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_7118501
_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            'C67 H75 B F5 Ir2 N4 O9 S'
_chemical_formula_weight         1602.58
_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_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                 113.735(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.4184(9)
_cell_length_b                   19.7746(9)
_cell_length_c                   20.8298(9)
_cell_measurement_temperature    100(2)
_cell_volume                     7699.0(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      100(2)
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.932
_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  0.0568
_diffrn_reflns_av_unetI/netI     0.0883
_diffrn_reflns_Laue_measured_fraction_full 0.932
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            39983
_diffrn_reflns_point_group_measured_fraction_full 0.932
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        23.783
_diffrn_reflns_theta_max         23.783
_diffrn_reflns_theta_min         1.179
_exptl_absorpt_coefficient_mu    3.543
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_description       block
_exptl_crystal_F_000             3188
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         4.502
_refine_diff_density_min         -3.680
_refine_diff_density_rms         0.225
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     820
_refine_ls_number_reflns         10982
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1262
_refine_ls_R_factor_gt           0.0851
_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^)+(0.1500P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2121
_refine_ls_wR_factor_ref         0.2347
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6855
_reflns_number_total             10982
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc00046k2.cif
_cod_data_source_block           inu15-1
_cod_depositor_comments
'Adding full bibliography for 7118499--7118501.cif.'
_cod_database_code               7118501
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.676
_shelx_estimated_absorpt_t_max   0.718
_shelx_res_checksum              76273
_shelx_hkl_checksum              72502