical_formula_weight         952.46
_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_update_record
;
2019-02-20 deposited with the CCDC.    2019-06-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.332(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1241(12)
_cell_length_b                   20.936(2)
_cell_length_c                   14.7692(19)
_cell_measurement_reflns_used    3780
_cell_measurement_temperature    295.(2)
_cell_measurement_theta_max      20.3407
_cell_measurement_theta_min      2.3806
_cell_volume                     3429.8(7)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0848
_diffrn_reflns_av_unetI/netI     0.1184
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33225
_diffrn_reflns_theta_full        28.44
_diffrn_reflns_theta_max         28.44
_diffrn_reflns_theta_min         1.69
_diffrn_source                   ImuS
_exptl_absorpt_coefficient_mu    0.809
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.116
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.096
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.816
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         8560
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1464
_refine_ls_R_factor_gt           0.0581
_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^)+(0.0635P)^2^+1.2456P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1259
_refine_ls_wR_factor_ref         0.1622
_reflns_number_gt                4293
_reflns_number_total             8560
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9pp00201d2.cif
_cod_data_source_block           I_CCDC1
_cod_depositor_comments
'Adding full bibliography for 1551917--1551918.cif.'
_cod_database_code               1551918
_shelx_res_checksum              70782