Model molecules to classify CHO hydrogen-bonds.
Vibhute, Amol M.; Deva Priyakumar, U.; Ravi, Arthi; Sureshan, Kana M.; Chemical communications (Cambridge, England) 54 (2018) 4629–4632; doi:10.1039/c8cc01653d

data_7121477
_publ_section_title
;
 Model molecules to classify CHO hydrogen-bonds.
;
_journal_issue                   36
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4629
_journal_page_last               4632
_journal_paper_doi               10.1039/c8cc01653d
_journal_volume                  54
_journal_year                    2018
_chemical_absolute_configuration rm
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_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
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;
2018-04-03 deposited with the CCDC.
2018-04-11 downloaded from the CCDC.
;
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_cell_volume                     1989.33(16)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
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'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
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_diffrn_source                   'fine-focus sealed tube'
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;
 Flack x determined using 1114 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(4)
_refine_ls_extinction_coef       0.0099(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3460
_refine_ls_number_restraints     0
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_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0606P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_fraction_full    0.979
_reflns_Friedel_fraction_max     0.979
_reflns_number_gt                2998
_reflns_number_total             3460
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc01653d2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7121475--7121481.cif.'
_cod_database_code               7121477
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.979
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