#------------------------------------------------------------------------------
#$Date: 2017-07-20 16:51:01 +0300 (Thu, 20 Jul 2017) $
#$Revision: 198853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/12/2001282.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_2001282
loop_
_publ_author_name
'Zacharias, D. E.'
'Glusker, J. P.'
_publ_section_title
;
 Structure of dipotassium hydrogen citrate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1730
_journal_page_last               1732
_journal_paper_doi               10.1107/S0108270193001477
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C6 H6 O7 2-,2K +'
_chemical_formula_sum            'C6 H6 K2 O7'
_chemical_formula_weight         268.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.090(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   10.757(2)
_cell_length_b                   9.650(2)
_cell_length_c                   18.918(3)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    293
_cell_measurement_theta_max      20.3
_cell_measurement_theta_min      11.2
_cell_volume                     1963.8(6)
_diffrn_measurement_device       'Siemens-Nicolet P3m'
_diffrn_measurement_method
'Variable ω scans of rate 8.37-58.6° min⁻¹'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            7435
_diffrn_reflns_theta_max         42.5
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 92
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.9715
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.855
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.43
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.18
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     160
_refine_ls_number_reflns         5794
_refine_ls_R_factor_obs          0.040
_refine_ls_shift/esd_max         '0.01 for K,O,C; = 0.03 for H'
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;[\s^2^(F)]^-1^; \s(F) = (F/2)[\s^2^(I)/(I)^2^ + \d^2^]^1/2^,
\d = 0.022 (instrumental uncertainty)
;
_refine_ls_wR_factor_obs         0.051
_reflns_number_observed          5794
_reflns_number_total             7076
_reflns_observed_criterion       I>=3.0\s(I)
_cod_data_source_file            cr1033.cif
_cod_data_source_block           cr1033_structure_1_of_1
_cod_depositor_comments
;
 Correcting space group symmetry operation list:
 1) Removing duplicate symmetry operations:
    0.5-x,y-0.5,0.5-z
 2) Adding symmetry operations that are required by the '-C 2yc' space group:
    -x,-y,-z

 Adding the space group number.

 Antanas Vaitkus,
 2017-07-20
;
_cod_original_cell_volume        1963.8(7)
_cod_database_code               2001282
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
0.5-x,0.5+y,0.5-z
x-0.5,0.5+y,z
-x,y,0.5-z
0.5-x,0.5-y,1-z
x,-y,z-0.5
x-0.5,0.5-y,z-0.5
-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
K(1) .099500(10) .15838(2) .054330(10) .02226(6)
K(2) .118090(10) .45186(2) .421580(10) .02280(7)
O(1) .47091(7) .17182(8) .45900(4) .0262(2)
O(2) .38160(10) .37876(8) .44567(4) .0344(3)
O(3) .35790(9) -.03440(10) .23426(4) .0353(3)
O(4) .23060(10) .09590(10) .17292(4) .0476(4)
O(5) .38391(7) -.09826(7) .36031(3) .0250(2)
O(6) .26882(7) -.07047(8) .45697(3) .0270(2)
O(7) .15748(6) .15731(8) .41045(3) .0256(2)
C(1) .40713(8) .25795(8) .42492(4) .0200(2)
C(2) .35323(8) .21008(8) .35418(4) .0213(2)
C(3) .25003(7) .10113(8) .36535(3) .0186(2)
C(4) .18244(8) .07070(10) .29494(4) .0273(3)
C(5) .26060(10) .04630(10) .22952(4) .0279(3)
C(6) .30416(7) -.03302(8) .39770(4) .0190(2)
H(O3) .371(4) -.062(4) .284(2) 0.071(9)
H(O7) .165(2) .125(3) .4520(10) 0.034(5)
H(1C2) .319(2) .289(2) .3300(10) ?
H(2C2) .422(2) .174(2) .3260(10) ?
H(1C4) .126(2) -.011(2) .3020(10) ?
