# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 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_Cd4SmO(BO3)3
_database_code_depnum_ccdc_archive 'CCDC 2132089'
loop_
_audit_author_name
_audit_author_address
cmy
;fjirsm
China
;
_audit_update_record             
;
2022-01-03 deposited with the CCDC.	2022-02-11 downloaded from the CCDC.
;
_audit_creation_date             2021-09-29
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(B6 Cd8 O20 Sm2)'
_chemical_formula_sum            'B3 Cd4 O10 Sm'
_chemical_formula_weight         792.38
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           8
_space_group_name_H-M_alt        'C 1 m 1'
_space_group_name_Hall           'C -2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'

_cell_length_a                   7.9798(8)
_cell_length_b                   15.7654(16)
_cell_length_c                   3.5051(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.208(10)
_cell_angle_gamma                90
_cell_volume                     433.98(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2319
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.7950
_cell_measurement_theta_min      2.8550
_shelx_estimated_absorpt_T_max   0.084
_shelx_estimated_absorpt_T_min   0.045
_exptl_absorpt_coefficient_mu    16.344
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.9f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    6.064
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             698
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            3875
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.099
_diffrn_reflns_theta_min         2.898
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.982
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                983
_reflns_number_total             997
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.490
_refine_diff_density_min         -1.956
_refine_diff_density_rms         0.276
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.15(4)
_refine_ls_extinction_coef       0.0105(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         997
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0296
_refine_ls_restrained_S_all      1.015
_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)+(0.0396P)²+10.5974P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0735
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.85(4)
 0.15(4)
2. Uiso/Uaniso restraints and constraints
Uanis(O4) \\sim Ueq, Uanis(B2) \\sim Ueq, Uanis(B1) \\sim Ueq: with sigma of
0.003 and sigma for terminal atoms of 0.006
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Sm1 Sm 0.84837(16) 0.5000 0.4957(3) 0.0185(4) Uani 1 2 d S T P . .
Cd1 Cd 0.61739(15) 0.17828(7) 0.1442(3) 0.0111(4) Uani 1 1 d . . . . .
Cd2 Cd 0.49834(14) 0.38767(7) 0.8359(3) 0.0105(4) Uani 1 1 d . . . . .
B1 B 0.307(2) 0.1963(12) 0.594(5) 0.009(3) Uani 1 1 d . U . . .
B2 B 0.732(4) 0.0000 0.210(8) 0.010(5) Uani 1 2 d S TU P . .
O1 O 0.147(2) 0.1766(10) 0.390(5) 0.030(4) Uani 1 1 d . . . . .
O2 O 0.324(2) 0.2713(9) 0.796(4) 0.028(4) Uani 1 1 d . . . . .
O3 O 0.4442(17) 0.1455(9) 0.584(4) 0.021(3) Uani 1 1 d . . . . .
O4 O 0.558(3) 0.0000 0.092(6) 0.020(4) Uani 1 2 d S TU P . .
O5 O 0.8157(16) 0.0752(7) 0.266(3) 0.012(3) Uani 1 1 d . . . . .
O6 O 0.672(2) 0.5000 0.917(5) 0.015(4) Uani 1 2 d S T P . .


_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
Sm1 Sm1 3.5051(4) 1_554 ?
Sm1 Sm1 3.5051(4) 1_556 ?
Sm1 Cd2 3.7412(16) 1_554 ?
Sm1 Cd2 3.6798(15) 2_565 ?
Sm1 Cd2 3.6798(15) . ?
Sm1 Cd2 3.7412(16) 2_564 ?
Sm1 O3 2.421(15) 3 ?
Sm1 O3 2.421(15) 4 ?
Sm1 O4 2.44(2) 3_556 ?
Sm1 O4 2.37(2) 3 ?
Sm1 O6 2.253(19) 1_554 ?
Sm1 O6 2.211(18) . ?
Cd1 B1 2.800(19) 4 ?
Cd1 O1 2.441(17) 4 ?
Cd1 O2 2.354(14) 4_554 ?
Cd1 O2 2.690(18) 4 ?
Cd1 O2 2.849(18) 1_554 ?
Cd1 O3 2.251(14) 1_554 ?
Cd1 O3 2.305(14) . ?
Cd1 O4 2.851(4) . ?
Cd1 O5 2.256(13) . ?
Cd2 Sm1 3.7412(16) 1_556 ?
Cd2 O1 2.355(15) 4 ?
Cd2 O1 2.321(15) 4_556 ?
Cd2 O2 2.293(14) . ?
Cd2 O5 2.330(12) 4_455 ?
Cd2 O5 2.349(12) 4_456 ?
Cd2 O6 2.237(11) . ?
B1 Cd1 2.800(19) 4_455 ?
B1 O1 1.38(2) . ?
B1 O2 1.37(2) . ?
B1 O3 1.36(2) . ?
B2 O4 1.38(4) . ?
B2 O5 1.357(19) . ?
B2 O5 1.357(19) 2 ?
O1 Cd1 2.441(17) 4_455 ?
O1 Cd2 2.355(15) 4_455 ?
O1 Cd2 2.321(15) 4_454 ?
O2 Cd1 2.354(14) 4_456 ?
O3 Sm1 2.421(15) 3_445 ?
O3 Cd1 2.251(14) 1_556 ?
O4 Sm1 2.37(2) 3_445 ?
O4 Sm1 2.44(2) 3_444 ?
O5 Cd2 2.330(12) 4 ?
O5 Cd2 2.349(12) 4_554 ?
O6 Sm1 2.253(19) 1_556 ?
O6 Cd2 2.238(11) 2_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
Sm1 Sm1 Sm1 180.0 1_554 1_556 ?
Sm1 Sm1 Cd2 60.93(3) 1_554 1_554 ?
Sm1 Sm1 Cd2 60.93(3) 1_554 2_564 ?
Sm1 Sm1 Cd2 117.30(3) 1_554 . ?
Sm1 Sm1 Cd2 119.07(3) 1_556 1_554 ?
Sm1 Sm1 Cd2 62.70(3) 1_556 . ?
Sm1 Sm1 Cd2 119.07(3) 1_556 2_564 ?
Sm1 Sm1 Cd2 62.70(3) 1_556 2_565 ?
Sm1 Sm1 Cd2 117.30(3) 1_554 2_565 ?
Cd2 Sm1 Cd2 56.36(2) 2_565 2_564 ?
Cd2 Sm1 Cd2 84.36(4) 2_565 1_554 ?
Cd2 Sm1 Cd2 56.36(2) . 1_554 ?
Cd2 Sm1 Cd2 56.51(4) 1_554 2_564 ?
Cd2 Sm1 Cd2 84.36(4) . 2_564 ?
