Split and Use: Structural Isomers for Diagnosis and Therapy.
Ning, YingYing; Liu, Yi-Wei; Yang, Zi-Shu; Yao, Yuhang; Kang, Lei; Sessler, Jonathan L.; Zhang, Jun-Long; Journal of the American Chemical Society  (2020) –; doi:10.1021/jacs.0c01155

data_4134559
_publ_section_title
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 Split and Use: Structural Isomers for Diagnosis and Therapy.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c01155
_journal_year                    2020
_chemical_formula_sum            'C56 H30 Co F24 N5 O13 P3 Yb'
_chemical_formula_weight         1761.73
_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   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                79.887(2)
_cell_angle_beta                 77.355(2)
_cell_angle_gamma                70.447(2)
_cell_formula_units_Z            4
_cell_length_a                   16.2705(2)
_cell_length_b                   16.7757(4)
_cell_length_c                   28.5174(7)
_cell_measurement_reflns_used    19503
_cell_measurement_temperature    179.98(11)
_cell_measurement_theta_max      25.9340
_cell_measurement_theta_min      1.8730
_cell_volume                     7112.6(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      179.98(11)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0712
_diffrn_reflns_av_unetI/netI     0.0877
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            106994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.817
_exptl_absorpt_coefficient_mu    1.730
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67397
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             3452
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.485
_refine_diff_density_min         -2.441
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1918
_refine_ls_number_reflns         29071
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.1119
_refine_ls_R_factor_gt           0.0734
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0462P)^2^+46.9248P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1521
_refine_ls_wR_factor_ref         0.1644
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19836
_reflns_number_total             29071
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c01155_si_005.cif
_cod_data_source_block           3_sq
_cod_database_code               4134559
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              66708
_shelx_hkl_checksum              83306
_shelx_fab_checksum              51343