H(2C4) .129(2) .141(2) .2850(10) ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O(1) C(1) O(2) 124.90(10) yes
O(1) C(1) C(2) 117.10(10) yes
O(2) C(1) C(2) 118.00(10) yes
C(1) C(2) C(3) 111.00(10) yes
O(7) C(3) C(2) 109.10(10) yes
O(7) C(3) C(4) 105.10(10) yes
O(7) C(3) C(6) 110.20(10) yes
C(2) C(3) C(4) 110.40(10) yes
C(2) C(3) C(6) 110.70(10) yes
C(4) C(3) C(6) 111.00(10) yes
C(3) C(4) C(5) 118.20(10) yes
O(3) C(5) O(4) 120.40(10) yes
O(3) C(5) C(4) 118.80(10) yes
O(4) C(5) C(4) 120.80(10) yes
O(5) C(6) O(6) 124.40(10) yes
O(5) C(6) C(3) 116.50(10) yes
O(6) C(6) C(3) 119.10(10) 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
O(1) C(1) . . 1.2550(10) yes
O(2) C(1) . . 1.2610(10) yes
O(3) C(5) . . 1.308(2) yes
O(4) C(5) . . 1.216(2) yes
O(5) C(6) . . 1.2780(10) yes
O(6) C(6) . . 1.2380(10) yes
O(7) C(3) . . 1.4200(10) yes
C(1) C(2) . . 1.5290(10) yes
C(2) C(3) . . 1.5440(10) yes
C(3) C(4) . . 1.5450(10) yes
C(3) C(6) . . 1.5450(10) yes
C(4) C(5) . . 1.5160(10) yes
O(3) H(O3) . . 1.00(3) yes
O(7) H(O7) . . 0.84(2) yes
C(2) H(1C2) . . 0.96(2) no
C(2) H(2C2) . . 0.97(2) no
C(4) H(1C4) . . 1.01(2) no
C(4) H(2C4) . . 0.91(2) no
K(1) O(2) . 5 2.706 yes
K(1) O(4) . 1 2.716 yes
K(1) O(6) . 7 2.728 yes
K(1) O(1) . 8 2.801 yes
K(1) O(7) . 4 2.845 yes
K(1) O(5) . 2 2.856 yes
K(1) O(6) . 2 2.983 yes
K(1) O(2) . 8 3.136 yes
K(2) O(1) . 6 2.730 yes
K(2) O(1) . 3 2.742 yes
K(2) O(4) . 2 2.790 yes
K(2) O(5) . 3 2.813 yes
K(2) O(6) . 6 2.839 yes
K(2) O(7) . 1 2.882 yes
K(2) O(2) . 1 2.955 yes
K(2) O(3) . 2 2.963 yes
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
O(1) C(1) C(2) C(3) 69.50(10)
O(2) C(1) C(2) C(3) -108.60(10)
C(1) C(2) C(3) O(7) 56.00(10)
C(1) C(2) C(3) C(4) 171.10(10)
C(1) C(2) C(3) C(6) -65.50(10)
O(7) C(3) C(4) C(5) 163.80(10)
C(2) C(3) C(4) C(5) 46.30(10)
C(6) C(3) C(4) C(5) -77.00(10)
O(7) C(3) C(6) O(5) 176.30(10)
O(7) C(3) C(6) O(6) -3.70(10)
C(2) C(3) C(6) O(5) -62.90(10)
C(2) C(3) C(6) O(6) 117.10(10)
C(4) C(3) C(6) O(5) 60.20(10)
C(4) C(3) C(6) O(6) -119.90(10)
C(3) C(4) C(5) O(3) 44.70(10)
C(3) C(4) C(5) O(4) -138.40(10)
H(O7) O(7) C(3) C(2) -103(2)
H(O7) O(7) C(3) C(4) 139(2)
H(O7) O(7) C(3) C(6) 19(2)
