# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_KEu(CO3)2
_database_code_depnum_ccdc_archive 'CCDC 2058190'
loop_
_audit_author_name
_audit_author_address
'Yuan Lin'
;Fujian Normal University
China
;
_audit_update_record             
;
2022-07-15 deposited with the CCDC.	2022-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 Eu2 K2 O12'
_chemical_formula_weight         622.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   8.5882(3)
_cell_length_b                   9.6029(3)
_cell_length_c                   6.9976(2)
_cell_angle_alpha                90
_cell_angle_beta                 111.297(4)
_cell_angle_gamma                90
_cell_volume                     537.69(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2269
_cell_measurement_theta_min      4.2460
_cell_measurement_theta_max      28.4850

_exptl_crystal_description       partical-like
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.843
_exptl_crystal_F_000             568
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    12.400
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.71419
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2927
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.314
_diffrn_reflns_theta_max         24.993
_diffrn_reflns_theta_full        24.993
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             478
_reflns_number_gt                469
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0223P)²+0.4605P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0099(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         478
_refine_ls_number_parameters     48
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0159
_refine_ls_R_factor_gt           0.0156
_refine_ls_wR_factor_ref         0.0407
_refine_ls_wR_factor_gt          0.0406
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_restrained_S_all      1.128
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.5000 0.40081(3) 0.2500 0.01003(18) Uani 1 2 d S T P . .
K1 K 0.0000 0.37797(15) 0.2500 0.0205(3) Uani 1 2 d S T P . .
C1 C 0.2661(5) 0.6212(5) 0.2399(6) 0.0107(10) Uani 1 1 d . . . . .
O1 O 0.2307(3) 0.5172(3) 0.1156(4) 0.0165(6) Uani 1 1 d . . . . .
O2 O 0.4118(4) 0.6177(3) 0.3902(5) 0.0147(7) Uani 1 1 d . . . . .
O3 O 0.1715(4) 0.7236(4) 0.2184(5) 0.0260(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O3 2.313(3) 4_545 ?
Eu1 O3 2.313(3) 3_545 ?
Eu1 O2 2.358(3) 6_565 ?
Eu1 O2 2.358(3) 5_666 ?
Eu1 O1 2.429(3) . ?
Eu1 O1 2.429(3) 2_655 ?
Eu1 O2 2.532(3) 2_655 ?
Eu1 O2 2.532(3) . ?
Eu1 C1 2.901(5) 2_655 ?
Eu1 C1 2.901(5) . ?
Eu1 Eu1 3.9838(3) 5_666 ?
Eu1 Eu1 3.9838(3) 5_665 ?
K1 O1 2.793(3) 6_566 ?
K1 O1 2.793(3) 5_565 ?
K1 O1 2.820(3) . ?
K1 O1 2.820(3) 2 ?
K1 O2 2.885(3) 4_545 ?
K1 O2 2.885(3) 3_445 ?
K1 O3 3.123(4) 3_445 ?
K1 O3 3.123(4) 4_545 ?
K1 C1 3.165(4) 3_445 ?
K1 C1 3.165(4) 4_545 ?
K1 O3 3.219(3) 5_565 ?
K1 O3 3.219(3) 6_566 ?
C1 O3 1.249(5) . ?
C1 O1 1.287(5) . ?
C1 O2 1.311(5) . ?
C1 K1 3.165(4) 3 ?
C1 K1 3.359(4) 5_565 ?
O1 K1 2.793(3) 5_565 ?
O2 Eu1 2.358(3) 5_666 ?
O2 K1 2.885(3) 3 ?
O3 Eu1 2.313(3) 3_455 ?
O3 K1 3.123(4) 3 ?
O3 K1 3.219(3) 5_565 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Eu1 O3 85.27(18) 4_545 3_545 ?
O3 Eu1 O2 94.47(11) 4_545 6_565 ?
O3 Eu1 O2 79.12(11) 3_545 6_565 ?
O3 Eu1 O2 79.12(11) 4_545 5_666 ?
O3 Eu1 O2 94.47(11) 3_545 5_666 ?
O2 Eu1 O2 171.36(14) 6_565 5_666 ?
O3 Eu1 O1 79.96(11) 4_545 . ?
O3 Eu1 O1 148.33(11) 3_545 . ?
O2 Eu1 O1 74.33(10) 6_565 . ?
O2 Eu1 O1 109.84(10) 5_666 . ?
O3 Eu1 O1 148.33(11) 4_545 2_655 ?
O3 Eu1 O1 79.96(11) 3_545 2_655 ?
O2 Eu1 O1 109.84(10) 6_565 2_655 ?
O2 Eu1 O1 74.33(10) 5_666 2_655 ?
O1 Eu1 O1 125.24(14) . 2_655 ?
O3 Eu1 O2 158.81(12) 4_545 2_655 ?
O3 Eu1 O2 106.13(11) 3_545 2_655 ?
O2 Eu1 O2 70.94(12) 6_565 2_655 ?
O2 Eu1 O2 116.77(10) 5_666 2_655 ?
O1 Eu1 O2 81.27(10) . 2_655 ?
O1 Eu1 O2 52.79(10) 2_655 2_655 ?
O3 Eu1 O2 106.13(11) 4_545 . ?
O3 Eu1 O2 158.81(12) 3_545 . ?
O2 Eu1 O2 116.77(10) 6_565 . ?
O2 Eu1 O2 70.94(11) 5_666 . ?
O1 Eu1 O2 52.79(10) . . ?
O1 Eu1 O2 81.27(10) 2_655 . ?
O2 Eu1 O2 69.34(14) 2_655 . ?
