Stability and cooperativity of hydrogen bonds in dihydroxybenzoic acids
Adam, Martin S.; Gutmann, Matthias J.; Leech, Charlotte K.; Middlemiss, Derek S.; Parkin, Andrew; Thomas, Lynne H.; Wilson, Chick C.; New Journal of Chemistry 34 (2010) 85–; doi:10.1039/b9nj00353c

data_7053278
_publ_section_title
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 Stability and cooperativity of hydrogen bonds in dihydroxybenzoic acids
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_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              85
_journal_paper_doi               10.1039/b9nj00353c
_journal_volume                  34
_journal_year                    2010
_chemical_formula_moiety         'C7 H6 O4'
_chemical_formula_sum            'C7 H6 O4'
_chemical_formula_weight         154.00
_chemical_melting_point          477
_chemical_name_common            '2,5-Dihydroxybenzoic acid'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.43(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.564(3)
_cell_length_b                   4.879(3)
_cell_length_c                   23.3903(11)
_cell_measurement_reflns_used    330
_cell_measurement_temperature    100(2)
_cell_volume                     633.8(5)
_computing_cell_refinement       SXD-2001
_computing_data_collection       SXD-2001
_computing_data_reduction        SXD-2001
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device_type  'SXD time-of-flight LAUE diffraction'
_diffrn_measurement_method       'time-of-flight LAUE diffraction'
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'ISIS spallation source'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.7-6.9
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       64
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            8723
_exptl_crystal_colour            colourless
_exptl_crystal_description       Block
_exptl_crystal_preparation       'recrystallised from acetone solution'
_exptl_crystal_size_max          7
_exptl_crystal_size_mid          3
_exptl_crystal_size_min          1
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.061
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     264
_refine_ls_number_reflns         8723
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0796
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_wR_factor_gt          0.2251
_refine_ls_wR_factor_ref         0.2251
_reflns_number_gt                8723
_reflns_number_total             8723
_cod_data_source_file            b9nj00353c.txt
_cod_data_source_block           25dhoba100k
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_Hall     -P2yn
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7053278