Exploiting Copper Redox for (19)F Magnetic Resonance-Based Detection of Cellular Hypoxia.
Xie, Da; King, Tyler L.; Banerjee, Arnab; Kohli, Vikraant; Que, Emily L.; Journal of the American Chemical Society 138 (2016) 2937–2940; doi:10.1021/jacs.5b13215

data_4124928
_publ_section_title
;
 Exploiting Copper Redox for (19)F Magnetic Resonance-Based Detection of
 Cellular Hypoxia.
;
_journal_issue                   9
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2937
_journal_page_last               2940
_journal_paper_doi               10.1021/jacs.5b13215
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C10 H12 N6 F6 S2 2-, Cu 2+, 1/2 C7 H8'
_chemical_formula_sum            'C13.5 H16 Cu F6 N6 S2'
_chemical_formula_weight         503.98
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                72.361(2)
_cell_angle_beta                 82.014(2)
_cell_angle_gamma                89.406(2)
_cell_formula_units_Z            2
_cell_length_a                   8.7222(2)
_cell_length_b                   9.0474(3)
_cell_length_c                   13.4007(4)
_cell_measurement_reflns_used    7593
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.8
_cell_measurement_theta_min      5.11
_cell_volume                     997.44(5)
_computing_cell_refinement
'CrysAlisPro V 1.171.37.31, Agilent Technologies'
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'CrysAlisPro V 1.171.37.31, Agilent Technologies'
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'CrysAlisPro V 1.171.37.31, Agilent Technologies'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'Shelxl-2013, Sheldrick, G. M.'
_computing_structure_solution
;

SUPERFLIP.  Palatinus, L. and Chapuis, G., J. Appl. Cryst. 40, 786-790.
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Agilent SuperNova with AtlasS2 CCD'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13462
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.893
_diffrn_reflns_theta_min         3.497
_diffrn_source                   'microfcus sealed tube'
_exptl_absorpt_coefficient_mu    4.143
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_description       lath
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.035
_refine_diff_density_max         0.823
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4100
_refine_ls_number_restraints     109
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0647P)^2^+1.4695P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1012
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3844
_reflns_number_total             4100
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b13215_si_002.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 4124928--4124929.cif.'
_cod_original_formula_sum        'C13.50 H16 Cu F6 N6 S2'
_cod_database_code               4124928
_shelx_estimated_absorpt_t_min   0.436
_shelx_estimated_absorpt_t_max   0.869
_shelxl_version_number           2013-4
_shelx_res_checksum              32100
_shelx_hkl_checksum              94406