O3 Eu1 C1 173.55(11) 4_545 2_655 ?
O3 Eu1 C1 94.57(13) 3_545 2_655 ?
O2 Eu1 C1 91.83(11) 6_565 2_655 ?
O2 Eu1 C1 94.48(11) 5_666 2_655 ?
O1 Eu1 C1 103.14(11) . 2_655 ?
O1 Eu1 C1 26.06(10) 2_655 2_655 ?
O2 Eu1 C1 26.83(11) 2_655 2_655 ?
O2 Eu1 C1 72.09(10) . 2_655 ?
O3 Eu1 C1 94.57(13) 4_545 . ?
O3 Eu1 C1 173.55(11) 3_545 . ?
O2 Eu1 C1 94.48(11) 6_565 . ?
O2 Eu1 C1 91.83(11) 5_666 . ?
O1 Eu1 C1 26.06(10) . . ?
O1 Eu1 C1 103.14(11) 2_655 . ?
O2 Eu1 C1 72.09(10) 2_655 . ?
O2 Eu1 C1 26.83(11) . . ?
C1 Eu1 C1 86.32(16) 2_655 . ?
O3 Eu1 Eu1 93.72(8) 4_545 5_666 ?
O3 Eu1 Eu1 129.70(8) 3_545 5_666 ?
O2 Eu1 Eu1 150.63(7) 6_565 5_666 ?
O2 Eu1 Eu1 36.93(7) 5_666 5_666 ?
O1 Eu1 Eu1 79.43(6) . 5_666 ?
O1 Eu1 Eu1 75.15(7) 2_655 5_666 ?
O2 Eu1 Eu1 92.43(7) 2_655 5_666 ?
O2 Eu1 Eu1 34.02(7) . 5_666 ?
C1 Eu1 Eu1 81.41(8) 2_655 5_666 ?
C1 Eu1 Eu1 56.75(8) . 5_666 ?
O3 Eu1 Eu1 129.70(8) 4_545 5_665 ?
O3 Eu1 Eu1 93.72(8) 3_545 5_665 ?
O2 Eu1 Eu1 36.93(7) 6_565 5_665 ?
O2 Eu1 Eu1 150.63(7) 5_666 5_665 ?
O1 Eu1 Eu1 75.15(7) . 5_665 ?
O1 Eu1 Eu1 79.43(6) 2_655 5_665 ?
O2 Eu1 Eu1 34.02(7) 2_655 5_665 ?
O2 Eu1 Eu1 92.43(7) . 5_665 ?
C1 Eu1 Eu1 56.75(8) 2_655 5_665 ?
C1 Eu1 Eu1 81.41(8) . 5_665 ?
Eu1 Eu1 Eu1 122.866(14) 5_666 5_665 ?
O1 K1 O1 137.74(13) 6_566 5_565 ?
O1 K1 O1 77.52(6) 6_566 . ?
O1 K1 O1 82.78(8) 5_565 . ?
O1 K1 O1 82.78(8) 6_566 2 ?
O1 K1 O1 77.52(6) 5_565 2 ?
O1 K1 O1 123.41(13) . 2 ?
O1 K1 O2 115.93(9) 6_566 4_545 ?
O1 K1 O2 100.80(9) 5_565 4_545 ?
O1 K1 O2 89.67(9) . 4_545 ?
O1 K1 O2 145.80(9) 2 4_545 ?
O1 K1 O2 100.80(9) 6_566 3_445 ?
O1 K1 O2 115.93(9) 5_565 3_445 ?
O1 K1 O2 145.80(9) . 3_445 ?
O1 K1 O2 89.67(9) 2 3_445 ?
O2 K1 O2 59.91(12) 4_545 3_445 ?
O1 K1 O3 123.92(8) 6_566 3_445 ?
O1 K1 O3 77.54(8) 5_565 3_445 ?
O1 K1 O3 158.06(8) . 3_445 ?
O1 K1 O3 61.47(8) 2 3_445 ?
O2 K1 O3 84.64(9) 4_545 3_445 ?
O2 K1 O3 43.19(9) 3_445 3_445 ?
O1 K1 O3 77.54(8) 6_566 4_545 ?
O1 K1 O3 123.92(8) 5_565 4_545 ?
O1 K1 O3 61.47(8) . 4_545 ?
O1 K1 O3 158.06(8) 2 4_545 ?
O2 K1 O3 43.19(9) 4_545 4_545 ?
O2 K1 O3 84.64(9) 3_445 4_545 ?
O3 K1 O3 123.33(12) 3_445 4_545 ?
O1 K1 C1 122.32(9) 6_566 3_445 ?
O1 K1 C1 91.55(10) 5_565 3_445 ?
O1 K1 C1 151.53(10) . 3_445 ?
O1 K1 C1 81.92(11) 2 3_445 ?
O2 K1 C1 63.91(11) 4_545 3_445 ?
O2 K1 C1 24.46(10) 3_445 3_445 ?
O3 K1 C1 22.91(10) 3_445 3_445 ?
O3 K1 C1 100.46(11) 4_545 3_445 ?
O1 K1 C1 91.55(10) 6_566 4_545 ?
O1 K1 C1 122.32(9) 5_565 4_545 ?
O1 K1 C1 81.92(11) . 4_545 ?
O1 K1 C1 151.53(10) 2 4_545 ?
O2 K1 C1 24.46(10) 4_545 4_545 ?
O2 K1 C1 63.91(11) 3_445 4_545 ?
O3 K1 C1 100.46(11) 3_445 4_545 ?