Cd2 Sm1 Cd2 57.54(4) . 2_565 ?
O3 Sm1 Sm1 85.8(3) 4 1_556 ?
O3 Sm1 Sm1 85.8(3) 3 1_556 ?
O3 Sm1 Sm1 94.2(3) 4 1_554 ?
O3 Sm1 Sm1 94.2(3) 3 1_554 ?
O3 Sm1 Cd2 135.4(3) 3 1_554 ?
O3 Sm1 Cd2 75.1(3) 4 . ?
O3 Sm1 Cd2 130.9(3) 3 . ?
O3 Sm1 Cd2 79.3(3) 4 1_554 ?
O3 Sm1 Cd2 75.1(3) 3 2_565 ?
O3 Sm1 Cd2 79.3(3) 3 2_564 ?
O3 Sm1 Cd2 135.4(3) 4 2_564 ?
O3 Sm1 Cd2 130.9(3) 4 2_565 ?
O3 Sm1 O3 142.8(7) 3 4 ?
O3 Sm1 O4 74.7(3) 4 3_556 ?
O3 Sm1 O4 74.7(3) 3 3_556 ?
O4 Sm1 Sm1 42.5(5) 3_556 1_556 ?
O4 Sm1 Sm1 137.5(5) 3_556 1_554 ?
O4 Sm1 Sm1 43.9(5) 3 1_554 ?
O4 Sm1 Sm1 136.1(5) 3 1_556 ?
O4 Sm1 Cd2 148.73(19) 3_556 1_554 ?
O4 Sm1 Cd2 148.0(2) 3 2_565 ?
O4 Sm1 Cd2 99.2(4) 3 1_554 ?
O4 Sm1 Cd2 148.73(19) 3_556 2_564 ?
O4 Sm1 Cd2 99.2(4) 3 2_564 ?
O4 Sm1 Cd2 148.0(2) 3 . ?
O4 Sm1 Cd2 99.6(4) 3_556 2_565 ?
O4 Sm1 Cd2 99.6(4) 3_556 . ?
O4 Sm1 O3 80.6(3) 3 4 ?
O4 Sm1 O3 80.6(3) 3 3 ?
O4 Sm1 O4 93.6(7) 3 3_556 ?
O6 Sm1 Sm1 38.7(5) . 1_556 ?
O6 Sm1 Sm1 37.8(5) 1_554 1_554 ?
O6 Sm1 Sm1 141.3(5) . 1_554 ?
O6 Sm1 Sm1 142.2(5) 1_554 1_556 ?
O6 Sm1 Cd2 84.5(4) 1_554 . ?
O6 Sm1 Cd2 85.4(4) . 1_554 ?
O6 Sm1 Cd2 34.4(3) . . ?
O6 Sm1 Cd2 84.5(4) 1_554 2_565 ?
O6 Sm1 Cd2 34.4(3) . 2_565 ?
O6 Sm1 Cd2 33.4(2) 1_554 2_564 ?
O6 Sm1 Cd2 33.4(2) 1_554 1_554 ?
O6 Sm1 Cd2 85.4(4) . 2_564 ?
O6 Sm1 O3 97.9(3) . 4 ?
O6 Sm1 O3 97.9(3) . 3 ?
O6 Sm1 O3 104.4(3) 1_554 3 ?
O6 Sm1 O3 104.4(3) 1_554 4 ?
O6 Sm1 O4 81.2(7) . 3_556 ?
O6 Sm1 O4 81.7(7) 1_554 3 ?
O6 Sm1 O4 175.3(7) 1_554 3_556 ?
O6 Sm1 O4 174.8(7) . 3 ?
O6 Sm1 O6 103.5(7) . 1_554 ?
B1 Cd1 O2 101.5(5) 4 1_554 ?
B1 Cd1 O4 143.1(6) 4 . ?
O1 Cd1 B1 29.6(5) 4 4 ?
O1 Cd1 O2 54.3(5) 4 4 ?
O1 Cd1 O2 71.9(5) 4 1_554 ?
O1 Cd1 O4 162.1(5) 4 . ?
O2 Cd1 B1 28.9(5) 4 4 ?
O2 Cd1 B1 72.2(5) 4_554 4 ?
O2 Cd1 O1 80.3(5) 4_554 4 ?
O2 Cd1 O2 87.8(6) 4_554 4 ?
O2 Cd1 O2 123.0(3) 4 1_554 ?
O2 Cd1 O2 101.7(4) 4_554 1_554 ?
O2 Cd1 O4 115.1(5) 4_554 . ?
O2 Cd1 O4 111.4(5) 1_554 . ?
O2 Cd1 O4 114.6(5) 4 . ?
O3 Cd1 B1 96.3(5) . 4 ?
O3 Cd1 B1 147.1(6) 1_554 4 ?
O3 Cd1 O1 121.9(5) 1_554 4 ?
O3 Cd1 O1 90.4(5) . 4 ?
O3 Cd1 O2 54.1(5) 1_554 1_554 ?
O3 Cd1 O2 176.0(5) 1_554 4 ?
O3 Cd1 O2 81.2(5) . 4 ?
O3 Cd1 O2 90.2(6) 1_554 4_554 ?
O3 Cd1 O2 168.5(5) . 4_554 ?
O3 Cd1 O2 81.8(4) . 1_554 ?
O3 Cd1 O3 100.6(6) 1_554 . ?
O3 Cd1 O4 73.1(5) . . ?
O3 Cd1 O4 69.4(6) 1_554 . ?
O3 Cd1 O5 107.5(5) 1_554 . ?
O5 Cd1 B1 96.4(5) . 4 ?
O5 Cd1 O1 126.0(5) . 4 ?
O5 Cd1 O2 79.0(4) . 4_554 ?
O5 Cd1 O2 161.4(4) . 1_554 ?
O5 Cd1 O2 75.5(4) . 4 ?
O5 Cd1 O3 101.3(5) . . ?
O5 Cd1 O4 53.5(5) . . ?
Sm1 Cd2 Sm1 56.36(2) . 1_556 ?
O1 Cd2 Sm1 59.3(4) 4 . ?
O1 Cd2 Sm1 58.3(4) 4_556 1_556 ?
O1 Cd2 Sm1 101.8(4) 4 1_556 ?
O1 Cd2 Sm1 100.1(4) 4_556 . ?
O1 Cd2 O1 97.1(5) 4_556 4 ?
O1 Cd2 O5 167.6(5) 4_556 4_455 ?
O1 Cd2 O5 81.7(4) 4_556 4_456 ?
O2 Cd2 Sm1 142.7(4) . 1_556 ?
O2 Cd2 Sm1 148.6(3) . . ?
