Electroreductive Dimerization of Coumarin and Coumarin Analogues at Carbon Cathodes.
Pasciak, Erick M.; Rittichier, Jonathan T.; Chen, Chun-Hsing; Mubarak, Mohammad S.; VanNieuwenhze, Michael S.; Peters, Dennis G.; The Journal of organic chemistry 80 (2014) 274–; doi:10.1021/jo502272g

data_4030290
_publ_section_title
;
 Electroreductive Dimerization of Coumarin and Coumarin Analogues at
 Carbon Cathodes.
;
_journal_issue                   1
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              274
_journal_paper_doi               10.1021/jo502272g
_journal_volume                  80
_journal_year                    2014
_chemical_formula_moiety         'C19 H16 O5'
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_cell_measurement_theta_min      3
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_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
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_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
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_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
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_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
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_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.15P)^2^ + 0.64P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2806
_refine_ls_wR_factor_gt          0.1992
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_reflns_limit_l_min              0
_reflns_number_gt                1263
_reflns_number_total             2353
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.99
_oxford_diffrn_Wilson_scale      66.74
_oxford_refine_ls_r_factor_ref   0.1275
_oxford_refine_ls_scale          0.1737(5)
_oxford_reflns_number_all        2356
_oxford_reflns_threshold_expression_ref I>0.0\s(I)
_oxford_structure_analysis_title 'mo_14044_0ma in P-1'
_cod_data_source_file            jo502272g_si_002.cif
_cod_data_source_block           14044
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4030290.cif.
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_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4030290
_iucr_refine_instruction_details_constraints
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BLOCK SCALE X'S, U'S 
SUMFIX ELEMENT SCALES 
RIDE C   (   2,X'S) H   (  21,X'S) 
RIDE C   (   3,X'S) H   (  31,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) H   (  82,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  13,X'S) H   ( 131,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) H   ( 172,X'S) 
RIDE C   (  19,X'S) H   ( 191,X'S) H   ( 192,X'S) H   ( 193,X'S) 
END                                                                             
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_iucr_refine_instruction_details_restraints
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NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
U(IJ)'S  0.0, 0.005000 = O(5) TO C(12) 
END                                                                             
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