O3 K1 C1 22.91(10) 4_545 4_545 ?
C1 K1 C1 77.66(17) 3_445 4_545 ?
O1 K1 O3 162.18(9) 6_566 5_565 ?
O1 K1 O3 42.82(8) 5_565 5_565 ?
O1 K1 O3 85.47(8) . 5_565 ?
O1 K1 O3 111.49(8) 2 5_565 ?
O2 K1 O3 58.04(9) 4_545 5_565 ?
O2 K1 O3 90.24(9) 3_445 5_565 ?
O3 K1 O3 73.54(10) 3_445 5_565 ?
O3 K1 O3 89.75(7) 4_545 5_565 ?
C1 K1 O3 71.89(10) 3_445 5_565 ?
C1 K1 O3 80.71(9) 4_545 5_565 ?
O1 K1 O3 42.82(8) 6_566 6_566 ?
O1 K1 O3 162.18(9) 5_565 6_566 ?
O1 K1 O3 111.49(8) . 6_566 ?
O1 K1 O3 85.47(8) 2 6_566 ?
O2 K1 O3 90.24(9) 4_545 6_566 ?
O2 K1 O3 58.04(9) 3_445 6_566 ?
O3 K1 O3 89.75(7) 3_445 6_566 ?
O3 K1 O3 73.54(10) 4_545 6_566 ?
C1 K1 O3 80.71(9) 3_445 6_566 ?
C1 K1 O3 71.89(10) 4_545 6_566 ?
O3 K1 O3 144.71(13) 5_565 6_566 ?
O3 C1 O1 123.1(4) . . ?
O3 C1 O2 120.4(4) . . ?
O1 C1 O2 116.4(4) . . ?
O3 C1 Eu1 172.5(3) . . ?
O1 C1 Eu1 56.0(2) . . ?
O2 C1 Eu1 60.7(2) . . ?
O3 C1 K1 76.7(3) . 3 ?
O1 C1 K1 127.7(3) . 3 ?
O2 C1 K1 65.7(2) . 3 ?
Eu1 C1 K1 98.01(12) . 3 ?
O3 C1 K1 97.8(3) . . ?
O1 C1 K1 57.8(2) . . ?
O2 C1 K1 115.7(3) . . ?
Eu1 C1 K1 87.81(11) . . ?
K1 C1 K1 173.67(17) 3 . ?
O3 C1 K1 72.8(2) . 5_565 ?
O1 C1 K1 53.5(2) . 5_565 ?
O2 C1 K1 156.4(3) . 5_565 ?
Eu1 C1 K1 103.59(13) . 5_565 ?
K1 C1 K1 102.23(11) 3 5_565 ?
K1 C1 K1 78.64(9) . 5_565 ?
C1 O1 Eu1 97.9(2) . . ?
C1 O1 K1 104.7(2) . 5_565 ?
Eu1 O1 K1 141.20(11) . 5_565 ?
C1 O1 K1 99.5(2) . . ?
Eu1 O1 K1 109.77(11) . . ?
K1 O1 K1 97.22(8) 5_565 . ?
C1 O2 Eu1 134.5(3) . 5_666 ?
C1 O2 Eu1 92.5(3) . . ?
Eu1 O2 Eu1 109.06(11) 5_666 . ?
C1 O2 K1 89.8(2) . 3 ?
Eu1 O2 K1 113.97(11) 5_666 3 ?
Eu1 O2 K1 115.38(11) . 3 ?
C1 O3 Eu1 167.5(3) . 3_455 ?
C1 O3 K1 80.4(3) . 3 ?
Eu1 O3 K1 103.55(12) 3_455 3 ?
C1 O3 K1 85.5(3) . 5_565 ?
Eu1 O3 K1 104.39(11) 3_455 5_565 ?
K1 O3 K1 106.46(10) 3 5_565 ?

_refine_diff_density_max         1.012
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.183

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_KTb(CO3)2
_database_code_depnum_ccdc_archive 'CCDC 2058192'
loop_
_audit_author_name
_audit_author_address
'Yuan Lin'
;Fujian Normal University
China
;
_audit_update_record             
;
2022-07-15 deposited with the CCDC.	2022-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 K2 O12 Tb2'
_chemical_formula_weight         636.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   8.5419(7)
_cell_length_b                   9.5290(6)
_cell_length_c                   6.9503(5)
_cell_angle_alpha                90
_cell_angle_beta                 111.004(9)
_cell_angle_gamma                90
_cell_volume                     528.14(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4829
_cell_measurement_theta_min      3.2530
_cell_measurement_theta_max      30.9260

_exptl_crystal_description       particle-like
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.000
_exptl_crystal_F_000             576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.093
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.068
_exptl_absorpt_coefficient_mu    14.139
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.639
_exptl_absorpt_correction_T_max  0.777
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9435
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_av_R_equivalents  0.1104
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.331
_diffrn_reflns_theta_max         30.971
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             810
_reflns_number_gt                769
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0103P)²+2.8663P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.0020(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         810
_refine_ls_number_parameters     48
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0243
_refine_ls_wR_factor_ref         0.0492
_refine_ls_wR_factor_gt          0.0481
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.000000 0.40212(3) 0.250000 0.00703(11) Uani 1 2 d S T P . .
K1 K -0.500000 0.37983(16) 0.250000 0.0180(3) Uani 1 2 d S T P . .
C1 C 0.2328(5) 0.6211(5) 0.2579(6) 0.0104(8) Uani 1 1 d . . . . .
O1 O -0.0871(4) 0.3813(3) -0.1078(4) 0.0123(6) Uani 1 1 d . . . . .
