NH Tautomerism of N-Confused Porphyrin
Hiroyuki Furuta; Tomoya Ishizuka; Atsuhiro Osuka; Hirohisa Dejima; Hidenori Nakagawa; Yuichi Ishikawa; Journal of the American Chemical Society 123 (2001) 6207–6208; doi:10.1021/ja010237a

data_4115590
_publ_section_title
;
 NH Tautomerism of N-Confused Porphyrin
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6207
_journal_page_last               6208
_journal_paper_doi               10.1021/ja010237a
_journal_volume                  123
_journal_year                    2001
_chemical_formula_sum            'C50 H44 N6 O2'
_chemical_formula_weight         760.94
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_cell_angle_beta                 92.716(3)
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_cell_length_b                   13.545(2)
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_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      7.5
_cell_volume                     1982.1(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
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'teXsan for Windows version 1.06 (MSC, 1997-1999)'
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'teXsan for Windows version 1.06 (MSC, 1997-1999)'
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'teXsan for Windows version 1.06 (MSC, 1997-1999)'
_computing_structure_solution
;
SIR92 (Altomare, et. al. 1994)
;
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_diffrn_standards_decay_%        0.00
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_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0680
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     unit
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_reflns_threshold_expression     I>3.00\s(I)
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_cod_data_source_block           '_NCTPP'
_cod_original_cell_volume        1982.2(4)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C50 H44 N6 O2 '
_cod_database_code               4115590