O2 Cd2 O1 85.2(7) . 4_556 ?
O2 Cd2 O1 89.3(5) . 4 ?
O2 Cd2 O5 78.4(5) . 4_456 ?
O2 Cd2 O5 82.4(6) . 4_455 ?
O5 Cd2 Sm1 132.9(3) 4_456 . ?
O5 Cd2 Sm1 134.1(3) 4_455 1_556 ?
O5 Cd2 Sm1 88.0(3) 4_456 1_556 ?
O5 Cd2 Sm1 89.8(3) 4_455 . ?
O5 Cd2 O1 167.7(5) 4_456 4 ?
O5 Cd2 O1 81.4(4) 4_455 4 ?
O5 Cd2 O5 97.0(5) 4_455 4_456 ?
O6 Cd2 Sm1 33.9(4) . . ?
O6 Cd2 Sm1 33.7(5) . 1_556 ?
O6 Cd2 O1 92.8(6) . 4 ?
O6 Cd2 O1 91.4(6) . 4_556 ?
O6 Cd2 O2 176.2(7) . . ?
O6 Cd2 O5 99.4(5) . 4_456 ?
O6 Cd2 O5 100.9(5) . 4_455 ?
O1 B1 Cd1 60.7(10) . 4_455 ?
O2 B1 Cd1 71.1(11) . 4_455 ?
O2 B1 O1 117.2(17) . . ?
O3 B1 Cd1 139.4(12) . 4_455 ?
O3 B1 O1 121.8(17) . . ?
O3 B1 O2 121.0(17) . . ?
O5 B2 O4 119.1(12) . . ?
O5 B2 O4 119.1(12) 2 . ?
O5 B2 O5 122(2) . 2 ?
Cd2 O1 Cd1 96.4(6) 4_454 4_455 ?
Cd2 O1 Cd1 127.4(7) 4_455 4_455 ?
Cd2 O1 Cd2 97.1(5) 4_454 4_455 ?
B1 O1 Cd1 89.7(11) . 4_455 ?
B1 O1 Cd2 145.0(13) . 4_454 ?
B1 O1 Cd2 106.3(12) . 4_455 ?
Cd2 O2 Cd1 99.9(5) . 4_456 ?
B1 O2 Cd1 123.1(12) . 4_456 ?
B1 O2 Cd2 136.2(11) . . ?
Cd1 O3 Sm1 109.9(5) . 3_445 ?
Cd1 O3 Sm1 117.4(6) 1_556 3_445 ?
Cd1 O3 Cd1 100.6(6) 1_556 . ?
B1 O3 Sm1 108.9(12) . 3_445 ?
B1 O3 Cd1 117.6(12) . . ?
B1 O3 Cd1 102.5(11) . 1_556 ?
Sm1 O4 Sm1 93.6(7) 3_445 3_444 ?
Sm1 O4 Cd1 95.1(4) 3_445 . ?
Sm1 O4 Cd1 97.8(4) 3_444 . ?
B2 O4 Sm1 127.0(16) . 3_445 ?
B2 O4 Sm1 139.4(16) . 3_444 ?
B2 O4 Cd1 80.4(4) . . ?
Cd1 O5 Cd2 107.0(5) . 4 ?
Cd1 O5 Cd2 101.1(5) . 4_554 ?
Cd2 O5 Cd2 97.0(5) 4 4_554 ?
B2 O5 Cd1 107.0(13) . . ?
B2 O5 Cd2 124.1(14) . 4 ?
B2 O5 Cd2 118.0(13) . 4_554 ?
Sm1 O6 Sm1 103.5(7) . 1_556 ?
Sm1 O6 Cd2 111.6(6) . 2_565 ?
Sm1 O6 Cd2 111.6(6) . . ?
Cd2 O6 Sm1 112.8(6) 2_565 1_556 ?
Cd2 O6 Sm1 112.8(6) . 1_556 ?
Cd2 O6 Cd2 104.7(7) . 2_565 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.85(4)
2 0.15(4)

####################################################################### 
# 
# 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_Cd4TbO(BO3)3
_database_code_depnum_ccdc_archive 'CCDC 2132091'
loop_
_audit_author_name
_audit_author_address
cmy
;fjirsm
China
;
_audit_update_record             
;
2022-01-03 deposited with the CCDC.	2022-02-11 downloaded from the CCDC.
;
_audit_creation_date             2021-09-29
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(B6 Cd8 O20 Tb2)'
_chemical_formula_sum            'B3 Cd4 O10 Tb'
_chemical_formula_weight         800.95
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           8
_space_group_name_H-M_alt        'C 1 m 1'
_space_group_name_Hall           'C -2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'

_cell_length_a                   7.9549(7)
_cell_length_b                   15.7709(14)
_cell_length_c                   3.4813(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.227(9)
_cell_angle_gamma                90
_cell_volume                     429.81(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3037
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.2160
_cell_measurement_theta_min      2.5270
_shelx_estimated_absorpt_T_max   0.075
_shelx_estimated_absorpt_T_min   0.040
_exptl_absorpt_coefficient_mu    17.899
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.9f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    6.189
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            4718
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_min         2.905
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.984
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                975
_reflns_number_total             983
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.019
_refine_diff_density_min         -1.325
_refine_diff_density_rms         0.249
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.16(3)
_refine_ls_extinction_coef       0.0027(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         983
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0244
_refine_ls_restrained_S_all      1.080
_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)+(0.0284P)²+7.9315P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0601
_refine_ls_wR_factor_ref         0.0608
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.84(3)
 0.16(3)
2. Uiso/Uaniso restraints and constraints
Uanis(O4) \\sim Ueq, Uanis(B2) \\sim Ueq, Uanis(B1) \\sim Ueq: with sigma of
0.003 and sigma for terminal atoms of 0.006
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.85016(13) 0.5000 0.4982(3) 0.0174(3) Uani 1 2 d S T P . .
Cd1 Cd 0.61627(14) 0.17862(6) 0.1420(3) 0.0108(3) Uani 1 1 d . . . . .
Cd2 Cd 0.49794(12) 0.38790(6) 0.8359(3) 0.0087(3) Uani 1 1 d . . . . .
B1 B 0.304(2) 0.1956(10) 0.582(5) 0.006(3) Uani 1 1 d . U . . .
B2 B 0.733(3) 0.0000 0.207(8) 0.010(4) Uani 1 2 d S TU P . .
O1 O 0.1461(17) 0.1771(9) 0.390(4) 0.030(3) Uani 1 1 d . . . . .
O2 O 0.3278(19) 0.2701(8) 0.798(4) 0.030(3) Uani 1 1 d . . . . .
O3 O 0.4424(15) 0.1445(8) 0.580(3) 0.018(3) Uani 1 1 d . . . . .
