Excited-State Proton Transfer in 3-Cyano-7-azaindole: From Aqueous Solution to Ice.
Tu, Ting-Husn; Chen, Yi-Ting; Shen, Jiun-Yi; Lin, Ta-Chun; Chou, Pi-Tai; The journal of physical chemistry. A 122 (2018) 2479–2484; doi:10.1021/acs.jpca.8b00379

data_1552799
_publ_section_title
;
 Excited-State Proton Transfer in 3-Cyano-7-azaindole: From Aqueous
 Solution to Ice.
;
_journal_issue                   9
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              2479
_journal_page_last               2484
_journal_paper_doi               10.1021/acs.jpca.8b00379
_journal_volume                  122
_journal_year                    2018
_chemical_formula_sum            'C8 H5 N3'
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_space_group_crystal_system      triclinic
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_atom_sites_solution_hydrogens   mixed
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_cell_angle_gamma                96.718(3)
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_cell_length_c                   9.8872(13)
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_cell_measurement_temperature    200(2)
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_cell_measurement_theta_min      2.31
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_max         27.499
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_exptl_absorpt_coefficient_mu    0.093
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_exptl_absorpt_correction_T_min  0.6674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
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_refine_ls_R_factor_all          0.0491
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0618P)^2^+0.0568P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             1510
_reflns_threshold_expression     'I > 2\s(I)'
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