data_4313233
_publ_contact_author
;
    Martin Jansen
    Max-Planck für Festkörperforschung
    Heisenbergstrasse 1
    70569 Stuttgart
    Deutschland
;
_publ_contact_author_email       m.jansen@fkf.mpg.de
_publ_contact_author_fax         '049 711 689-1502'
_publ_contact_author_phone       '049 711 689-1500'
_publ_section_title
;
 Crystal and Molecular Structures of Alkali Oxalates: First Proof of a
 Staggered Oxalate Anion in the Solid State
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1499
_journal_page_last               1507
_journal_paper_doi               10.1021/ic0205536
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C2 K2 O4'
_space_group_IT_number           55
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   10.91176(7)
_cell_length_b                   6.11592(4)
_cell_length_c                   3.440033(24)
_cell_volume                     229.572(3)
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 0.97
_diffrn_radiation_wavelength     0.70003
_pd_block_id                     'Jul 29 14:53:32 |PHASE_1||'
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.005
_pd_meas_2theta_range_max        46.365
_pd_meas_2theta_range_min        5.005
_pd_phase_name                   K~2~C~2~O~4~
_pd_proc_2theta_range_inc        0.005
_pd_proc_2theta_range_max        46.365
_pd_proc_2theta_range_min        5.005
_pd_proc_info_datetime           'Jul 29 14:53:32 2002'
_pd_proc_ls_prof_R_factor        0.0546
_pd_proc_ls_prof_wR_expected     0.0609
_pd_proc_ls_prof_wR_factor       0.0719
_refine_ls_goodness_of_fit_all   1.18
_refine_ls_number_parameters     13
_refine_ls_shift/esd_max         0.07
_refine_ls_shift/esd_mean        0.01
_[local]_cod_data_source_file    ic0205536_3.cif
_[local]_cod_data_source_block   K2C2O4_R_phase_1
_[local]_cod_chemical_formula_sum_orig 'K2 C2 O4'
_cod_database_code               4313233
_cod_database_fobs_code          4313233
_pd_instr_radiation_probe        x-ray
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x+1/2,+y+1/2,+z
+x+1/2,-y+1/2,+z
-x,-y,+z
-x,-y,-z
+x+1/2,-y+1/2,-z
-x+1/2,+y+1/2,-z
+x,+y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
C1 0.43828(20) 1.0699(4) 0.0 1.0 Uiso 0.0195(7) 4
O2 0.45049(13) 1.27287(27) 0.0 1.0 Uiso 0.0268(6) 4
O3 0.34079(16) 0.96392(19) 0.0 1.0 Uiso 0.0190(5) 4
K4 0.34860(6) 0.59497(9) 0.5 1.0 Uiso 0.02141(19) 4
loop_
_atom_type_symbol
_atom_type_number_in_cell
C 4.0
O 8.0
K 4.0
