Spectroscopic determination of proton position in the proton-coupled electron transfer pathways of donor-acceptor supramolecule assemblies.
Rosenthal, Joel; Hodgkiss, Justin M; Young, Elizabeth R; Nocera, Daniel G; Journal of the American Chemical Society 128 (2006) 10474–10483; doi:10.1021/ja062430g

data_4101331
_publ_section_title
;
 Spectroscopic determination of proton position in the proton-coupled
 electron transfer pathways of donor-acceptor supramolecule assemblies.
;
_journal_issue                   32
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10474
_journal_page_last               10483
_journal_paper_doi               10.1021/ja062430g
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'C39 H47 N5'
_chemical_formula_sum            'C39 H47 N5'
_chemical_formula_weight         585.82
_chemical_name_common            03038a
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           2
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_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                78.040(3)
_cell_angle_beta                 78.255(3)
_cell_angle_gamma                70.890(3)
_cell_formula_units_Z            2
_cell_length_a                   10.6710(16)
_cell_length_b                   12.0211(18)
_cell_length_c                   13.823(2)
_cell_measurement_reflns_used    2425
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.09
_cell_measurement_theta_min      2.36
_cell_volume                     1621.4(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
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_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
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_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10490
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.9950
_exptl_absorpt_correction_T_min  0.9756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.711
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_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         5680
_refine_ls_number_restraints     106
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0746
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_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^)+(0.0766P)^2^+0.5539P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1343
_refine_ls_wR_factor_ref         0.1533
_reflns_number_gt                4127
_reflns_number_total             5680
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja062430grom20060408_033925.cif
_cod_data_source_block           03038a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'Multi-scans' was replaced
with 'multi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4101331