#------------------------------------------------------------------------------
#$Date: 2012-02-03 19:16:24 +0200 (Fri, 03 Feb 2012) $
#$Revision: 32112 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/46/2014626.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2014626
loop_
_publ_author_name
'Graham Smith '
' Urs D. Wermuth '
' Jonathan M. White '
_publ_section_title
;
Hydrogen bonding in 1:1 proton-transfer compounds of 5-sulfosalicylic
acid with 4-X-substituted anilines (X = F, Cl or Br)
;
_journal_issue 2
_journal_name_full 'Acta Crystallographica Section C'
_journal_page_first o105
_journal_page_last o109
_journal_volume 61
_journal_year 2005
_chemical_formula_iupac 'C6 H7 Cl N +, C7 H5 O6 S -, 0.5H2 O'
_chemical_formula_moiety 'C6 H7 Cl N +, C7 H5 O6 S -, 0.5H2 O'
_chemical_formula_sum 'C13 H13 Cl N O6.5 S'
_chemical_formula_weight 354.77
_chemical_melting_point 512.5(8)
_chemical_name_common
'4-chloroanilinium 5-sulfosalicylate hemihydrate'
_chemical_name_systematic
;
4-chloroanilinium 3-carboxy-4-hydroxybenzenesulfonate hemihydrate
;
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method ' SHELXL97 (Sheldrick, 1997)'
_cell_angle_alpha 90.00
_cell_angle_beta 90.817(12)
_cell_angle_gamma 90.00
_cell_formula_units_Z 8
_cell_length_a 7.455(4)
_cell_length_b 11.849(7)
_cell_length_c 33.848(19)
_cell_measurement_reflns_used 3985
_cell_measurement_temperature 295(2)
_cell_measurement_theta_max 27.56
_cell_measurement_theta_min 2.41
_cell_volume 2990(3)
_computing_cell_refinement SMART
_computing_data_collection 'SMART (Bruker, 2000)'
_computing_data_reduction 'SAINT (Bruker, 1999)'
_computing_molecular_graphics 'PLATON (Spek, 2003)'
_computing_publication_material PLATON
_computing_structure_refinement SHELXTL
_computing_structure_solution 'SHELXTL (Bruker, 1997)'
_diffrn_ambient_temperature 295(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
'Bruker SMART CCD area detector diffractometer'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.7107
_diffrn_reflns_av_R_equivalents 0.0280
_diffrn_reflns_av_sigmaI/netI 0.0353
_diffrn_reflns_limit_h_max 8
_diffrn_reflns_limit_h_min -8
_diffrn_reflns_limit_k_max 10
_diffrn_reflns_limit_k_min -14
_diffrn_reflns_limit_l_max 40
_diffrn_reflns_limit_l_min -39
_diffrn_reflns_number 11861
_diffrn_reflns_theta_full 25.00
_diffrn_reflns_theta_max 25.00
_diffrn_reflns_theta_min 1.82
_diffrn_standards_decay_% 0.0
_diffrn_standards_number 0
_exptl_absorpt_coefficient_mu 0.428
_exptl_absorpt_correction_type none
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.576
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description Block
_exptl_crystal_F_000 1464
_exptl_crystal_size_max 0.45
_exptl_crystal_size_mid 0.30
_exptl_crystal_size_min 0.15
_refine_diff_density_max 0.405
_refine_diff_density_min -0.536
_refine_ls_extinction_method 'none '
_refine_ls_goodness_of_fit_ref 1.207
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 444
_refine_ls_number_reflns 5220
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.207
_refine_ls_R_factor_all 0.0558
_refine_ls_R_factor_gt 0.0486
_refine_ls_shift/su_max 0.009
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0713P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1282
_refine_ls_wR_factor_ref 0.1324
_reflns_number_gt 4133
_reflns_number_total 5220
_reflns_threshold_expression 'I >2\s(I)'
_[local]_cod_data_source_file bm1595.cif
_[local]_cod_data_source_block (II)
_[local]_cod_cif_authors_sg_H-M 'P 21/c'
_[local]_cod_cif_authors_sg_Hall '-P 2ybc '
_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 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
'_chemical_melting_point' value '511.6--513.30 ' was changed to
'512.5(8)' - the average value was taken and precision was estimated.
Adriana Da\