Delivery and release of curcumin by a hypoxia-activated cobalt chaperone: a XANES and FLIM study
Renfrew, Anna K.; Bryce, Nicole S.; Hambley, Trevor W.; Chemical Science 4 (2013) 3731–; doi:10.1039/c3sc51530c

data_1514794
_publ_section_title
;
 Delivery and release of curcumin by a hypoxia-activated cobalt chaperone:
 a XANES and FLIM study
;
_journal_issue                   9
_journal_name_full               'Chemical Science'
_journal_page_first              3731
_journal_paper_doi               10.1039/c3sc51530c
_journal_volume                  4
_journal_year                    2013
_chemical_formula_sum            'C24.5 H28.5 Cl1.5 N4 O6 Ru'
_chemical_formula_weight         629.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.073(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9060(9)
_cell_length_b                   17.7086(17)
_cell_length_c                   17.0210(17)
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.5
_cell_measurement_theta_min      2.6
_cell_volume                     2684.0(5)
_computing_cell_refinement       'SAINT (Bruker-AXS,2003)'
_computing_data_collection       'APEX (Bruker-AXS,2003)'
_computing_data_reduction        'SAINT and XPREP (Bruker-AXS,2003)'
_computing_molecular_graphics
;
 WinGX (Farrugia, 1999)
 SHELXTL (Bruker, 2003)
 ORTEP-3 (Farrugia, 1997)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_crystal_treatment
;
attached with Exxon Paratone N, to a short length 
of fibre supported on a thin piece of copper wire 
inserted in a copper mounting pin.  The crystal was 
quenched in a cold nitrogen gas stream from an 
Oxford Cryosystems Cryostream.
;
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  APEXII-FR591
_diffrn_measurement_method       \w+\f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0189
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35996
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    0.779
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS (Sheldrick, 1996)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.196
_exptl_crystal_size_mid          0.178
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.048
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.215
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         5246
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.215
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.04P)^2^+5P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1040
_reflns_number_gt                4717
_reflns_number_total             5246
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3sc51530c.txt
_cod_data_source_block           twh11jp07_sad
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C24.50 H28.50 Cl1.50 N4 O6 Ru'
_cod_database_code               1514794