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_7053271
_publ_section_title
;
 Stability and cooperativity of hydrogen bonds in dihydroxybenzoic acids
;
_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         154.12
_chemical_name_systematic        '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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 92.760(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.6215(6)
_cell_length_b                   4.8939(6)
_cell_length_c                   23.492(2)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     645.54(12)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'Nonius (1997-2001). COLLECT.'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP (Farrugia, 1997), Mercury (McRae, 2006)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      250(2)
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0917
_diffrn_reflns_av_unetI/netI     0.1097
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            5664
_diffrn_reflns_theta_full        30.04
_diffrn_reflns_theta_max         30.04
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.133
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             320
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.019(6)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         1727
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1685
_refine_ls_R_factor_gt           0.0678
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0511P)^2^+0.6843P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1744
_reflns_number_gt                803
_reflns_number_total             1727
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            b9nj00353c.txt
_cod_data_source_block           25dhoba250kxray
_cod_depositor_comments
;
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_cell_volume        645.53(12)
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_database_code               7053271