O2 O -0.2672(4) 0.5185(3) 0.1179(5) 0.0163(6) Uani 1 1 d . . . . .
O3 O 0.1708(4) 0.2251(4) 0.2201(5) 0.0259(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O3 2.288(3) . ?
Tb1 O3 2.288(3) 2 ?
Tb1 O1 2.335(3) 2 ?
Tb1 O1 2.335(3) . ?
Tb1 O2 2.404(3) 2 ?
Tb1 O2 2.404(3) . ?
Tb1 O1 2.513(3) 6_566 ?
Tb1 O1 2.513(3) 5_565 ?
Tb1 C1 2.869(4) . ?
Tb1 C1 2.869(4) 2 ?
Tb1 Tb1 3.9442(3) 5_566 ?
Tb1 Tb1 3.9442(3) 5_565 ?
K1 O2 2.790(3) 6_566 ?
K1 O2 2.790(3) 5_465 ?
K1 O2 2.802(3) . ?
K1 O2 2.802(3) 2_455 ?
K1 O1 2.872(3) 7_455 ?
K1 O1 2.872(3) 8_456 ?
K1 O3 3.115(4) 1_455 ?
K1 O3 3.115(4) 2 ?
K1 C1 3.155(5) 4_445 ?
K1 C1 3.155(5) 3_445 ?
K1 O3 3.223(3) 7_455 ?
K1 O3 3.223(3) 8_456 ?
C1 O3 1.262(5) 4 ?
C1 O2 1.268(5) 2 ?
C1 O1 1.307(5) 5_565 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Tb1 O3 85.0(2) . 2 ?
O3 Tb1 O1 93.67(11) . 2 ?
O3 Tb1 O1 79.08(11) 2 2 ?
O3 Tb1 O1 79.08(11) . . ?
O3 Tb1 O1 93.67(11) 2 . ?
O1 Tb1 O1 170.25(15) 2 . ?
O3 Tb1 O2 79.96(12) . 2 ?
O3 Tb1 O2 148.68(12) 2 2 ?
O1 Tb1 O2 74.69(10) 2 2 ?
O1 Tb1 O2 110.03(10) . 2 ?
O3 Tb1 O2 148.69(12) . . ?
O3 Tb1 O2 79.96(12) 2 . ?
O1 Tb1 O2 110.03(10) 2 . ?
O1 Tb1 O2 74.69(10) . . ?
O2 Tb1 O2 125.08(15) 2 . ?
O3 Tb1 O1 158.34(12) . 6_566 ?
O3 Tb1 O1 106.34(12) 2 6_566 ?
O1 Tb1 O1 71.16(12) 2 6_566 ?
O1 Tb1 O1 117.55(10) . 6_566 ?
O2 Tb1 O1 81.11(11) 2 6_566 ?
O2 Tb1 O1 52.93(10) . 6_566 ?
O3 Tb1 O1 106.34(12) . 5_565 ?
O3 Tb1 O1 158.35(12) 2 5_565 ?
O1 Tb1 O1 117.55(10) 2 5_565 ?
O1 Tb1 O1 71.16(12) . 5_565 ?
O2 Tb1 O1 52.93(10) 2 5_565 ?
O2 Tb1 O1 81.11(11) . 5_565 ?
O1 Tb1 O1 69.60(14) 6_566 5_565 ?
O3 Tb1 C1 94.47(14) . . ?
O3 Tb1 C1 174.01(11) 2 . ?
O1 Tb1 C1 95.01(11) 2 . ?
O1 Tb1 C1 92.08(11) . . ?
O2 Tb1 C1 25.94(11) 2 . ?
O2 Tb1 C1 103.21(12) . . ?
O1 Tb1 C1 72.30(11) 6_566 . ?
O1 Tb1 C1 27.07(11) 5_565 . ?
O3 Tb1 C1 174.01(11) . 2 ?
O3 Tb1 C1 94.47(14) 2 2 ?
O1 Tb1 C1 92.08(11) 2 2 ?
O1 Tb1 C1 95.01(11) . 2 ?
O2 Tb1 C1 103.20(12) 2 2 ?
O2 Tb1 C1 25.94(11) . 2 ?
O1 Tb1 C1 27.07(11) 6_566 2 ?
O1 Tb1 C1 72.30(11) 5_565 2 ?
C1 Tb1 C1 86.67(17) . 2 ?
O3 Tb1 Tb1 129.06(9) . 5_566 ?
O3 Tb1 Tb1 93.85(9) 2 5_566 ?
O1 Tb1 Tb1 37.09(7) 2 5_566 ?
O1 Tb1 Tb1 151.41(8) . 5_566 ?
O2 Tb1 Tb1 75.24(7) 2 5_566 ?
O2 Tb1 Tb1 79.55(7) . 5_566 ?
O1 Tb1 Tb1 34.07(7) 6_566 5_566 ?
O1 Tb1 Tb1 92.96(7) 5_565 5_566 ?
C1 Tb1 Tb1 81.83(8) . 5_566 ?
C1 Tb1 Tb1 56.91(8) 2 5_566 ?
O3 Tb1 Tb1 93.85(9) . 5_565 ?
O3 Tb1 Tb1 129.06(9) 2 5_565 ?
O1 Tb1 Tb1 151.41(8) 2 5_565 ?
O1 Tb1 Tb1 37.09(7) . 5_565 ?
O2 Tb1 Tb1 79.55(7) 2 5_565 ?
O2 Tb1 Tb1 75.24(7) . 5_565 ?
O1 Tb1 Tb1 92.96(7) 6_566 5_565 ?
