Computational and experimental evidence for the first direct spectroscopic detection of the pyrylogen neutral redox partner.
El-Idreesy, Tamer T; Clennan, Edward L.; Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology 9 (2010) 796–800; doi:10.1039/c0pp00068j

data_1515921
_publ_section_title
;
 Computational and experimental evidence for the first direct
 spectroscopic detection of the pyrylogen neutral redox partner.
;
_journal_issue                   6
_journal_name_full
'Photochemical &amp; photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology'
_journal_page_first              796
_journal_page_last               800
_journal_paper_doi               10.1039/c0pp00068j
_journal_volume                  9
_journal_year                    2010
_chemical_formula_moiety         'C26 H23 N O3, 2(B F4), 2(C2 H4 O2)'
_chemical_formula_sum            'C30 H31 B2 F8 N O7'
_chemical_formula_weight         691.18
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_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                118.767(1)
_cell_angle_beta                 91.692(1)
_cell_angle_gamma                95.485(1)
_cell_formula_units_Z            2
_cell_length_a                   8.7453(2)
_cell_length_b                   14.2435(3)
_cell_length_c                   14.7221(3)
_cell_measurement_reflns_used    3506
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.07
_cell_measurement_theta_min      2.35
_cell_volume                     1594.15(6)
_computing_cell_refinement       'Bruker APEX2 V. 2.2 (Bruker AXS Inc, 2007)'
_computing_data_collection       'Bruker APEX2 V. 2.2 (Bruker AXS Inc, 2007)'
_computing_data_reduction
'Bruker SAINT V. 7.34a (Bruker AXS Inc, 2007)'
_computing_molecular_graphics    'Bruker SHELXTL V. 6.14 (Bruker, 2001)'
_computing_publication_material  'Bruker SHELXTL V. 6.14 (Bruker, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0493
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16479
_diffrn_reflns_theta_full        28.70
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    0.130
_exptl_absorpt_correction_T_max  0.9825
_exptl_absorpt_correction_T_min  0.9575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker AXS Inc, 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular_prism
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         8187
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1088
_refine_ls_R_factor_gt           0.0603
_refine_ls_shift/su_max          0.084
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0943P)^2^+0.1763P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1586
_refine_ls_wR_factor_ref         0.1876
_reflns_number_gt                4755
_reflns_number_total             8187
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0pp00068j.txt
_cod_data_source_block           tt03a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1515921