Reactivity of a pyridinium-substituted dimethyldihydropyrene switch under aerobic conditions: self-sensitized photo-oxygenation and thermal release of singlet oxygen
Saioa Cobo; Frederic Lafolet; Eric Saint-Aman; Christian Philouze; Christophe Bucher; Serena Silvi; Alberto Credi; Guy Royal; Chem.Commun. 51 (2015) 13886–; doi:10.1039/C5cc04763C

data_7117705
_publ_section_title
;
 Reactivity of a pyridinium-substituted dimethyldihydropyrene switch under
 aerobic conditions: self-sensitized photo-oxygenation and thermal release
 of singlet oxygen
;
_journal_name_full               Chem.Commun.
_journal_page_first              13886
_journal_paper_doi               10.1039/C5cc04763C
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety
'2(F6 P), C38 H44 N2 O0.93, 2(C4 H10 O), 2(C2 H3 N)'
_chemical_formula_sum            'C50 H70 F12 N4 O2.93 P2'
_chemical_formula_weight         1063.90
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-01-05
_audit_creation_method
;
  Olex2 1.1
  (compiled Sep 28 2011 20:36:17, GUI svn.r3906)
;
_audit_update_record
;
2015-01-05 deposited with the CCDC.
2015-07-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 114.58(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.137(3)
_cell_length_b                   14.675(3)
_cell_length_c                   13.735(3)
_cell_measurement_temperature    200
_cell_volume                     2774.6(12)
_computing_cell_refinement       'Bruker Enraf Nonius kappa CCD'
_computing_data_collection       Collect
_computing_data_reduction        EvalCCD
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200
_diffrn_detector                 'CCD area detector'
_diffrn_detector_type            KappaCCD
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker-AXS-enraf-nonius KappaCCD'
_diffrn_measurement_method       'Phi and omega scans'
_diffrn_radiation_collimation    'Montel optic'
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Multilayer mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            42954
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.78
_diffrn_source                   'Incoatec ISG250'
_diffrn_source_target            Mo
_diffrn_source_type              'Microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.161
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.855979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2004/1 (Bruker,2004) was used for absorption correction.
R(int) was 0.0749 before and 0.0379 after correction.
The Ratio of minimum to maximum transmission is 0.8560.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1119
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.774
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         6362
_refine_ls_number_restraints     221
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1195
_refine_ls_R_factor_gt           0.0762
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1100P)^2^+2.6386P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2040
_refine_ls_wR_factor_ref         0.2361
_reflns_number_gt                4100
_reflns_number_total             6362
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc04763c2.cif
_cod_data_source_block           nany
_cod_original_cell_volume        2774.5(9)
_cod_database_code               7117705
_olex2_submission_special_instructions 'No special instructions were received'