O1 Tb1 Tb1 34.07(7) 5_565 5_565 ?
C1 Tb1 Tb1 56.91(8) . 5_565 ?
C1 Tb1 Tb1 81.83(8) 2 5_565 ?
Tb1 Tb1 Tb1 123.546(14) 5_566 5_565 ?
O2 K1 O2 139.35(14) 6_566 5_465 ?
O2 K1 O2 77.31(7) 6_566 . ?
O2 K1 O2 83.81(9) 5_465 . ?
O2 K1 O2 83.81(9) 6_566 2_455 ?
O2 K1 O2 77.31(7) 5_465 2_455 ?
O2 K1 O2 123.74(14) . 2_455 ?
O2 K1 O1 115.40(9) 6_566 7_455 ?
O2 K1 O1 99.96(9) 5_465 7_455 ?
O2 K1 O1 89.65(9) . 7_455 ?
O2 K1 O1 145.39(10) 2_455 7_455 ?
O2 K1 O1 99.96(9) 6_566 8_456 ?
O2 K1 O1 115.40(9) 5_465 8_456 ?
O2 K1 O1 145.39(10) . 8_456 ?
O2 K1 O1 89.65(9) 2_455 8_456 ?
O1 K1 O1 59.93(12) 7_455 8_456 ?
O2 K1 O3 123.73(9) 6_566 1_455 ?
O2 K1 O3 76.91(9) 5_465 1_455 ?
O2 K1 O3 158.57(9) . 1_455 ?
O2 K1 O3 61.02(9) 2_455 1_455 ?
O1 K1 O3 84.60(9) 7_455 1_455 ?
O1 K1 O3 43.45(9) 8_456 1_455 ?
O2 K1 O3 76.91(9) 6_566 2 ?
O2 K1 O3 123.73(9) 5_465 2 ?
O2 K1 O3 61.02(9) . 2 ?
O2 K1 O3 158.57(9) 2_455 2 ?
O1 K1 O3 43.45(9) 7_455 2 ?
O1 K1 O3 84.60(9) 8_456 2 ?
O3 K1 O3 123.50(13) 1_455 2 ?
O2 K1 C1 121.67(10) 6_566 4_445 ?
O2 K1 C1 91.02(10) 5_465 4_445 ?
O2 K1 C1 151.57(11) . 4_445 ?
O2 K1 C1 81.80(10) 2_455 4_445 ?
O1 K1 C1 63.67(10) 7_455 4_445 ?
O1 K1 C1 24.46(10) 8_456 4_445 ?
O3 K1 C1 23.21(9) 1_455 4_445 ?
O3 K1 C1 100.34(11) 2 4_445 ?
O2 K1 C1 91.02(10) 6_566 3_445 ?
O2 K1 C1 121.67(10) 5_465 3_445 ?
O2 K1 C1 81.80(10) . 3_445 ?
O2 K1 C1 151.57(11) 2_455 3_445 ?
O1 K1 C1 24.46(10) 7_455 3_445 ?
O1 K1 C1 63.67(10) 8_456 3_445 ?
O3 K1 C1 100.34(11) 1_455 3_445 ?
O3 K1 C1 23.21(9) 2 3_445 ?
C1 K1 C1 77.24(16) 4_445 3_445 ?
O2 K1 O3 162.13(9) 6_566 7_455 ?
O2 K1 O3 42.59(9) 5_465 7_455 ?
O2 K1 O3 86.02(9) . 7_455 ?
O2 K1 O3 111.22(9) 2_455 7_455 ?
O1 K1 O3 57.40(9) 7_455 7_455 ?
O1 K1 O3 90.07(10) 8_456 7_455 ?
O3 K1 O3 73.48(11) 1_455 7_455 ?
O3 K1 O3 89.46(8) 2 7_455 ?
C1 K1 O3 71.72(10) 4_445 7_455 ?
C1 K1 O3 80.14(9) 3_445 7_455 ?
O2 K1 O3 42.59(9) 6_566 8_456 ?
O2 K1 O3 162.13(9) 5_465 8_456 ?
O2 K1 O3 111.22(9) . 8_456 ?
O2 K1 O3 86.02(9) 2_455 8_456 ?
O1 K1 O3 90.07(10) 7_455 8_456 ?
O1 K1 O3 57.40(9) 8_456 8_456 ?
O3 K1 O3 89.46(8) 1_455 8_456 ?
O3 K1 O3 73.48(11) 2 8_456 ?
C1 K1 O3 80.14(9) 4_445 8_456 ?
C1 K1 O3 71.72(10) 3_445 8_456 ?
O3 K1 O3 143.85(14) 7_455 8_456 ?
O3 C1 O2 122.8(4) 4 2 ?
O3 C1 O1 120.3(4) 4 5_565 ?
O2 C1 O1 116.9(4) 2 5_565 ?
O3 C1 Tb1 172.3(3) 4 . ?
O2 C1 Tb1 56.1(2) 2 . ?
O1 C1 Tb1 61.1(2) 5_565 . ?
O3 C1 K1 76.6(3) 4 3 ?
O2 C1 K1 127.3(3) 2 3 ?
O1 C1 K1 65.5(2) 5_565 3 ?
Tb1 C1 K1 98.05(12) . 3 ?
O3 C1 K1 97.2(3) 4 1_655 ?
O2 C1 K1 58.2(2) 2 1_655 ?
O1 C1 K1 116.5(3) 5_565 1_655 ?
Tb1 C1 K1 88.35(12) . 1_655 ?
K1 C1 K1 173.31(16) 3 1_655 ?
