#------------------------------------------------------------------------------
#$Date: 2023-05-06 13:43:59 +0300 (Sat, 06 May 2023) $
#$Revision: 283575 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/42/2244221.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_2244221
loop_
_publ_author_name
'Clulow, Rebecca'
'Lightfoot, Philip'
_publ_section_title
;
 Syntheses and crystal structures of three novel oxalate coordination
 compounds:
 Rb₂Co(C₂O₄)₂·4H₂O,
 Rb₂CoCl₂(C₂O₄) and
 K₂Li₂Cu(C₂O₄)₃·2H₂O.
;
_journal_coeditor_code           WM5668
_journal_issue                   'Pt 4'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              267
_journal_page_last               271
_journal_paper_doi               10.1107/S2056989023001822
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'K2 [Li2 Cu (C2 O4)3], 2H2 O'
_chemical_formula_sum            'C6 H4 Cu K2 Li2 O14'
_chemical_formula_weight         455.71
_chemical_name_common
;
Dipotassium dilithium copper(II) tris(oxalate) dihydrate
;
_chemical_name_systematic
;
Poly[dipotassium [tri-μ-oxalatocopper(II)dilithium] dihydrate]
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                101.327(11)
_cell_angle_beta                 91.723(11)
_cell_angle_gamma                113.563(11)
_cell_formula_units_Z            1
_cell_length_a                   6.1847(4)
_cell_length_b                   7.2575(5)
_cell_length_c                   8.1795(5)
_cell_measurement_reflns_used    888
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_cell_volume                     327.56(5)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2015)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2015)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2015)
;
_computing_molecular_graphics
;
Ortep for Windows (Farrugia, 2012)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Mercury2 (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0951
_diffrn_reflns_av_unetI/netI     0.1075
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3403
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.542
_diffrn_reflns_theta_min         2.558
_diffrn_source                   'Sealed Tube'
_exptl_absorpt_coefficient_mu    2.385
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al.,  2015)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             225
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.034
_refine_diff_density_min         -1.009
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         1500
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.935
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0439P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1144
_reflns_number_gt                1077
_reflns_number_total             1500
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            wm5668sup1.cif
_cod_data_source_block           III
_cod_depositor_comments
'Adding full bibliography for 2244219--2244221.cif.'
_cod_database_code               2244221
_cod_database_fobs_code          2244221
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 1.000000 1.000000 1.000000 0.0141(2) Uani d 1 . .
K K1 0.53561(17) 0.08774(15) 0.80051(12) 0.0182(2) Uani d 1 . .
O O1 1.1046(5) 0.7828(4) 0.9188(4) 0.0139(6) Uani d 1 . .
O O2 0.6795(5) 0.7931(5) 0.9232(4) 0.0139(6) Uani d 1 . .
O O3 0.9423(5) 0.4577(5) 0.7685(4) 0.0166(7) Uani d 1 . .
O O4 0.5056(5) 0.4613(4) 0.7870(4) 0.0168(7) Uani d 1 . .
O O5 0.1518(5) 0.2387(4) 0.4512(4) 0.0174(7) Uani d 1 . .
O O6 -0.0303(6) -0.0777(5) 0.2817(4) 0.0194(7) Uani d 1 . .
O O7A 0.3910(18) -0.2142(15) 0.5335(14) 0.028(2) Uani d 0.5 . .
O O7B 0.3555(18) -0.3016(16) 0.5653(14) 0.027(2) Uani d 0.5 . .
C C1 0.9305(7) 0.6178(6) 0.8431(5) 0.0125(8) Uani d 1 . .
C C2 0.6818(7) 0.6206(6) 0.8495(5) 0.0129(8) Uani d 1 . .
C C3 0.0359(7) 0.0482(6) 0.4216(6) 0.0138(8) Uani d 1 . .
Li Li1 0.1867(13) 0.3767(13) 0.6931(10) 0.0205(17) Uani d 1 . .
H H1 0.481(15) -0.288(12) 0.557(10) 0.06(3) Uiso d 1 . .