O4 O 0.555(2) 0.0000 0.091(6) 0.021(4) Uani 1 2 d S TU P . .
O5 O 0.8125(13) 0.0752(7) 0.263(3) 0.013(2) Uani 1 1 d . . . . .
O6 O 0.676(2) 0.5000 0.922(5) 0.014(3) Uani 1 2 d S T P . .


_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 Tb1 3.4813(3) 1_554 ?
Tb1 Tb1 3.4813(3) 1_556 ?
Tb1 Cd2 3.7413(13) 1_554 ?
Tb1 Cd2 3.6781(13) . ?
Tb1 Cd2 3.6781(13) 2_565 ?
Tb1 Cd2 3.7413(13) 2_564 ?
Tb1 O3 2.395(12) 4 ?
Tb1 O3 2.395(13) 3 ?
Tb1 O4 2.338(19) 3 ?
Tb1 O4 2.391(19) 3_556 ?
Tb1 O6 2.226(16) 1_554 ?
Tb1 O6 2.199(17) . ?
Cd1 B1 2.775(16) 4 ?
Cd1 O1 2.431(15) 4 ?
Cd1 O2 2.710(16) 4 ?
Cd1 O2 2.373(13) 4_554 ?
Cd1 O2 2.793(16) 1_554 ?
Cd1 O3 2.251(12) 1_554 ?
Cd1 O3 2.298(12) . ?
Cd1 O4 2.860(3) . ?
Cd1 O5 2.246(11) . ?
Cd2 Tb1 3.7414(13) 1_556 ?
Cd2 O1 2.345(14) 4 ?
Cd2 O1 2.313(13) 4_556 ?
Cd2 O2 2.288(12) . ?
Cd2 O5 2.334(10) 4_455 ?
Cd2 O5 2.346(11) 4_456 ?
Cd2 O6 2.251(10) . ?
B1 Cd1 2.775(16) 4_455 ?
B1 O1 1.35(2) . ?
B1 O2 1.39(2) . ?
B1 O3 1.364(18) . ?
B2 O4 1.40(3) . ?
B2 O5 1.343(16) . ?
B2 O5 1.343(16) 2 ?
O1 Cd1 2.431(15) 4_455 ?
O1 Cd2 2.345(14) 4_455 ?
O1 Cd2 2.313(13) 4_454 ?
O2 Cd1 2.373(13) 4_456 ?
O3 Tb1 2.395(12) 3_445 ?
O3 Cd1 2.251(12) 1_556 ?
O4 Tb1 2.338(19) 3_445 ?
O4 Tb1 2.391(19) 3_444 ?
O5 Cd2 2.334(10) 4 ?
O5 Cd2 2.346(11) 4_554 ?
O6 Tb1 2.226(16) 1_556 ?
O6 Cd2 2.251(10) 2_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
Tb1 Tb1 Tb1 180.0 1_554 1_556 ?
Tb1 Tb1 Cd2 62.94(2) 1_556 . ?
Tb1 Tb1 Cd2 61.10(2) 1_554 2_564 ?
Tb1 Tb1 Cd2 117.06(2) 1_554 2_565 ?
Tb1 Tb1 Cd2 118.90(2) 1_556 1_554 ?
Tb1 Tb1 Cd2 62.94(2) 1_556 2_565 ?
Tb1 Tb1 Cd2 118.90(2) 1_556 2_564 ?
Tb1 Tb1 Cd2 117.06(2) 1_554 . ?
Tb1 Tb1 Cd2 61.10(2) 1_554 1_554 ?
Cd2 Tb1 Cd2 55.959(19) . 1_554 ?
Cd2 Tb1 Cd2 83.94(3) 2_565 1_554 ?
Cd2 Tb1 Cd2 55.959(19) 2_565 2_564 ?
Cd2 Tb1 Cd2 83.94(3) . 2_564 ?
Cd2 Tb1 Cd2 56.40(3) 1_554 2_564 ?
Cd2 Tb1 Cd2 57.46(3) 2_565 . ?
O3 Tb1 Tb1 93.7(3) 4 1_554 ?
O3 Tb1 Tb1 93.7(3) 3 1_554 ?
O3 Tb1 Tb1 86.3(3) 3 1_556 ?
O3 Tb1 Tb1 86.3(3) 4 1_556 ?
O3 Tb1 Cd2 74.9(3) 3 2_565 ?
O3 Tb1 Cd2 78.7(3) 4 1_554 ?
O3 Tb1 Cd2 130.8(3) 3 . ?
O3 Tb1 Cd2 74.9(3) 4 . ?
O3 Tb1 Cd2 134.7(3) 3 1_554 ?
O3 Tb1 Cd2 78.7(3) 3 2_564 ?
O3 Tb1 Cd2 134.7(3) 4 2_564 ?
O3 Tb1 Cd2 130.8(3) 4 2_565 ?
O3 Tb1 O3 144.1(6) 3 4 ?
O4 Tb1 Tb1 136.8(5) 3 1_556 ?
O4 Tb1 Tb1 138.0(5) 3_556 1_554 ?
O4 Tb1 Tb1 43.2(5) 3 1_554 ?
O4 Tb1 Tb1 42.0(5) 3_556 1_556 ?
O4 Tb1 Cd2 99.4(4) 3_556 2_565 ?
O4 Tb1 Cd2 148.47(19) 3_556 2_564 ?
O4 Tb1 Cd2 98.8(4) 3 2_564 ?
O4 Tb1 Cd2 147.6(2) 3 . ?
O4 Tb1 Cd2 147.6(2) 3 2_565 ?
O4 Tb1 Cd2 99.4(4) 3_556 . ?
O4 Tb1 Cd2 148.5(2) 3_556 1_554 ?
O4 Tb1 Cd2 98.8(4) 3 1_554 ?
O4 Tb1 O3 80.8(3) 3 3 ?
O4 Tb1 O3 80.8(3) 3 4 ?
O4 Tb1 O3 75.5(3) 3_556 3 ?
O4 Tb1 O3 75.5(3) 3_556 4 ?
O4 Tb1 O4 94.8(7) 3 3_556 ?
O6 Tb1 Tb1 38.4(4) . 1_556 ?
O6 Tb1 Tb1 142.2(4) 1_554 1_556 ?
O6 Tb1 Tb1 37.8(4) 1_554 1_554 ?
O6 Tb1 Tb1 141.6(4) . 1_554 ?
O6 Tb1 Cd2 85.5(4) . 1_554 ?
O6 Tb1 Cd2 34.7(2) . . ?
O6 Tb1 Cd2 84.2(4) 1_554 . ?
O6 Tb1 Cd2 85.5(4) . 2_564 ?