O3 C1 K1 72.7(2) 4 5_566 ?
O2 C1 K1 53.0(2) 2 5_566 ?
O1 C1 K1 156.5(3) 5_565 5_566 ?
Tb1 C1 K1 103.33(12) . 5_566 ?
K1 C1 K1 102.34(11) 3 5_566 ?
K1 C1 K1 77.92(9) 1_655 5_566 ?
C1 O1 Tb1 134.5(3) 5_565 . ?
C1 O1 Tb1 91.8(2) 5_565 5_565 ?
Tb1 O1 Tb1 108.84(12) . 5_565 ?
C1 O1 K1 90.0(2) 5_565 7_455 ?
Tb1 O1 K1 114.66(12) . 7_455 ?
Tb1 O1 K1 115.24(11) 5_565 7_455 ?
C1 O2 Tb1 98.0(2) 2 . ?
C1 O2 K1 105.7(3) 2 5_465 ?
Tb1 O2 K1 141.01(12) . 5_465 ?
C1 O2 K1 99.2(2) 2 . ?
Tb1 O2 K1 110.22(12) . . ?
K1 O2 K1 96.19(9) 5_465 . ?
C1 O3 Tb1 167.8(3) 4_545 . ?
C1 O3 K1 80.2(3) 4_545 1_655 ?
Tb1 O3 K1 103.58(13) . 1_655 ?
C1 O3 K1 85.3(3) 4_545 7_455 ?
Tb1 O3 K1 104.43(12) . 7_455 ?
K1 O3 K1 106.52(11) 1_655 7_455 ?

_refine_diff_density_max         1.214
_refine_diff_density_min         -1.651
_refine_diff_density_rms         0.305

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_KGd(CO3)2
_database_code_depnum_ccdc_archive 'CCDC 2058191'
loop_
_audit_author_name
_audit_author_address
'Yuan Lin'
;Fujian Normal University
China
;
_audit_update_record             
;
2022-07-15 deposited with the CCDC.	2022-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 Gd2 K2 O12'
_chemical_formula_weight         632.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   8.5701(12)
_cell_length_b                   9.5705(10)
_cell_length_c                   6.9821(10)
_cell_angle_alpha                90
_cell_angle_beta                 111.291(16)
_cell_angle_gamma                90
_cell_volume                     533.59(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1231
_cell_measurement_theta_min      3.2820
_cell_measurement_theta_max      29.6800

_exptl_crystal_description       block-like
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    3.938
_exptl_crystal_F_000             572
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    13.170
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.247
_exptl_absorpt_correction_T_max  0.491
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            1688
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.323
_diffrn_reflns_theta_max         24.962
_diffrn_reflns_theta_full        24.962
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             472
_reflns_number_gt                463
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0207P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         472
_refine_ls_number_parameters     47
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0178
_refine_ls_R_factor_gt           0.0173
_refine_ls_wR_factor_ref         0.0408
_refine_ls_wR_factor_gt          0.0406
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_restrained_S_all      1.117
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.5000 0.40123(3) 0.2500 0.00927(14) Uani 1 2 d S T P . .
K1 K 0.0000 0.37834(15) 0.2500 0.0204(4) Uani 1 2 d S T P . .
C1 C 0.2663(6) 0.6211(5) 0.2393(7) 0.0136(11) Uani 1 1 d . . . . .
O1 O 0.2317(4) 0.5175(3) 0.1164(5) 0.0168(7) Uani 1 1 d . . . . .
O2 O 0.4125(4) 0.6178(3) 0.3910(5) 0.0136(7) Uani 1 1 d . . . . .
O3 O 0.1705(5) 0.7240(4) 0.2184(5) 0.0274(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O3 2.301(3) 4_545 ?
Gd1 O3 2.301(3) 3_545 ?
Gd1 O2 2.348(3) 6_565 ?
Gd1 O2 2.348(3) 5_666 ?
Gd1 O1 2.416(3) 2_655 ?
Gd1 O1 2.416(3) . ?
Gd1 O2 2.523(3) 2_655 ?
Gd1 O2 2.523(3) . ?
Gd1 C1 2.887(5) 2_655 ?
Gd1 C1 2.887(5) . ?
Gd1 Gd1 3.9701(5) 5_666 ?
Gd1 Gd1 3.9701(5) 5_665 ?
K1 O1 2.791(3) 6_566 ?
K1 O1 2.791(3) 5_565 ?
K1 O1 2.816(3) . ?
K1 O1 2.816(3) 2 ?
K1 O2 2.878(3) 4_545 ?
K1 O2 2.878(3) 3_445 ?
K1 O3 3.123(4) 3_445 ?
K1 O3 3.123(4) 4_545 ?
K1 C1 3.157(5) 3_445 ?
K1 C1 3.157(5) 4_545 ?
K1 O3 3.212(3) 5_565 ?
K1 O3 3.212(3) 6_566 ?
C1 O3 1.256(6) . ?
C1 O1 1.274(6) . ?
C1 O2 1.315(6) . ?
C1 K1 3.157(5) 3 ?
C1 K1 3.349(5) 5_565 ?
O1 K1 2.791(3) 5_565 ?
O2 Gd1 2.348(3) 5_666 ?
O2 K1 2.878(3) 3 ?
O3 Gd1 2.301(3) 3_455 ?
O3 K1 3.123(4) 3 ?
O3 K1 3.212(3) 5_565 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Gd1 O3 85.0(2) 4_545 3_545 ?
O3 Gd1 O2 94.43(12) 4_545 6_565 ?
O3 Gd1 O2 78.94(11) 3_545 6_565 ?