H H2 0.283(15) -0.343(13) 0.491(11) 0.07(3) Uiso d 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O2 Cu1 O2 . 2_777 180.0 ?
O2 Cu1 O1 . 2_777 93.40(12) ?
O2 Cu1 O1 2_777 2_777 86.60(12) ?
O2 Cu1 O1 . . 86.60(12) ?
O2 Cu1 O1 2_777 . 93.40(12) ?
O1 Cu1 O1 2_777 . 180.00(9) ?
O7A K1 O4 . . 119.6(2) ?
O7A K1 O2 . 2_667 134.7(2) ?
O4 K1 O2 . 2_667 70.35(9) ?
O7A K1 O7B . . 13.6(3) ?
O4 K1 O7B . . 131.3(3) ?
O2 K1 O7B 2_667 . 127.0(2) ?
O7A K1 O1 . 2_767 133.6(2) ?
O4 K1 O1 . 2_767 101.72(9) ?
O2 K1 O1 2_667 2_767 76.43(9) ?
O7B K1 O1 . 2_767 125.6(2) ?
O7A K1 O3 . . 114.9(3) ?
O4 K1 O3 . . 56.61(8) ?
O2 K1 O3 2_667 . 106.84(9) ?
O7B K1 O3 . . 125.5(2) ?
O1 K1 O3 2_767 . 70.04(9) ?
O7A K1 O2 . 1_545 80.2(2) ?
O4 K1 O2 . 1_545 159.58(9) ?
O2 K1 O2 2_667 1_545 100.05(8) ?
O7B K1 O2 . 1_545 69.0(2) ?
O1 K1 O2 2_767 1_545 57.99(8) ?
O3 K1 O2 . 1_545 112.41(9) ?
O7A K1 O1 . 1_445 80.5(3) ?
O4 K1 O1 . 1_445 113.85(9) ?
O2 K1 O1 2_667 1_445 57.50(8) ?
O7B K1 O1 . 1_445 70.1(2) ?
O1 K1 O1 2_767 1_445 102.44(8) ?
O3 K1 O1 . 1_445 164.28(9) ?
O2 K1 O1 1_545 1_445 72.19(8) ?
O7A K1 O7A . 2_656 64.2(4) ?
O4 K1 O7A . 2_656 64.04(18) ?
O2 K1 O7A 2_667 2_656 132.00(18) ?
O7B K1 O7A . 2_656 77.7(4) ?
O1 K1 O7A 2_767 2_656 126.0(2) ?
O3 K1 O7A . 2_656 58.7(2) ?
O2 K1 O7A 1_545 2_656 127.94(18) ?
O1 K1 O7A 1_445 2_656 131.4(2) ?
O7A K1 O6 . 2_556 82.2(2) ?
O4 K1 O6 . 2_556 61.81(9) ?
O2 K1 O6 2_667 2_556 63.59(8) ?
O7B K1 O6 . 2_556 84.8(2) ?
O1 K1 O6 2_767 2_556 139.77(9) ?
O3 K1 O6 . 2_556 116.35(9) ?
O2 K1 O6 1_545 2_556 131.16(9) ?
O1 K1 O6 1_445 2_556 60.12(8) ?
O7A K1 O6 2_656 2_556 81.9(2) ?
O7A K1 O6 . 2_656 80.2(2) ?
O4 K1 O6 . 2_656 114.08(9) ?
O2 K1 O6 2_667 2_656 139.69(9) ?
O7B K1 O6 . 2_656 82.0(2) ?
O1 K1 O6 2_767 2_656 63.34(8) ?
O3 K1 O6 . 2_656 58.18(8) ?
O2 K1 O6 1_545 2_656 61.26(8) ?
O1 K1 O6 1_445 2_656 131.85(9) ?
O7A K1 O6 2_656 2_656 75.66(19) ?
O6 K1 O6 2_556 2_656 155.90(12) ?
C1 O1 Cu1 . . 110.8(3) ?
C1 O1 K1 . 2_767 137.7(3) ?
Cu1 O1 K1 . 2_767 94.37(11) ?
C1 O1 K1 . 1_665 133.0(3) ?
