Optically Triggered Stepwise Double-Proton Transfer in an Intramolecular Proton Relay: A Case Study of 1,8-Dihydroxy-2-naphthaldehyde.
Peng, Chia-Yu; Shen, Jiun-Yi; Chen, Yi-Ting; Wu, Pei-Jhen; Hung, Wen-Yi; Hu, Wei-Ping; Chou, Pi-Tai; Journal of the American Chemical Society 137 (2015) 14349–14357; doi:10.1021/jacs.5b08562

data_4129586
_publ_section_title
;
 Optically Triggered Stepwise Double-Proton Transfer in an Intramolecular
 Proton Relay: A Case Study of 1,8-Dihydroxy-2-naphthaldehyde.
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_journal_issue                   45
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14349
_journal_page_last               14357
_journal_paper_doi               10.1021/jacs.5b08562
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C11 H8 O3'
_chemical_formula_weight         188.17
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
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_atom_sites_solution_hydrogens   geom
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_cell_length_b                   6.7611(8)
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_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.49
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_cell_volume                     830.18(17)
_computing_cell_refinement       'Bruker SAINT'
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_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
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_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_T_max  0.9891
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_density_meas      ?
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_exptl_crystal_description       plate
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0837P)^2^+0.1827P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1429
_refine_ls_wR_factor_ref         0.1575
_reflns_number_gt                1419
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_cod_data_source_file            ja5b08562_si_003.cif
_cod_data_source_block           ic17262
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'not_measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
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_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4129586