O6 Tb1 Cd2 33.5(2) 1_554 1_554 ?
O6 Tb1 Cd2 84.2(4) 1_554 2_565 ?
O6 Tb1 Cd2 34.7(2) . 2_565 ?
O6 Tb1 Cd2 33.5(2) 1_554 2_564 ?
O6 Tb1 O3 103.7(3) 1_554 4 ?
O6 Tb1 O3 97.8(3) . 4 ?
O6 Tb1 O3 97.8(3) . 3 ?
O6 Tb1 O3 103.7(3) 1_554 3 ?
O6 Tb1 O4 175.2(6) . 3 ?
O6 Tb1 O4 80.4(6) . 3_556 ?
O6 Tb1 O4 81.0(6) 1_554 3 ?
O6 Tb1 O4 175.8(7) 1_554 3_556 ?
O6 Tb1 O6 103.8(7) . 1_554 ?
B1 Cd1 O2 100.8(4) 4 1_554 ?
B1 Cd1 O4 143.9(5) 4 . ?
O1 Cd1 B1 29.0(5) 4 4 ?
O1 Cd1 O2 54.2(4) 4 4 ?
O1 Cd1 O2 71.9(4) 4 1_554 ?
O1 Cd1 O4 161.6(5) 4 . ?
O2 Cd1 B1 29.4(4) 4 4 ?
O2 Cd1 B1 71.0(5) 4_554 4 ?
O2 Cd1 O1 80.0(5) 4_554 4 ?
O2 Cd1 O2 86.2(5) 4_554 4 ?
O2 Cd1 O2 123.2(2) 4 1_554 ?
O2 Cd1 O2 102.1(4) 4_554 1_554 ?
O2 Cd1 O4 111.3(4) 1_554 . ?
O2 Cd1 O4 115.7(5) 4_554 . ?
O2 Cd1 O4 114.8(5) 4 . ?
O3 Cd1 B1 97.5(5) . 4 ?
O3 Cd1 B1 146.9(5) 1_554 4 ?
O3 Cd1 O1 90.9(4) . 4 ?
O3 Cd1 O1 122.6(4) 1_554 4 ?
O3 Cd1 O2 91.4(5) 1_554 4_554 ?
O3 Cd1 O2 176.3(4) 1_554 4 ?
O3 Cd1 O2 168.2(5) . 4_554 ?
O3 Cd1 O2 82.4(4) . 4 ?
O3 Cd1 O2 54.6(4) 1_554 1_554 ?
O3 Cd1 O2 81.9(4) . 1_554 ?
O3 Cd1 O3 99.9(5) 1_554 . ?
O3 Cd1 O4 72.1(5) . . ?
O3 Cd1 O4 68.8(5) 1_554 . ?
O5 Cd1 B1 97.3(4) . 4 ?
O5 Cd1 O1 126.4(4) . 4 ?
O5 Cd1 O2 75.6(4) . 4 ?
O5 Cd1 O2 161.2(4) . 1_554 ?
O5 Cd1 O2 79.1(4) . 4_554 ?
O5 Cd1 O3 106.8(4) . 1_554 ?
O5 Cd1 O3 100.7(4) . . ?
O5 Cd1 O4 53.3(4) . . ?
Tb1 Cd2 Tb1 55.959(19) . 1_556 ?
O1 Cd2 Tb1 58.7(4) 4_556 1_556 ?
O1 Cd2 Tb1 59.8(4) 4 . ?
O1 Cd2 Tb1 100.1(4) 4_556 . ?
O1 Cd2 Tb1 101.8(4) 4 1_556 ?
O1 Cd2 O1 96.7(5) 4_556 4 ?
O1 Cd2 O5 167.0(5) 4 4_456 ?
O1 Cd2 O5 166.9(5) 4_556 4_455 ?
O1 Cd2 O5 82.3(4) 4_556 4_456 ?
O2 Cd2 Tb1 148.0(3) . . ?
O2 Cd2 Tb1 142.1(4) . 1_556 ?
O2 Cd2 O1 84.1(6) . 4_556 ?
O2 Cd2 O1 88.2(5) . 4 ?
O2 Cd2 O5 82.9(5) . 4_455 ?
O2 Cd2 O5 78.8(4) . 4_456 ?
O5 Cd2 Tb1 133.1(3) 4_456 . ?
O5 Cd2 Tb1 134.4(3) 4_455 1_556 ?
O5 Cd2 Tb1 88.8(3) 4_456 1_556 ?
O5 Cd2 Tb1 90.5(3) 4_455 . ?
O5 Cd2 O1 81.9(4) 4_455 4 ?
O5 Cd2 O5 96.1(4) 4_455 4_456 ?
O6 Cd2 Tb1 33.1(4) . 1_556 ?
O6 Cd2 Tb1 33.8(4) . . ?
O6 Cd2 O1 91.2(5) . 4_556 ?
O6 Cd2 O1 93.1(5) . 4 ?
O6 Cd2 O2 175.2(6) . . ?
O6 Cd2 O5 99.9(5) . 4_456 ?
O6 Cd2 O5 101.8(5) . 4_455 ?
O1 B1 Cd1 61.2(9) . 4_455 ?
O1 B1 O2 118.5(14) . . ?
O1 B1 O3 123.5(15) . . ?
O2 B1 Cd1 72.7(9) . 4_455 ?
O3 B1 Cd1 140.9(11) . 4_455 ?
O3 B1 O2 118.0(14) . . ?
O5 B2 O4 118.0(11) . . ?
O5 B2 O4 118.0(11) 2 . ?
O5 B2 O5 124(2) . 2 ?
Cd2 O1 Cd1 128.0(6) 4_455 4_455 ?
Cd2 O1 Cd1 96.6(5) 4_454 4_455 ?
Cd2 O1 Cd2 96.7(5) 4_454 4_455 ?
B1 O1 Cd1 89.8(10) . 4_455 ?
B1 O1 Cd2 107.5(10) . 4_455 ?
B1 O1 Cd2 143.3(11) . 4_454 ?
Cd2 O2 Cd1 99.2(5) . 4_456 ?
B1 O2 Cd1 121.4(10) . 4_456 ?
B1 O2 Cd2 137.6(10) . . ?
Cd1 O3 Tb1 117.3(5) 1_556 3_445 ?
Cd1 O3 Tb1 110.6(5) . 3_445 ?
Cd1 O3 Cd1 99.9(5) 1_556 . ?
B1 O3 Tb1 109.4(10) . 3_445 ?
B1 O3 Cd1 116.4(9) . . ?
B1 O3 Cd1 103.1(9) . 1_556 ?
Tb1 O4 Tb1 94.8(6) 3_445 3_444 ?
