'Remote' Adiabatic Photoinduced Deprotonation and Aggregate Formation of Amphiphilic N-Alkyl-N-methyl-3-(pyren-1-yl)propan-1-ammonium Chloride Salts
Shibu Abraham; Richard G. Weiss; Journal of the American Chemical Society 133 (2011) 19250–19256; doi:10.1021/ja208674s

data_4107167
_publ_contact_author_email       weissr@georgetown.edu
_publ_contact_author_name        'Richard G. Weiss'
_publ_section_title
;
 'Remote' Adiabatic Photoinduced Deprotonation and Aggregate Formation of
 Amphiphilic N-Alkyl-N-methyl-3-(pyren-1-yl)propan-1-ammonium Chloride
 Salts
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              19250
_journal_page_last               19256
_journal_paper_doi               10.1021/ja208674s
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C32 H44 Cl N'
_chemical_formula_weight         478.13
_chemical_melting_point          453(1)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.8500(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   44.004(2)
_cell_length_b                   12.4437(7)
_cell_length_c                   10.1127(5)
_cell_measurement_reflns_used    50754
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      57.283
_cell_measurement_theta_min      5.198
_cell_volume                     5536.8(5)
_computing_cell_refinement       'SAINT, Bruker-AXS'
_computing_data_collection       'APEX, Bruker-AXS'
_computing_data_reduction        'SAINT, Bruker-AXS'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Siemens SMART, Bruker APEXII CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            48928
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.39
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.158
_exptl_absorpt_correction_T_max  0.4317
_exptl_absorpt_correction_T_min  0.3791
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (1999)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_description       plate
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         13179
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0487P)^2^+2.9190P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1201
_reflns_number_gt                9784
_reflns_number_total             13179
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja208674s_si_002.cif
_cod_data_source_block           c:\frames\guest\work\09215
_cod_original_cell_volume        5536.9(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4107167