#------------------------------------------------------------------------------
#$Date: 2016-02-19 15:29:56 +0100 (vie 19 de feb de 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/41/2004137.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_2004137
loop_
_publ_author_name
'Boese, R.'
'Bläser, D.'
'Latz, R.'
'Piennisch, M.'
_publ_section_title
;
 Dipotassium <small>L</small>-Tartrate Semihydrate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2227
_journal_page_last               2229
_journal_paper_doi               10.1107/S010827019500566X
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C4 H5 K2 O6.5'
_chemical_formula_weight         235.28
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'I 2y'
_symmetry_space_group_name_H-M   'I 1 2 1'
_atom_type_scat_source           'SHELXTL-Plus (Sheldrick, 1991)'
_cell_angle_alpha                90
_cell_angle_beta                 104.62(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.551(2)
_cell_length_b                   5.0137(10)
_cell_length_c                   12.700(2)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    135
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     773.3(2)
_computing_cell_refinement
'Siemens P4 X-ray four-circle diffractometer software'
_computing_data_collection
'Siemens P4 X-ray four-circle diffractometer software'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1991)'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXTL-Plus
_computing_structure_refinement  SHELXTL-Plus
_computing_structure_solution    SHELXTL-Plus
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       Wyckoff
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3381
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.22
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.017
_exptl_crystal_density_meas      '1.987 (McCrone & Bond, 1948)'
_exptl_crystal_description       'Transparent cuboid'
_exptl_crystal_size_max          0.83
_exptl_crystal_size_mid          0.69
_exptl_crystal_size_min          0.47
_refine_diff_density_max         1.32
_refine_diff_density_min         -0.60
_refine_ls_extinction_coef       0.0045
_refine_ls_extinction_method
'F^*^ = Fc/[(1 + 0.002\cFc²)/sin2θ]^1/4^'
_refine_ls_goodness_of_fit_obs   1.0505
_refine_ls_hydrogen_treatment
'H atom refinement of positional parameters and isotropic U'
_refine_ls_number_parameters     135
_refine_ls_number_reflns         2232
_refine_ls_R_factor_obs          0.0339
_refine_ls_shift/esd_max         0.0141
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fₒ)+0.0015Fₒ²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0341
_reflns_number_observed          2232
_reflns_number_total             2251
_reflns_observed_criterion       F~o~>4\s(F~o~)
_cod_data_source_file            jz1050.cif
_cod_data_source_block           jz1050a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' 1/[\s^2^(F~o~)+0.0015F~o~^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(F~o~)+0.0015F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        773.2(3)
_cod_original_sg_symbol_H-M      'I 2'
_cod_database_code               2004137
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
K1 .99997(3) .5 .65842(3) .02370(10)
K2 .72990(3) 1.03407(12) .62006(2) .02270(10)
C1 .46097(11) .5308(4) .32945(11) .0190(4)
C2 .57391(12) .6065(4) .40429(12) .0191(4)
C3 .66911(13) .5101(4) .35925(12) .0190(4)
C4 .77554(12) .6014(4) .44105(12) .0204(4)
O1 .44014(10) .2868(3) .31639(11) .0261(4)
O2 .39808(9) .7165(3) .28795(10) .0220(3)
O3 .58556(11) .8858(3) .42287(11) .0262(4)
O4 .65726(11) .6137(3) .25300(9) .0257(4)
O5 .78938(10) .5182(2) .53652(9) .0262(3)
O6 .83983(11) .7569(3) .40875(10) .0272(4)
O7 .5 .6231(5) 0 .0313(6)
H2 .5761(17) .505(6) .4680(17) .16(5)
H3 .673(2) .301(7) .363(2) .30(6)
H3A .5275(19) .949(7) .3885(18) .22(5)
H4 .674(2) .491(9) .216(3) .55(9)
H7 .5503(18) .532(7) .025(2) .30(6)
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_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 C1 O2 . . 125.70(10) yes
O2 C1 C2 . . 117.5(2) yes
O1 C1 C2 . . 116.80(10) yes
C3 C2 O3 . . 108.50(10) yes
C1 C2 O3 . . 112.60(10) yes
C1 C2 C3 . . 112.10(10) yes
K2 O3 C2 . . 115.30(10) yes
K1 O5 C4 . . 116.20(10) yes
C4 O5 K2 . 1_545 131.70(10) yes
C1 O2 K2 . 3_444 111.10(10) yes
C1 O2 K1 . 3_454 107.50(10) yes
K2 O5 C4 . . 94.00(10) yes
O5 C4 O6 . . 125.20(10) yes
O6 C4 C3 . . 118.80(10) yes
O5 C4 C3 . . 116.0(2) yes
C2 C3 O4 . . 109.60(10) yes
O4 C3 C4 . . 113.40(10) yes
C2 C3 C4 . . 106.30(10) yes
K1 O4 C3 3_454 . 123.60(10) yes
C4 O6 K1 . 2_756 113.30(10) yes
C1 O1 K2 . 2_646 123.90(10) yes
C1 O1 K1 . 3_444 121.70(10) yes
C1 O2 K2 . 2_656 129.30(10) yes
O5 K1 O6 . 2_756 120.00(10) no
K2 C4 C3 . . 112.90(10) no
K2 C4 O6 . . 93.10(10) no
K2 O5 K2 . 1_545 120.10(10) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 O1 . 1.253(2) yes
C1 O2 . 1.248(2) yes
C1 C2 . 1.542(2) yes
C2 O3 . 1.421(2) yes
C2 C3 . 1.528(2) yes
O5 K1 . 2.7060(10) yes
O3 K2 . 2.7950(10) yes
O1 K1 3_444 2.723(2) yes
O1 K2 2_646 2.771(2) yes
O6 K1 2_756 2.701(2) yes
O7 K1 3_454 2.760(2) yes
O7 K1 4_655 2.760(2) yes
C4 O6 . 1.263(2) yes
C4 O5 . 1.252(2) yes
C3 C4 . 1.540(2) yes
C3 O4 . 1.418(2) yes
O5 K2 1_545 2.824(2) yes
O5 K2 . 2.962(2) yes
O2 K2 3_444 2.7500(10) yes
O2 K1 3_454 2.724(2) yes
O2 K2 2_656 2.725(2) yes
O4 K1 4_655 2.810(2) yes
C1 K1 3_454 3.320(2) no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
O1 C1 C2 O3 -174.00(10) yes
O2 C1 C2 O3 5.4(2) yes
O2 C1 C2 C3 -117.2(2) yes
O1 C1 C2 C3 63.3(2) yes
C1 C2 C3 C4 179.50(10) yes
O4 C3 C4 O5 179.1(2) yes
O4 C3 C4 O6 0.9(2) yes
C2 C3 C4 O6 -119.6(2) yes
C2 C3 C4 O5 58.6(2) yes
O3 C2 C3 O4 -68.5(2) yes