Tb1 O4 Cd1 95.3(4) 3_445 . ?
Tb1 O4 Cd1 97.8(4) 3_444 . ?
B2 O4 Tb1 127.0(15) . 3_445 ?
B2 O4 Tb1 138.2(15) . 3_444 ?
B2 O4 Cd1 80.1(4) . . ?
Cd1 O5 Cd2 107.0(4) . 4 ?
Cd1 O5 Cd2 101.3(4) . 4_554 ?
Cd2 O5 Cd2 96.1(4) 4 4_554 ?
B2 O5 Cd1 108.6(12) . . ?
B2 O5 Cd2 117.5(13) . 4_554 ?
B2 O5 Cd2 123.7(13) . 4 ?
Tb1 O6 Tb1 103.8(7) . 1_556 ?
Tb1 O6 Cd2 111.5(5) . 2_565 ?
Tb1 O6 Cd2 113.4(5) 1_556 . ?
Tb1 O6 Cd2 113.4(5) 1_556 2_565 ?
Tb1 O6 Cd2 111.5(5) . . ?
Cd2 O6 Cd2 103.5(6) 2_565 . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.84(3)
2 0.16(3)

####################################################################### 
# 
# 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_Cd4EuO(BO3)3
_database_code_depnum_ccdc_archive 'CCDC 2132090'
loop_
_audit_author_name
_audit_author_address
cmy
;fjirsm
China
;
_audit_update_record             
;
2022-01-03 deposited with the CCDC.	2022-02-11 downloaded from the CCDC.
;
_audit_creation_date             2021-09-29
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(B6 Cd8 Eu2 O20)'
_chemical_formula_sum            'B3 Cd4 Eu O10'
_chemical_formula_weight         793.99
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           8
_space_group_name_H-M_alt        'C 1 m 1'
_space_group_name_Hall           'C -2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'

_cell_length_a                   7.9673(9)
_cell_length_b                   15.7619(17)
_cell_length_c                   3.4932(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.186(11)
_cell_angle_gamma                90
_cell_volume                     431.76(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1930
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.0440
_cell_measurement_theta_min      2.8400
_shelx_estimated_absorpt_T_max   0.081
_shelx_estimated_absorpt_T_min   0.043
_exptl_absorpt_coefficient_mu    16.891
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.9f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    6.107
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            2851
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.101
_diffrn_reflns_theta_min         2.584
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.980
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                962
_reflns_number_total             973
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.505
_refine_diff_density_min         -1.642
_refine_diff_density_rms         0.298
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.15(4)
_refine_ls_extinction_coef       0.0122(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         973
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0293
_refine_ls_restrained_S_all      1.054
_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+5.0781P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0758
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.85(4)
 0.15(4)
2. Uiso/Uaniso restraints and constraints
Uanis(B1) \\sim Ueq, Uanis(B2) \\sim Ueq, Uanis(O4) \\sim Ueq: with sigma of
0.003 and sigma for terminal atoms of 0.006
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.84900(17) 0.5000 0.4970(3) 0.0175(4) Uani 1 2 d S T P . .
Cd1 Cd 0.61690(16) 0.17836(7) 0.1436(3) 0.0103(4) Uani 1 1 d . . . . .
Cd2 Cd 0.49832(14) 0.38771(8) 0.8356(3) 0.0088(4) Uani 1 1 d . . . . .
B1 B 0.306(2) 0.1971(12) 0.590(5) 0.005(3) Uani 1 1 d . U . . .
B2 B 0.730(4) 0.0000 0.204(9) 0.010(5) Uani 1 2 d S TU P . .
O1 O 0.147(2) 0.1782(10) 0.385(5) 0.027(4) Uani 1 1 d . . . . .
O2 O 0.325(2) 0.2710(9) 0.795(4) 0.024(4) Uani 1 1 d . . . . .
O3 O 0.4451(17) 0.1461(9) 0.582(4) 0.018(3) Uani 1 1 d . . . . .
O4 O 0.558(3) 0.0000 0.099(6) 0.017(4) Uani 1 2 d S TU P . .
O5 O 0.8129(16) 0.0753(8) 0.264(3) 0.011(3) Uani 1 1 d . . . . .
O6 O 0.673(2) 0.5000 0.920(5) 0.011(4) Uani 1 2 d S T P . .


_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 Eu1 3.4932(4) 1_554 ?
Eu1 Eu1 3.4932(4) 1_556 ?
Eu1 Cd2 3.6752(16) 2_565 ?
Eu1 Cd2 3.6752(16) . ?
Eu1 B1 3.15(2) 3 ?
Eu1 B1 3.15(2) 4 ?
Eu1 O3 2.429(15) 4 ?
Eu1 O3 2.429(15) 3 ?
Eu1 O4 2.44(2) 3_556 ?
Eu1 O4 2.35(2) 3 ?
Eu1 O6 2.243(18) 1_554 ?
Eu1 O6 2.207(19) . ?
Cd1 Eu1 3.8620(15) 3_445 ?
Cd1 Eu1 3.9818(15) 3_444 ?
Cd1 B1 2.779(18) 4 ?
Cd1 O1 2.411(16) 4 ?
Cd1 O2 2.689(17) 4 ?
Cd1 O2 2.360(14) 4_554 ?
Cd1 O2 2.834(18) 1_554 ?
Cd1 O3 2.242(14) 1_554 ?
Cd1 O3 2.285(13) . ?
Cd1 O4 2.850(4) . ?
Cd1 O5 2.241(13) . ?
Cd2 Eu1 3.7407(16) 1_556 ?
Cd2 O1 2.370(16) 4 ?
Cd2 O1 2.316(15) 4_556 ?
Cd2 O2 2.290(13) . ?
Cd2 O5 2.353(12) 4_456 ?
Cd2 O5 2.339(12) 4_455 ?
Cd2 O6 2.240(11) . ?
B1 Eu1 3.15(2) 3_445 ?
B1 Cd1 2.779(18) 4_455 ?
B1 O1 1.37(2) . ?
B1 O2 1.36(2) . ?
B1 O3 1.38(2) . ?
B2 O4 1.35(4) . ?
B2 O5 1.36(2) . ?
B2 O5 1.36(2) 2 ?
O1 Cd1 2.411(16) 4_455 ?
O1 Cd2 2.370(16) 4_455 ?
O1 Cd2 2.316(15) 4_454 ?
O2 Cd1 2.360(14) 4_456 ?
O3 Eu1 2.429(15) 3_445 ?
O3 Cd1 2.242(14) 1_556 ?
O4 Eu1 2.35(2) 3_445 ?
O4 Eu1 2.44(2) 3_444 ?