O3 Gd1 O2 78.94(11) 4_545 5_666 ?
O3 Gd1 O2 94.43(12) 3_545 5_666 ?
O2 Gd1 O2 171.09(14) 6_565 5_666 ?
O3 Gd1 O1 148.29(11) 4_545 2_655 ?
O3 Gd1 O1 80.10(12) 3_545 2_655 ?
O2 Gd1 O1 109.77(11) 6_565 2_655 ?
O2 Gd1 O1 74.53(11) 5_666 2_655 ?
O3 Gd1 O1 80.10(12) 4_545 . ?
O3 Gd1 O1 148.29(11) 3_545 . ?
O2 Gd1 O1 74.53(11) 6_565 . ?
O2 Gd1 O1 109.77(11) 5_666 . ?
O1 Gd1 O1 125.17(14) 2_655 . ?
O3 Gd1 O2 158.78(12) 4_545 2_655 ?
O3 Gd1 O2 106.22(12) 3_545 2_655 ?
O2 Gd1 O2 70.87(12) 6_565 2_655 ?
O2 Gd1 O2 117.09(10) 5_666 2_655 ?
O1 Gd1 O2 52.87(10) 2_655 2_655 ?
O1 Gd1 O2 81.20(11) . 2_655 ?
O3 Gd1 O2 106.22(12) 4_545 . ?
O3 Gd1 O2 158.78(12) 3_545 . ?
O2 Gd1 O2 117.09(10) 6_565 . ?
O2 Gd1 O2 70.87(12) 5_666 . ?
O1 Gd1 O2 81.20(11) 2_655 . ?
O1 Gd1 O2 52.87(10) . . ?
O2 Gd1 O2 69.49(15) 2_655 . ?
O3 Gd1 C1 173.42(12) 4_545 2_655 ?
O3 Gd1 C1 94.66(14) 3_545 2_655 ?
O2 Gd1 C1 91.94(12) 6_565 2_655 ?
O2 Gd1 C1 94.55(12) 5_666 2_655 ?
O1 Gd1 C1 25.90(12) 2_655 2_655 ?
O1 Gd1 C1 103.21(12) . 2_655 ?
O2 Gd1 C1 27.07(12) 2_655 2_655 ?
O2 Gd1 C1 72.10(12) . 2_655 ?
O3 Gd1 C1 94.66(14) 4_545 . ?
O3 Gd1 C1 173.42(12) 3_545 . ?
O2 Gd1 C1 94.55(12) 6_565 . ?
O2 Gd1 C1 91.94(12) 5_666 . ?
O1 Gd1 C1 103.20(12) 2_655 . ?
O1 Gd1 C1 25.90(12) . . ?
O2 Gd1 C1 72.10(12) 2_655 . ?
O2 Gd1 C1 27.07(12) . . ?
C1 Gd1 C1 86.42(18) 2_655 . ?
O3 Gd1 Gd1 93.67(9) 4_545 5_666 ?
O3 Gd1 Gd1 129.65(9) 3_545 5_666 ?
O2 Gd1 Gd1 150.89(7) 6_565 5_666 ?
O2 Gd1 Gd1 36.90(7) 5_666 5_666 ?
O1 Gd1 Gd1 75.23(8) 2_655 5_666 ?
O1 Gd1 Gd1 79.42(7) . 5_666 ?
O2 Gd1 Gd1 92.68(8) 2_655 5_666 ?
O2 Gd1 Gd1 33.97(7) . 5_666 ?
C1 Gd1 Gd1 81.47(9) 2_655 5_666 ?
C1 Gd1 Gd1 56.92(9) . 5_666 ?
O3 Gd1 Gd1 129.65(9) 4_545 5_665 ?
O3 Gd1 Gd1 93.67(9) 3_545 5_665 ?
O2 Gd1 Gd1 36.90(7) 6_565 5_665 ?
O2 Gd1 Gd1 150.89(7) 5_666 5_665 ?
O1 Gd1 Gd1 79.42(7) 2_655 5_665 ?
O1 Gd1 Gd1 75.23(8) . 5_665 ?
O2 Gd1 Gd1 33.97(7) 2_655 5_665 ?
O2 Gd1 Gd1 92.68(8) . 5_665 ?
C1 Gd1 Gd1 56.92(9) 2_655 5_665 ?
C1 Gd1 Gd1 81.47(9) . 5_665 ?
Gd1 Gd1 Gd1 123.126(16) 5_666 5_665 ?
O1 K1 O1 138.14(13) 6_566 5_565 ?
O1 K1 O1 77.42(7) 6_566 . ?
O1 K1 O1 83.11(10) 5_565 . ?
O1 K1 O1 83.11(10) 6_566 2 ?
O1 K1 O1 77.42(7) 5_565 2 ?
O1 K1 O1 123.57(13) . 2 ?
O1 K1 O2 115.85(10) 6_566 4_545 ?
O1 K1 O2 100.55(9) 5_565 4_545 ?
O1 K1 O2 89.63(9) . 4_545 ?
O1 K1 O2 145.63(10) 2 4_545 ?
O1 K1 O2 100.55(9) 6_566 3_445 ?
O1 K1 O2 115.85(10) 5_565 3_445 ?
O1 K1 O2 145.63(10) . 3_445 ?
O1 K1 O2 89.63(9) 2 3_445 ?
O2 K1 O2 59.95(14) 4_545 3_445 ?
O1 K1 O3 123.91(9) 6_566 3_445 ?
O1 K1 O3 77.30(9) 5_565 3_445 ?
O1 K1 O3 158.20(9) . 3_445 ?
