Bridging the visible: the modulation of the absorption by more than 450 nm.
Delbaere, Stéphanie; Vermeersch, Gaston; Frigoli, Michel; Mehl, Georg H.; Organic letters 12 (2010) 4090–4093; doi:10.1021/ol101672v

data_1503183
_publ_section_title
;
 Bridging the visible: the modulation of the absorption by more than 450
 nm.
;
_journal_issue                   18
_journal_name_full               'Organic letters'
_journal_page_first              4090
_journal_page_last               4093
_journal_paper_doi               10.1021/ol101672v
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C53 H34 F6 O2 S2'
_chemical_formula_weight         880.92
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_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.204(10)
_cell_angle_beta                 108.784(12)
_cell_angle_gamma                101.210(11)
_cell_formula_units_Z            2
_cell_length_a                   12.4284(17)
_cell_length_b                   13.7209(19)
_cell_length_c                   13.789(2)
_cell_measurement_reflns_used    9413
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.62
_cell_measurement_theta_min      2.71
_cell_volume                     2153.8(6)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP III (Farrugia, 1997)'
_computing_publication_material
'SHELXL97(Sheldrick, 1997) and WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe IPDS-II image plate'
_diffrn_measurement_method
'\w scans, 305 frames at 1\% intervals, exposure time 1 minute'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_sigmaI/netI    0.0757
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
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_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.56
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_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.3
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_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.477
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_refine_ls_extinction_coef       0.0036(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.878
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         12571
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.878
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0891P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol101672v_si_002.cif
_cod_data_source_block           gm1_04
_cod_original_cell_volume        2153.8(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1503183