O5 Cd2 2.353(12) 4_554 ?
O5 Cd2 2.339(12) 4 ?
O6 Eu1 2.243(17) 1_556 ?
O6 Cd2 2.240(11) 2_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
Eu1 Eu1 Eu1 180.00(4) 1_554 1_556 ?
Eu1 Eu1 Cd2 117.15(3) 1_554 . ?
Eu1 Eu1 Cd2 62.85(3) 1_556 . ?
Eu1 Eu1 Cd2 62.85(3) 1_556 2_565 ?
Eu1 Eu1 Cd2 117.15(3) 1_554 2_565 ?
Cd2 Eu1 Cd2 57.58(4) . 2_565 ?
B1 Eu1 Eu1 97.1(3) 4 1_554 ?
B1 Eu1 Eu1 82.9(3) 4 1_556 ?
B1 Eu1 Eu1 82.9(3) 3 1_556 ?
B1 Eu1 Eu1 97.1(3) 3 1_554 ?
B1 Eu1 Cd2 52.3(3) 4 . ?
B1 Eu1 Cd2 109.8(3) 3 . ?
B1 Eu1 Cd2 109.8(3) 4 2_565 ?
B1 Eu1 Cd2 52.3(3) 3 2_565 ?
B1 Eu1 B1 161.2(7) 4 3 ?
O3 Eu1 Eu1 93.8(3) 3 1_554 ?
O3 Eu1 Eu1 86.2(3) 4 1_556 ?
O3 Eu1 Eu1 86.2(3) 3 1_556 ?
O3 Eu1 Eu1 93.8(3) 4 1_554 ?
O3 Eu1 Cd2 75.2(3) 3 2_565 ?
O3 Eu1 Cd2 131.2(3) 4 2_565 ?
O3 Eu1 Cd2 75.2(3) 4 . ?
O3 Eu1 Cd2 131.2(3) 3 . ?
O3 Eu1 B1 163.9(5) 3 4 ?
O3 Eu1 B1 24.5(4) 4 4 ?
O3 Eu1 B1 24.5(4) 3 3 ?
O3 Eu1 B1 163.9(5) 4 3 ?
O3 Eu1 O3 143.0(7) 3 4 ?
O3 Eu1 O4 75.1(3) 3 3_556 ?
O3 Eu1 O4 75.1(3) 4 3_556 ?
O4 Eu1 Eu1 137.9(5) 3_556 1_554 ?
O4 Eu1 Eu1 135.8(5) 3 1_556 ?
O4 Eu1 Eu1 44.2(5) 3 1_554 ?
O4 Eu1 Eu1 42.1(5) 3_556 1_556 ?
O4 Eu1 Cd2 99.4(4) 3_556 . ?
O4 Eu1 Cd2 148.1(2) 3 2_565 ?
O4 Eu1 Cd2 99.4(4) 3_556 2_565 ?
O4 Eu1 Cd2 148.1(2) 3 . ?
O4 Eu1 B1 88.9(3) 3_556 3 ?
O4 Eu1 B1 99.4(3) 3 3 ?
O4 Eu1 B1 88.9(3) 3_556 4 ?
O4 Eu1 B1 99.4(3) 3 4 ?
O4 Eu1 O3 80.3(3) 3 3 ?
O4 Eu1 O3 80.3(3) 3 4 ?
O4 Eu1 O4 93.7(7) 3 3_556 ?
O6 Eu1 Eu1 142.1(5) 1_554 1_556 ?
O6 Eu1 Eu1 38.6(5) . 1_556 ?
O6 Eu1 Eu1 141.4(5) . 1_554 ?
O6 Eu1 Eu1 37.9(5) 1_554 1_554 ?
O6 Eu1 Cd2 34.5(2) . 2_565 ?
O6 Eu1 Cd2 84.3(4) 1_554 2_565 ?
O6 Eu1 Cd2 84.3(4) 1_554 . ?
O6 Eu1 Cd2 34.5(2) . . ?
O6 Eu1 B1 80.6(3) . 4 ?
O6 Eu1 B1 80.6(3) . 3 ?
O6 Eu1 B1 91.8(3) 1_554 4 ?
O6 Eu1 B1 91.8(3) 1_554 3 ?
O6 Eu1 O3 98.2(3) . 4 ?
O6 Eu1 O3 104.1(3) 1_554 4 ?
O6 Eu1 O3 104.1(3) 1_554 3 ?
O6 Eu1 O3 98.2(3) . 3 ?
O6 Eu1 O4 174.5(7) . 3 ?
O6 Eu1 O4 80.8(7) . 3_556 ?
O6 Eu1 O4 175.8(7) 1_554 3_556 ?
O6 Eu1 O4 82.1(7) 1_554 3 ?
O6 Eu1 O6 103.4(7) . 1_554 ?
Eu1 Cd1 Eu1 52.864(19) 3_445 3_444 ?
B1 Cd1 Eu1 127.6(4) 4 3_445 ?
B1 Cd1 Eu1 179.5(4) 4 3_444 ?
B1 Cd1 O2 101.5(5) 4 1_554 ?
B1 Cd1 O4 142.7(5) 4 . ?
O1 Cd1 Eu1 150.6(4) 4 3_444 ?
O1 Cd1 Eu1 126.7(4) 4 3_445 ?
O1 Cd1 B1 29.6(5) 4 4 ?
O1 Cd1 O2 71.9(5) 4 1_554 ?
O1 Cd1 O2 54.3(5) 4 4 ?
O1 Cd1 O4 161.7(5) 4 . ?
O2 Cd1 Eu1 93.1(3) 1_554 3_445 ?
O2 Cd1 Eu1 152.7(4) 4_554 3_445 ?
O2 Cd1 Eu1 78.7(3) 1_554 3_444 ?
O2 Cd1 Eu1 151.4(3) 4 3_444 ?
O2 Cd1 Eu1 107.5(4) 4_554 3_444 ?
O2 Cd1 Eu1 103.7(3) 4 3_445 ?
O2 Cd1 B1 72.0(5) 4_554 4 ?
O2 Cd1 B1 28.8(5) 4 4 ?
O2 Cd1 O1 80.1(5) 4_554 4 ?
O2 Cd1 O2 87.3(5) 4_554 4 ?
O2 Cd1 O2 101.7(4) 4_554 1_554 ?
O2 Cd1 O2 123.1(3) 4 1_554 ?
O2 Cd1 O4 114.2(5) 4 . ?
O2 Cd1 O4 115.4(5) 4_554 . ?
O2 Cd1 O4 111.7(5) 1_554 . ?
O3 Cd1 Eu1 80.1(4) 1_554 3_445 ?
O3 Cd1 Eu1 36.2(4) . 3_445 ?
