Novel BODIPY-based Ru(ii) and Ir(iii) metalla-rectangles: cellular localization of compounds and their antiproliferative activities.
Gupta, Gajendra; Das, Abhishek; Ghate, Nikhil Baban; Kim, Takhyeon; Ryu, Ji Yeon; Lee, Junseong; Mandal, Nripendranath; Lee, Chang Yeon; Chemical communications (Cambridge, England) 52 (2016) 4274–4277; doi:10.1039/c6cc00046k

data_7118500
_publ_section_title
;
 Novel BODIPY-based Ru(ii) and Ir(iii) metalla-rectangles: cellular
 localization of compounds and their antiproliferative activities.
;
_journal_issue                   23
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4274
_journal_page_last               4277
_journal_paper_doi               10.1039/c6cc00046k
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C126.67 B2 F8 N8 O12.67 Ru4 S2'
_chemical_formula_weight         2478.03
_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'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-10-08 deposited with the CCDC.
2016-01-20 downloaded from the CCDC.
;
_cell_angle_alpha                60.821(9)
_cell_angle_beta                 61.007(9)
_cell_angle_gamma                60.124(5)
_cell_formula_units_Z            3
_cell_length_a                   24.488(2)
_cell_length_b                   24.507(3)
_cell_length_c                   25.043(4)
_cell_measurement_temperature    293(2)
_cell_volume                     10782(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2397
_diffrn_reflns_av_unetI/netI     0.1614
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            36670
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        13.917
_diffrn_reflns_theta_max         13.917
_diffrn_reflns_theta_min         1.620
_exptl_absorpt_coefficient_mu    0.503
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_description       block
_exptl_crystal_F_000             3622
_refine_diff_density_max         1.607
_refine_diff_density_min         -1.008
_refine_diff_density_rms         0.227
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.513
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     761
_refine_ls_number_reflns         6914
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      2.510
_refine_ls_R_factor_all          0.3250
_refine_ls_R_factor_gt           0.2233
_refine_ls_shift/su_max          1.355
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.2491P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4644
_refine_ls_wR_factor_ref         0.5047
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3755
_reflns_number_total             6914
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc00046k2.cif
_cod_data_source_block           lcy01_1-2
_cod_depositor_comments
'Adding full bibliography for 7118499--7118501.cif.'
_cod_database_code               7118500
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              48351
_shelx_hkl_checksum              54429