A Theranostic Two-Tone Luminescent PhotoCORM Derived from Re(I) and (2-Pyridyl)-benzothiazole: Trackable CO Delivery to Malignant Cells.
Carrington, Samantha J.; Chakraborty, Indranil; Bernard, Jenna M. L.; Mascharak, Pradip K.; Inorganic chemistry 55 (2016) 7852–7858; doi:10.1021/acs.inorgchem.6b00511

data_4347718
_publ_section_title
;
 A Theranostic Two-Tone Luminescent PhotoCORM Derived from Re(I) and
 (2-Pyridyl)-benzothiazole: Trackable CO Delivery to Malignant Cells.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7852
_journal_page_last               7858
_journal_paper_doi               10.1021/acs.inorgchem.6b00511
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C15 H10 N2 O4 Re S, C F3 O3 S, H2O'
_chemical_formula_sum            'C16 H12 F3 N2 O8 Re S2'
_chemical_formula_weight         667.60
_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   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                101.86(14)
_cell_angle_beta                 100.19(5)
_cell_angle_gamma                90.38(3)
_cell_formula_units_Z            2
_cell_length_a                   8.176(3)
_cell_length_b                   8.951(7)
_cell_length_c                   14.978(14)
_cell_measurement_reflns_used    7242
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.658
_cell_measurement_theta_min      2.322
_cell_volume                     1054.8(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8896
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        24.755
_diffrn_reflns_theta_max         24.755
_diffrn_reflns_theta_min         2.327
_exptl_absorpt_coefficient_mu    6.032
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.3872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.102
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.847
_refine_diff_density_min         -1.048
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.864
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         3574
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.864
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0316
_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^)+(0.1000P)^2^+0.6448P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.0967
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3438
_reflns_number_total             3574
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b00511_si_002.cif
_cod_data_source_block           xsc1550_0m_a
_cod_original_cell_volume        1054.7(15)
_cod_database_code               4347718
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              82883
_shelx_hkl_checksum              86227