O3 Cd1 Eu1 84.2(4) . 3_444 ?
O3 Cd1 Eu1 33.0(4) 1_554 3_444 ?
O3 Cd1 B1 96.3(5) . 4 ?
O3 Cd1 B1 146.9(6) 1_554 4 ?
O3 Cd1 O1 90.4(5) . 4 ?
O3 Cd1 O1 121.8(5) 1_554 4 ?
O3 Cd1 O2 54.1(5) 1_554 1_554 ?
O3 Cd1 O2 175.6(5) 1_554 4 ?
O3 Cd1 O2 90.1(6) 1_554 4_554 ?
O3 Cd1 O2 168.2(5) . 4_554 ?
O3 Cd1 O2 81.9(4) . 1_554 ?
O3 Cd1 O2 81.4(5) . 4 ?
O3 Cd1 O3 101.0(6) 1_554 . ?
O3 Cd1 O4 72.8(5) . . ?
O3 Cd1 O4 70.1(6) 1_554 . ?
O4 Cd1 Eu1 37.3(4) . 3_445 ?
O4 Cd1 Eu1 37.4(4) . 3_444 ?
O5 Cd1 Eu1 79.6(3) . 3_445 ?
O5 Cd1 Eu1 83.1(3) . 3_444 ?
O5 Cd1 B1 96.7(5) . 4 ?
O5 Cd1 O1 126.3(5) . 4 ?
O5 Cd1 O2 79.2(4) . 4_554 ?
O5 Cd1 O2 161.1(4) . 1_554 ?
O5 Cd1 O2 75.6(4) . 4 ?
O5 Cd1 O3 107.3(5) . 1_554 ?
O5 Cd1 O3 101.2(5) . . ?
O5 Cd1 O4 53.0(5) . . ?
Eu1 Cd2 Eu1 56.20(2) . 1_556 ?
O1 Cd2 Eu1 102.2(4) 4 1_556 ?
O1 Cd2 Eu1 58.9(4) 4_556 1_556 ?
O1 Cd2 Eu1 60.0(4) 4 . ?
O1 Cd2 Eu1 100.2(4) 4_556 . ?
O1 Cd2 O1 96.4(5) 4_556 4 ?
O1 Cd2 O5 82.6(5) 4_556 4_456 ?
O1 Cd2 O5 166.7(5) 4_556 4_455 ?
O2 Cd2 Eu1 148.4(3) . . ?
O2 Cd2 Eu1 142.6(4) . 1_556 ?
O2 Cd2 O1 84.6(6) . 4_556 ?
O2 Cd2 O1 88.5(5) . 4 ?
O2 Cd2 O5 78.3(5) . 4_456 ?
O2 Cd2 O5 82.2(6) . 4_455 ?
O5 Cd2 Eu1 134.4(3) 4_455 1_556 ?
O5 Cd2 Eu1 90.4(3) 4_455 . ?
O5 Cd2 Eu1 88.5(3) 4_456 1_556 ?
O5 Cd2 Eu1 133.1(3) 4_456 . ?
O5 Cd2 O1 81.7(4) 4_455 4 ?
O5 Cd2 O1 166.9(5) 4_456 4 ?
O5 Cd2 O5 96.2(4) 4_455 4_456 ?
O6 Cd2 Eu1 34.0(5) . . ?
O6 Cd2 Eu1 33.5(4) . 1_556 ?
O6 Cd2 O1 91.8(6) . 4_556 ?
O6 Cd2 O1 93.5(6) . 4 ?
O6 Cd2 O2 176.0(7) . . ?
O6 Cd2 O5 101.5(5) . 4_455 ?
O6 Cd2 O5 99.6(5) . 4_456 ?
Cd1 B1 Eu1 134.2(7) 4_455 3_445 ?
O1 B1 Eu1 80.7(11) . 3_445 ?
O1 B1 Cd1 60.2(10) . 4_455 ?
O1 B1 O3 122.4(17) . . ?
O2 B1 Eu1 153.4(13) . 3_445 ?
O2 B1 Cd1 71.9(11) . 4_455 ?
O2 B1 O1 117.9(16) . . ?
O2 B1 O3 119.7(16) . . ?
O3 B1 Eu1 47.0(9) . 3_445 ?
O3 B1 Cd1 139.5(12) . 4_455 ?
O4 B2 O5 119.0(13) . 2 ?
O4 B2 O5 119.0(13) . . ?
O5 B2 O5 122(3) 2 . ?
Cd2 O1 Cd1 97.2(6) 4_454 4_455 ?
Cd2 O1 Cd1 127.8(7) 4_455 4_455 ?
Cd2 O1 Cd2 96.4(5) 4_454 4_455 ?
B1 O1 Cd1 90.2(12) . 4_455 ?
B1 O1 Cd2 105.8(12) . 4_455 ?
B1 O1 Cd2 145.0(13) . 4_454 ?
Cd2 O2 Cd1 99.7(5) . 4_456 ?
B1 O2 Cd1 122.5(11) . 4_456 ?
B1 O2 Cd2 136.8(11) . . ?
Cd1 O3 Eu1 116.9(6) 1_556 3_445 ?
Cd1 O3 Eu1 110.0(5) . 3_445 ?
Cd1 O3 Cd1 101.0(6) 1_556 . ?
B1 O3 Eu1 108.6(11) . 3_445 ?
B1 O3 Cd1 102.7(10) . 1_556 ?
B1 O3 Cd1 117.8(11) . . ?
Eu1 O4 Eu1 93.7(7) 3_445 3_444 ?
Eu1 O4 Cd1 97.4(4) 3_444 . ?
Eu1 O4 Cd1 95.5(4) 3_445 . ?
B2 O4 Eu1 128.8(16) . 3_445 ?
B2 O4 Eu1 137.5(16) . 3_444 ?
B2 O4 Cd1 80.5(4) . . ?
Cd1 O5 Cd2 107.0(5) . 4 ?
Cd1 O5 Cd2 101.3(5) . 4_554 ?
Cd2 O5 Cd2 96.2(4) 4 4_554 ?
B2 O5 Cd1 107.4(14) . . ?
B2 O5 Cd2 124.4(14) . 4 ?
B2 O5 Cd2 117.7(14) . 4_554 ?
Eu1 O6 Eu1 103.4(7) . 1_556 ?
Eu1 O6 Cd2 111.5(6) . 2_565 ?
Eu1 O6 Cd2 111.5(6) . . ?
Cd2 O6 Eu1 113.1(5) 2_565 1_556 ?
Cd2 O6 Eu1 113.1(5) . 1_556 ?
Cd2 O6 Cd2 104.4(7) . 2_565 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.85(4)
2 0.15(4)

