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#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/33/2103333.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_2103333
loop_
_publ_author_name
'Olovsson, I.'
'Ptasiewicz-Bak, H.'
'Gustafsson, T.'
'Majerz, I.'
_publ_section_title
;
 Asymmetric hydrogen bonds in centrosymmetric environment. II. Neutron
 study of very short hydrogen bonds in potassium hydrogen
 dichloromaleate at 90K and 170K
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              627
_journal_page_last               631
_journal_paper_doi               10.1107/S0108768102004858
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'K2 Cl4 O8 C8 H2'
_chemical_formula_sum            'C8 H2 Cl4 K2 O8'
_chemical_formula_weight         446.1
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_type_scat_source           Sears(1992)
_cell_angle_alpha                81.24(4)
_cell_angle_beta                 85.17(4)
_cell_angle_gamma                89.16(4)
_cell_formula_units_Z            1
_cell_length_a                   5.031(3)
_cell_length_b                   7.827(4)
_cell_length_c                   8.835(5)
_cell_measurement_temperature    90
_cell_volume                     342.6(3)
_computing_cell_refinement
'STOE 4-circle X-ray Diffractometer Control Program'
_computing_data_collection       'Aracor Diffractometer Control Program'
_computing_data_reduction        'ARACOR-DATRED vers. 950320'
_computing_structure_refinement  'UPALS Lundgren (1982)'
_diffrn_measurement_device       'Huber-Aracor 400 mm diameter four-circle'
_diffrn_measurement_method       θ-2θ
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.207
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1880
_diffrn_reflns_theta_max         52
_diffrn_standards_decay_%        stable
_diffrn_standards_interval_count 33
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.9162
_exptl_absorpt_correction_T_min  0.7019
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'gaussian (Coppens, Leiserowitz & Rabinovich, 1965)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.162
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'plate with 6 faces'
_exptl_crystal_size_max          4.2
_exptl_crystal_size_mid          3.5
_exptl_crystal_size_min          1.0
_refine_diff_density_max         0.04
_refine_diff_density_min         -0.04
_refine_ls_extinction_coef       7038.3
_refine_ls_extinction_method
'Lorentzian type I isotropic (Becker & Coppens, 1974, 1975)'
_refine_ls_goodness_of_fit_ref   1.0846
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1457
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.05
_refine_ls_structure_factor_coef Fsqd
_refine_ls_wR_factor_ref         0.0801
_reflns_number_gt                1457
_reflns_number_total             1580
_reflns_threshold_expression     Fₒ²>3σ(Fₒ²)
_cod_data_source_file            os0089.cif
_cod_data_source_block           2
_cod_original_cell_volume        342.6(2)
_cod_database_code               2103333
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
K .3018(3) -.1558(2) .6241(2) .0100(6) Uequi
Cl1 .47320(10) -.24490(10) .05950(10) .0097(3) Uequi
Cl2 .13590(10) -.57120(10) .20250(10) .0125(3) Uequi
O1 .2353(2) -.00210(10) .33420(10) .0112(4) Uequi
O2 .0253(2) .05010(10) .12200(10) .0094(4) Uequi
O3 -.2506(2) -.22050(10) .40220(10) .0101(4) Uequi
O4 -.2970(2) -.50650(10) .41490(10) .0102(4) Uequi
C1 .15070(10) -.04960(10) .22160(10) .0070(3) Uequi
C2 .20300(10) -.23230(10) .18930(10) .0070(3) Uequi
C3 .05740(10) -.37120(10) .25220(10) .0072(3) Uequi
C4 -.18180(10) -.36050(10) .36540(10) .0070(3) Uequi
H2 -.0079(18) .0095(11) -.0148(8) .0160(11) Uequi
H4 -.5221(16) -.4924(11) .5089(9) .0175(11) Uequi
K1 -.3018(3) .1558(2) -.6241(2) .0100(6) Uequi
Cl11 -.47320(10) .24490(10) -.05950(10) .0097(3) Uequi
Cl21 -.13590(10) .57120(10) -.20250(10) .0125(3) Uequi
O11 -.2353(2) .00210(10) -.33420(10) .0112(4) Uequi
O21 -.0253(2) -.05010(10) -.12200(10) .0094(4) Uequi
O31 .2506(2) .22050(10) -.40220(10) .0101(4) Uequi
O41 .2970(2) .50650(10) -.41490(10) .0102(4) Uequi
C11 -.15070(10) .04960(10) -.22160(10) .0070(3) Uequi
C21 -.20300(10) .23230(10) -.18930(10) .0070(3) Uequi
C31 -.05740(10) .37120(10) -.25220(10) .0072(3) Uequi
C41 .18180(10) .36050(10) -.36540(10) .0070(3) Uequi
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle
_geom_angle_publ_flag
O1 C1 O2 . 123.50(10) yes
O1 C1 C2 . 120.20(10) yes
O2 C1 C2 . 116.30(10) yes
C1 C2 C3 . 125.20(10) yes
C1 C2 Cl1 . 112.50(10) yes
Cl1 C2 C3 . 122.40(10) yes
C2 C3 Cl2 . 120.30(10) yes
Cl2 C3 C4 . 117.20(10) yes
C2 C3 C4 . 122.50(10) yes
C3 C4 O3 . 119.90(10) yes
C3 C4 O4 . 114.20(10) yes
O3 C4 O4 . 125.90(10) yes
H2 O2 C1 . 121.9(4) yes
H2 O21 C11 . 111.7(4) yes
H4 O4 C4 . 113.2(4) yes
H4 O41 C41 1_664 118.3(5) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
K O1 . . 2.704(2) yes
K O41 . 1_546 2.717(2) yes
Cl1 C2 . . 1.7150(10) yes
Cl2 C3 . . 1.7210(10) yes
O1 C1 . . 1.2240(10) yes
O2 C1 . . 1.2850(10) yes
O3 C4 . . 1.2260(10) yes
O4 C4 . . 1.2880(10) yes
C1 C2 . . 1.5150(10) yes
C2 C3 . . 1.3410(10) yes
C3 C4 . . 1.5090(10) yes
O2 H2 . . 1.320(7) yes
O21 H2 . . 1.127(8) yes
O4 H4 . . 1.358(8) yes
O41 H4 1_446 . 1.087(8) yes