O1 K1 O3 61.24(9) 2 3_445 ?
O2 K1 O3 84.68(9) 4_545 3_445 ?
O2 K1 O3 43.38(9) 3_445 3_445 ?
O1 K1 O3 77.30(9) 6_566 4_545 ?
O1 K1 O3 123.91(9) 5_565 4_545 ?
O1 K1 O3 61.24(9) . 4_545 ?
O1 K1 O3 158.20(9) 2 4_545 ?
O2 K1 O3 43.38(9) 4_545 4_545 ?
O2 K1 O3 84.68(9) 3_445 4_545 ?
O3 K1 O3 123.53(13) 3_445 4_545 ?
O1 K1 C1 122.30(10) 6_566 3_445 ?
O1 K1 C1 91.31(11) 5_565 3_445 ?
O1 K1 C1 151.43(11) . 3_445 ?
O1 K1 C1 81.90(11) 2 3_445 ?
O2 K1 C1 63.78(12) 4_545 3_445 ?
O2 K1 C1 24.61(11) 3_445 3_445 ?
O3 K1 C1 23.07(10) 3_445 3_445 ?
O3 K1 C1 100.50(12) 4_545 3_445 ?
O1 K1 C1 91.31(11) 6_566 4_545 ?
O1 K1 C1 122.30(10) 5_565 4_545 ?
O1 K1 C1 81.90(11) . 4_545 ?
O1 K1 C1 151.43(11) 2 4_545 ?
O2 K1 C1 24.61(11) 4_545 4_545 ?
O2 K1 C1 63.78(12) 3_445 4_545 ?
O3 K1 C1 100.50(12) 3_445 4_545 ?
O3 K1 C1 23.07(10) 4_545 4_545 ?
C1 K1 C1 77.52(18) 3_445 4_545 ?
O1 K1 O3 162.00(10) 6_566 5_565 ?
O1 K1 O3 42.84(8) 5_565 5_565 ?
O1 K1 O3 85.50(9) . 5_565 ?
O1 K1 O3 111.51(9) 2 5_565 ?
O2 K1 O3 57.75(9) 4_545 5_565 ?
O2 K1 O3 90.32(10) 3_445 5_565 ?
O3 K1 O3 73.65(11) 3_445 5_565 ?
O3 K1 O3 89.60(8) 4_545 5_565 ?
C1 K1 O3 71.83(11) 3_445 5_565 ?
C1 K1 O3 80.59(10) 4_545 5_565 ?
O1 K1 O3 42.84(8) 6_566 6_566 ?
O1 K1 O3 162.00(10) 5_565 6_566 ?
O1 K1 O3 111.51(9) . 6_566 ?
O1 K1 O3 85.50(9) 2 6_566 ?
O2 K1 O3 90.32(9) 4_545 6_566 ?
O2 K1 O3 57.75(9) 3_445 6_566 ?
O3 K1 O3 89.60(8) 3_445 6_566 ?
O3 K1 O3 73.65(11) 4_545 6_566 ?
C1 K1 O3 80.59(10) 3_445 6_566 ?
C1 K1 O3 71.83(11) 4_545 6_566 ?
O3 K1 O3 144.51(13) 5_565 6_566 ?
O3 C1 O1 123.3(4) . . ?
O3 C1 O2 120.2(5) . . ?
O1 C1 O2 116.4(4) . . ?
O3 C1 Gd1 172.9(4) . . ?
O1 C1 Gd1 55.9(2) . . ?
O2 C1 Gd1 60.8(2) . . ?
O3 C1 K1 76.9(3) . 3 ?
O1 C1 K1 127.9(3) . 3 ?
O2 C1 K1 65.7(2) . 3 ?
Gd1 C1 K1 98.03(14) . 3 ?
O3 C1 K1 97.3(3) . . ?
O1 C1 K1 58.0(2) . . ?
O2 C1 K1 115.6(3) . . ?
Gd1 C1 K1 88.00(12) . . ?
K1 C1 K1 173.42(18) 3 . ?
O3 C1 K1 72.9(3) . 5_565 ?
O1 C1 K1 53.7(2) . 5_565 ?
O2 C1 K1 156.8(3) . 5_565 ?
Gd1 C1 K1 103.71(15) . 5_565 ?
K1 C1 K1 102.38(12) 3 5_565 ?
K1 C1 K1 78.59(11) . 5_565 ?
C1 O1 Gd1 98.2(3) . . ?
C1 O1 K1 104.7(3) . 5_565 ?
Gd1 O1 K1 141.16(13) . 5_565 ?
C1 O1 K1 99.5(3) . . ?
Gd1 O1 K1 109.94(11) . . ?
K1 O1 K1 96.89(10) 5_565 . ?
C1 O2 Gd1 134.7(3) . 5_666 ?
C1 O2 Gd1 92.1(3) . . ?
Gd1 O2 Gd1 109.13(12) 5_666 . ?
C1 O2 K1 89.7(2) . 3 ?
Gd1 O2 K1 114.24(11) 5_666 3 ?
Gd1 O2 K1 115.28(13) . 3 ?
C1 O3 Gd1 167.9(3) . 3_455 ?
C1 O3 K1 80.0(3) . 3 ?
Gd1 O3 K1 103.52(13) 3_455 3 ?
C1 O3 K1 85.2(3) . 5_565 ?
Gd1 O3 K1 104.62(12) 3_455 5_565 ?
K1 O3 K1 106.35(11) 3 5_565 ?

_refine_diff_density_max         0.550
_refine_diff_density_min         -1.038
_refine_diff_density_rms         0.198

