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_7121475
_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_formula_moiety         C20H16O8S
_chemical_formula_sum            'C20 H16 O8 S'
_chemical_formula_weight         416.40
_chemical_name_common            '2-OBz-orthobenzoate sulfite'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-04-03 deposited with the CCDC.
2018-04-11 downloaded from the CCDC.
;
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_cell_measurement_theta_max      26.15
_cell_measurement_theta_min      2.27
_cell_volume                     904.5(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
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_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9556
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_exptl_absorpt_coefficient_mu    0.225
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_exptl_absorpt_correction_T_min  0.6895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_meas      1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0603P)^2^+0.2229P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1240
_reflns_number_gt                2949
_reflns_number_total             3591
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8cc01653d2.cif
_cod_data_source_block           epr224
_cod_depositor_comments
'Adding full bibliography for 7121475--7121481.cif.'
_cod_original_cell_volume        904.6(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7121475