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_1515920
_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         'C29 H23 N O, C2 H3 N, 2(B F4)'
_chemical_formula_sum            'C31 H26 B2 F8 N2 O'
_chemical_formula_weight         616.16
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.351(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.0651(5)
_cell_length_b                   13.6116(2)
_cell_length_c                   15.4512(2)
_cell_measurement_reflns_used    6991
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.26
_cell_measurement_theta_min      2.58
_cell_volume                     5760.63(15)
_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  'XL V. 2008/1 (Sheldrick, 2008)'
_computing_structure_solution    'XS V. 2008/1 (Sheldrick, 2008)'
_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  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18821
_diffrn_reflns_theta_full        28.70
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_T_max  0.9696
_exptl_absorpt_correction_T_min  0.9450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V. 2007/2 (Bruker AXS Inc., 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       trigonal_prism
_exptl_crystal_F_000             2528
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.078
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         7425
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0549
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0788P)^2^+7.5839P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1488
_refine_ls_wR_factor_ref         0.1612
_reflns_number_gt                5793
_reflns_number_total             7425
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0pp00068j.txt
_cod_data_source_block           tt01
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      C2/c
_cod_database_code               1515920