(19)F NMR fingerprints: identification of neutral organic compounds in a molecular container.
Zhao, Yanchuan; Markopoulos, Georgios; Swager, Timothy M.; Journal of the American Chemical Society 136 (2014) 10683–10690; doi:10.1021/ja504110f

data_4122300
_publ_section_title
;
 (19)F NMR fingerprints: identification of neutral organic compounds in a
 molecular container.
;
_journal_issue                   30
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10683
_journal_page_last               10690
_journal_paper_doi               10.1021/ja504110f
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C53 H40 F6 N2 O4 W'
_chemical_formula_weight         1066.72
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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-2012
_cell_angle_alpha                90
_cell_angle_beta                 120.9240(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.4476(7)
_cell_length_b                   15.8488(5)
_cell_length_c                   14.2263(5)
_cell_measurement_reflns_used    9739
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.65
_cell_measurement_theta_min      2.57
_cell_volume                     4148.4(2)
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_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart APEX2 CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0088
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            160651
_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         31.506
_diffrn_reflns_theta_min         1.696
_diffrn_source
'I\mS micro-focus sealed tube, multilayer optics'
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_exptl_crystal_colour            yellow
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2128
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_refine_diff_density_rms         0.066
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6904
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_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0171
_refine_ls_R_factor_gt           0.0165
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[\s^2^(Fo^2^)+(0.0201P)^2^+4.8346P] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0425
_refine_ls_wR_factor_ref         0.0428
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6770
_reflns_number_total             6904
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           x14009
_cod_depositor_comments
'Adding full bibliography for 4122297--4122300.cif.'
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_shelx_estimated_absorpt_t_min   0.612
_shelx_estimated_absorpt_t_max   0.690
_shelxl_version_number           2012-9
_shelx_res_checksum              17581
_shelx_hkl_checksum              66905