#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/32/7053278.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7053278
loop_
_publ_author_name
'Adam, Martin S.'
'Gutmann, Matthias J.'
'Leech, Charlotte K.'
'Middlemiss, Derek S.'
'Parkin, Andrew'
'Thomas, Lynne H.'
'Wilson, Chick C.'
_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         154.00
_chemical_melting_point          477
_chemical_name_common            '2,5-Dihydroxybenzoic acid'
_chemical_name_systematic
;
?
;
_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
;
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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
C1 C 0.08379(11) 0.5118(2) 0.10425(3) 0.00997(14) Uani 1 1 d
C2 C 0.29009(12) 0.3452(2) 0.10056(3) 0.01152(15) Uani 1 1 d
O2 O 0.44161(16) 0.3681(3) 0.05798(4) 0.0175(2) Uani 1 1 d
C3 C 0.34092(12) 0.1443(2) 0.14268(3) 0.01270(15) Uani 1 1 d
C4 C 0.19195(12) 0.1132(2) 0.18772(3) 0.01181(14) Uani 1 1 d
C5 C -0.01149(12) 0.2806(2) 0.19164(3) 0.00989(13) Uani 1 1 d
O5 O -0.14979(15) 0.2433(3) 0.23800(4) 0.01272(16) Uani 1 1 d
C6 C -0.06695(11) 0.4774(2) 0.14993(3) 0.00997(14) Uani 1 1 d
C7 C 0.03098(12) 0.7231(2) 0.06028(3) 0.01136(14) Uani 1 1 d
O8 O 0.16544(17) 0.7593(3) 0.02027(4) 0.0164(2) Uani 1 1 d
O9 O -0.16446(16) 0.8703(3) 0.06580(4) 0.01409(18) Uani 1 1 d
H5 H -0.2395(4) 0.4116(6) 0.24524(9) 0.0255(4) Uani 1 1 d
H6 H -0.2262(3) 0.6054(6) 0.15196(10) 0.0271(5) Uani 1 1 d
H1 H -0.1777(4) 1.0084(6) 0.03431(10) 0.0275(4) Uani 1 1 d
H4 H 0.2309(4) -0.0402(6) 0.22055(9) 0.0286(5) Uani 1 1 d
H3 H 0.4996(4) 0.0169(7) 0.13911(11) 0.0309(5) Uani 1 1 d
H2 H 0.3835(4) 0.5237(7) 0.03421(10) 0.0317(5) Uani 1 1 d
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C6 C1 C2 120.05(8)
C6 C1 C7 120.69(7)
C2 C1 C7 119.26(7)
O2 C2 C3 117.86(8)
O2 C2 C1 122.91(9)
C3 C2 C1 119.22(7)
C2 O2 H2 106.43(16)
C4 C3 C2 120.26(7)
C4 C3 H3 121.38(16)
C2 C3 H3 118.36(16)
C3 C4 C5 120.47(8)
C3 C4 H4 120.64(15)
C5 C4 H4 118.89(14)
O5 C5 C6 122.14(8)
O5 C5 C4 117.71(8)
C6 C5 C4 120.14(7)
C5 O5 H5 109.83(16)
C5 C6 C1 119.85(7)
C5 C6 H6 120.88(14)
C1 C6 H6 119.27(14)
O8 C7 O9 122.21(10)
O8 C7 C1 121.36(9)
O9 C7 C1 116.43(8)
C7 O9 H1 108.75(16)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 C6 1.4073(10)
C1 C2 1.4134(12)
C1 C7 1.4730(13)
C2 O2 1.3475(12)
C2 C3 1.4062(13)
O2 H2 0.984(3)
C3 C4 1.3873(11)
C3 H3 1.087(2)
C4 C5 1.4030(12)
C4 H4 1.085(2)
C5 O5 1.3786(11)
C5 C6 1.3905(12)
O5 H5 0.981(3)
C6 H6 1.087(2)
C7 O8 1.2452(12)
C7 O9 1.3161(14)
O9 H1 0.997(3)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5 O5 0.981(3) 1.784(3) 2.7540(15) 169.6(2) 2_455
O9 H1 O8 0.997(3) 1.712(3) 2.7049(17) 173.4(2) 3_575
O2 H2 O8 0.984(3) 1.689(3) 2.573(2) 147.4(2) .
