Hg(II)-Mediated Intramolecular Cyclization Reaction in Aqueous Media and Its Application as Hg(II) Selective Indicator.
Atta, Ananta Kumar; Kim, Seul-Bi; Heo, Jungseok; Cho, Dong-Gyu; Organic letters 15 (2013) 1072–1075; doi:10.1021/ol4000873

data_1508957
_publ_section_title
;
 Hg(II)-Mediated Intramolecular Cyclization Reaction in Aqueous Media and
 Its Application as Hg(II) Selective Indicator.
;
_journal_issue                   5
_journal_name_full               'Organic letters'
_journal_page_first              1072
_journal_page_last               1075
_journal_paper_doi               10.1021/ol4000873
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C13 H14 Cl Hg N O3'
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_chemical_name_systematic
; 
 ? 
;
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.8870(10)
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_cell_angle_gamma                90.1320(10)
_cell_formula_units_Z            4
_cell_length_a                   6.98880(10)
_cell_length_b                   10.8795(2)
_cell_length_c                   19.1331(4)
_cell_measurement_temperature    296(2)
_cell_volume                     1452.69(5)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
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_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.07
_exptl_absorpt_coefficient_mu    10.781
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4830
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.141
_exptl_crystal_density_method    'not measured'
_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^)+(0.0749P)^2^+5.3437P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1459
_reflns_number_gt                4862
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol4000873_si_002.cif
_cod_data_source_block           cnu1052
_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 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1508957