<sup>19</sup>F PARASHIFT Probes for Magnetic Resonance Detection of H<sub>2</sub>O<sub>2</sub> and Peroxidase Activity.
Yu, Meng; Bouley, Bailey S.; Xie, Da; Enriquez, José S; Que, Emily L.; Journal of the American Chemical Society 140 (2018) 10546–10552; doi:10.1021/jacs.8b05685

data_4132698
_publ_section_title
;
 <sup>19</sup>F PARASHIFT Probes for Magnetic Resonance Detection of
 H<sub>2</sub>O<sub>2</sub> and Peroxidase Activity.
;
_journal_issue                   33
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10546
_journal_page_last               10552
_journal_paper_doi               10.1021/jacs.8b05685
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety
'2 C22 H29 N8 O2 F9, 2 Co, 2 H2 O, 2 C2 H3 N, 2 Cl, Co Cl4'
_chemical_formula_sum            'C48 H66 Cl6 Co3 F18 N18 O6'
_chemical_formula_weight         1722.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
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_cell_angle_alpha                90
_cell_angle_beta                 90.245(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.1594(13)
_cell_length_b                   7.9412(4)
_cell_length_c                   47.787(4)
_cell_measurement_reflns_used    4534
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.0
_cell_measurement_theta_min      4.86
_cell_volume                     6891.2(8)
_computing_cell_refinement
'CrysAlisPro V 1.171.38.43f, Agilent Technologies'
_computing_data_collection
'CrysAlisPro V 1.171.38.43f, Agilent Technologies'
_computing_data_reduction
'CrysAlisPro V 1.171.38.43f, Agilent Technologies'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  'Shelxl-2016/6, Sheldrick, G. M.'
_computing_structure_refinement  'Shelxl-2016/6, Sheldrick, G. M.'
_computing_structure_solution
;

SHELXT. Sheldrick, G. M. (2015). Acta Cryst. A71, 3-8. 
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Agilent SuperNova with Atlas S2 CCD'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0974
_diffrn_reflns_av_unetI/netI     0.0834
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            24622
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.925
_diffrn_reflns_theta_min         3.700
_diffrn_source                   'sealed microfocus tube'
_exptl_absorpt_coefficient_mu    8.701
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.373
_exptl_absorpt_correction_type   'Gaussian and multi-scan'
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_description       prism
_exptl_crystal_F_000             3492
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.031
_refine_diff_density_max         1.421
_refine_diff_density_min         -0.887
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         7054
_refine_ls_number_restraints     300
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.1163
_refine_ls_R_factor_gt           0.0710
_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^)+(0.0831P)^2^+20.2143P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1717
_refine_ls_wR_factor_ref         0.2056
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4637
_reflns_number_total             7054
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b05685_si_001.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        6891.1(8)
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               4132698
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              21653
_shelx_hkl_checksum              92429