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#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2005711.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_2005711
_journal_name_full  'Acta Crystallographica'
_journal_year       1996
_journal_volume    	C52
_journal_page_first    	3057
_journal_page_last    	3062
_publ_section_title    	
;
Two- and Three-Dimensional Hydrogen-Bonding Networks in the
Structures of 4,4'-Dihydroxybenzophenone and 4,4'-Thiodiphenol
;
_chemical_formula_moiety    	'C12 H10 O2 S'
_chemical_formula_sum    	'C12 H10 O2 S'
_chemical_formula_structural 	'(H O C6 H4)2 S'
_chemical_formula_weight    	218.26
_symmetry_cell_setting    	monoclinic
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'
_symmetry_space_group_name_H-M    	'P 21/n'
_cell_length_a    	5.5808(8)
_cell_length_b    	21.128(3)
_cell_length_c    	8.8006(12)
_cell_angle_alpha    	90.00
_cell_angle_beta    	93.192(10)
_cell_angle_gamma    	90.00
_cell_volume    	1036.1(2)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.399
_cell_measurement_temperature    	294(1)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
    S1 1 0.10327(15) 0.29058(4) 0.36646(13) 0.0612(4)
    O1 1 0.5863(4) 0.04138(9) 0.3951(3) 0.0655(8)
    O2 1 0.8143(4) 0.49949(10) 0.3856(2) 0.0551(7)
    C11 1 0.2679(5) 0.21882(14) 0.3813(4) 0.0389(9)
    C12 1 0.1731(5) 0.17071(15) 0.4652(4) 0.0457(9)
    C13 1 0.2767(6) 0.11133(14) 0.4682(4) 0.0467(9)
    C14 1 0.4799(6) 0.10030(15) 0.3917(4) 0.0409(9)
    C15 1 0.5797(5) 0.14836(14) 0.3104(4) 0.0443(9)
    C16 1 0.4717(5) 0.20701(14) 0.3044(4) 0.0449(9)
    C21 1 0.3263(5) 0.35069(14) 0.3744(4) 0.0393(9)
    C22 1 0.2933(5) 0.40177(15) 0.2780(4) 0.0439(9)
    C23 1 0.4523(6) 0.45232(14) 0.2844(4) 0.0461(10)
    C24 1 0.6492(5) 0.45055(14) 0.3850(4) 0.0384(9)
    C25 1 0.6834(5) 0.40010(14) 0.4824(4) 0.0430(9)
    C26 1 0.5207(6) 0.35070(15) 0.4781(4) 0.0475(9)
    H1A 0.50 0.5037 0.0166 0.4414 0.098
    H1B 0.50 0.5973 0.0285 0.3079 0.098
    H2A 0.50 0.9486 0.4856 0.4088 0.083
    H2B 0.50 0.7789 0.5263 0.4478 0.083
    H12 1 0.0384 0.17831 0.5201 0.055
    H13 1 0.2084 0.07876 0.5222 0.056
    H15 1 0.7191 0.14127 0.2598 0.053
    H16 1 0.5373 0.23912 0.2476 0.054
    H22 1 0.1626 0.40237 0.2077 0.053
    H23 1 0.4256 0.48713 0.2210 0.055
    H25 1 0.8161 0.39918 0.5512 0.052
    H26 1 0.5426 0.31715 0.5459 0.057