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_1514795
_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            'C34 H31 Cl3 N4 O6 Ru'
_chemical_formula_weight         799.05
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 115.977(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.297(2)
_cell_length_b                   12.4626(12)
_cell_length_c                   25.803(3)
_cell_measurement_reflns_used    9582
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      36.1
_cell_measurement_theta_min      2.86
_cell_volume                     6734.8(12)
_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, 1997)'
_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  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0193
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            102834
_diffrn_reflns_theta_full        36.27
_diffrn_reflns_theta_max         36.27
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    0.755
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.6705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS (Sheldrick, 1996)
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3248
_exptl_crystal_size_max          0.526
_exptl_crystal_size_mid          0.373
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.989
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         16222
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0340P)^2^+6.8000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0793
_reflns_number_gt                13519
_reflns_number_total             16222
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3sc51530c.txt
_cod_data_source_block           twh11jp08
_cod_original_cell_volume        6734.8(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1514795