Cu1 O1 K1 . 1_665 90.46(11) ?
K1 O1 K1 2_767 1_665 77.56(8) ?
C2 O2 Cu1 . . 110.7(3) ?
C2 O2 K1 . 2_667 133.6(3) ?
Cu1 O2 K1 . 2_667 97.23(11) ?
C2 O2 K1 . 1_565 132.4(3) ?
Cu1 O2 K1 . 1_565 92.37(11) ?
K1 O2 K1 2_667 1_565 79.95(8) ?
C1 O3 Li1 . 1_655 136.6(4) ?
C1 O3 K1 . . 112.5(3) ?
Li1 O3 K1 1_655 . 107.9(3) ?
C2 O4 Li1 . . 139.7(4) ?
C2 O4 K1 . . 116.4(3) ?
Li1 O4 K1 . . 103.7(3) ?
C3 O5 Li1 . . 113.3(4) ?
C3 O6 Li1 . 2_556 111.7(4) ?
C3 O6 K1 . 2_556 100.4(3) ?
Li1 O6 K1 2_556 2_556 89.8(2) ?
C3 O6 K1 . 2_656 99.4(3) ?
Li1 O6 K1 2_556 2_656 95.6(2) ?
K1 O6 K1 2_556 2_656 155.90(12) ?
K1 O7A K1 . 2_656 115.8(4) ?
K1 O7A H1 . . 100(5) ?
K1 O7A H1 2_656 . 113(5) ?
K1 O7A H2 . . 144(6) ?
K1 O7A H2 2_656 . 96(6) ?
H1 O7A H2 . . 81(7) ?
K1 O7B H1 . . 89(6) ?
K1 O7B H2 . . 135(8) ?
H1 O7B H2 . . 113(9) ?
O3 C1 O1 . . 126.1(4) ?
O3 C1 C2 . . 118.0(4) ?
O1 C1 C2 . . 115.9(4) ?
O4 C2 O2 . . 125.6(4) ?
O4 C2 C1 . . 118.7(4) ?
O2 C2 C1 . . 115.7(3) ?
O5 C3 O6 . . 128.1(4) ?
O5 C3 C3 . 2_556 116.4(5) ?
O6 C3 C3 . 2_556 115.6(5) ?
O4 Li1 O3 . 1_455 131.6(5) ?
O4 Li1 O5 . . 108.5(4) ?
O3 Li1 O5 1_455 . 117.8(4) ?
O4 Li1 O6 . 2_556 102.2(4) ?
O3 Li1 O6 1_455 2_556 97.4(4) ?
O5 Li1 O6 . 2_556 82.4(3) ?
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
Cu1 O2 . 1.938(3) ?
Cu1 O2 2_777 1.938(3) ?
Cu1 O1 2_777 1.942(3) ?
Cu1 O1 . 1.942(3) ?
K1 O7A . 2.609(10) ?
K1 O4 . 2.814(3) ?
K1 O2 2_667 2.821(3) ?
K1 O7B . 2.854(10) ?
K1 O1 2_767 2.878(3) ?
K1 O3 . 2.919(3) ?
K1 O2 1_545 2.946(3) ?
K1 O1 1_445 3.036(3) ?
K1 O7A 2_656 3.039(12) ?
K1 O6 2_556 3.146(3) ?
K1 O6 2_656 3.178(3) ?
O1 C1 . 1.271(5) ?
O2 C2 . 1.284(5) ?
O3 C1 . 1.233(5) ?
O3 Li1 1_655 1.907(8) ?
O4 C2 . 1.230(5) ?
O4 Li1 . 1.901(8) ?
O5 C3 . 1.245(5) ?
O5 Li1 . 1.997(9) ?
O6 C3 . 1.255(5) ?
O6 Li1 2_556 2.049(9) ?
O7A H1 . 0.95(8) ?
O7A H2 . 0.89(9) ?
O7B H1 . 0.75(8) ?
O7B H2 . 0.68(9) ?
C1 C2 . 1.549(6) ?
C3 C3 2_556 1.571(9) ?
