Self-Assembled Novel BODIPY-Based Palladium Supramolecules and Their Cellular Localization.
Gupta, Gajendra; Das, Abhishek; Park, Kyoung Chul; Tron, Artur; Kim, Hyunuk; Mun, Junyoung; Mandal, Nripendranath; Chi, Ki-Whan; Lee, Chang Yeon; Inorganic chemistry 56 (2017) 4616–4622; doi:10.1021/acs.inorgchem.7b00260

data_4349415
_publ_section_title
;
 Self-Assembled Novel BODIPY-Based Palladium Supramolecules and Their
 Cellular Localization.
;
_journal_issue                   8
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4616
_journal_page_last               4622
_journal_paper_doi               10.1021/acs.inorgchem.7b00260
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum
'C174.85 H155.19 B3 Cl1.69 F24 N12 O18.25 P6 Pd3 S6'
_chemical_formula_weight         3962.24
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/4
_cell_angle_alpha                110.88(3)
_cell_angle_beta                 113.19(3)
_cell_angle_gamma                91.32(3)
_cell_formula_units_Z            4
_cell_length_a                   27.571(6)
_cell_length_b                   31.893(6)
_cell_length_c                   34.388(7)
_cell_measurement_reflns_used    192461
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.721
_cell_measurement_theta_min      1.134
_cell_volume                     25495(13)
_computing_cell_refinement       'DENZO (Z. Otwinowski and W. Minor, 1997)'
_computing_data_collection       'ADSC Quantum software'
_computing_data_reduction        'HKL3000 (Z. Otwinowski and W. Minor, 1997)'
_computing_molecular_graphics    'Materials Studio'
_computing_publication_material  'Materials Studio'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.912
_diffrn_measured_fraction_theta_max 0.707
_diffrn_measurement_device_type  'ADSC Quantum 210'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.912
_diffrn_reflns_Laue_measured_fraction_max 0.707
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            192461
_diffrn_reflns_point_group_measured_fraction_full 0.912
_diffrn_reflns_point_group_measured_fraction_max 0.707
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         28.721
_diffrn_reflns_theta_min         1.134
_diffrn_source                   synchrotron-PAL
_exptl_absorpt_coefficient_mu    0.358
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   HKL3000
_exptl_crystal_density_diffrn    1.032
_exptl_crystal_description       block
_exptl_crystal_F_000             8072
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         4.943
_refine_diff_density_min         -2.459
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       0.0122(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.809
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     4700
_refine_ls_number_reflns         97703
_refine_ls_number_restraints     1773
_refine_ls_restrained_S_all      1.828
_refine_ls_R_factor_all          0.1476
_refine_ls_R_factor_gt           0.1333
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3925
_refine_ls_wR_factor_ref         0.4139
_reflns_Friedel_coverage         0.000
_reflns_number_gt                74087
_reflns_number_total             97703
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic7b00260_si_001.cif
_cod_data_source_block           p-1_sq
_cod_original_cell_volume        25495(11)
_cod_database_code               4349415
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_min   0.965
_shelx_estimated_absorpt_t_max   0.982
_shelx_res_checksum              96459
_shelx_hkl_checksum              24210
_shelx_fab_checksum              61674