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_7118499
_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            'C61 H52 B F8 N4 O10 Ru2 S2'
_chemical_formula_weight         1430.13
_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   geom
_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                90
_cell_angle_beta                 111.767(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.5419(6)
_cell_length_b                   22.5400(6)
_cell_length_c                   25.4485(7)
_cell_measurement_temperature    100(2)
_cell_volume                     13073.7(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_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  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            84240
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.469
_diffrn_reflns_theta_min         1.271
_exptl_absorpt_coefficient_mu    0.606
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_description       block
_exptl_crystal_F_000             5784
_refine_diff_density_max         2.031
_refine_diff_density_min         -1.289
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     823
_refine_ls_number_reflns         12014
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0746
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1031P)^2^+130.3749P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1967
_refine_ls_wR_factor_ref         0.2072
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9112
_reflns_number_total             12014
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc00046k2.cif
_cod_data_source_block           inu3-1
_cod_depositor_comments
'Adding full bibliography for 7118499--7118501.cif.'
_cod_database_code               7118499
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              79062
_shelx_hkl_checksum              35213