# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_Y
_database_code_depnum_ccdc_archive 'CCDC 1950695'
loop_
_audit_author_name
_audit_author_address
'Zhao Dan'
;Henan Polytechnic University
China
;

_audit_update_record             
;
2019-09-01 deposited with the CCDC.	2020-06-29 downloaded from the CCDC.
;
_publcif_datablock.id            {778ee695-36f8-4928-8164-edf2a2b734ac}
# publcif _publ_body_element loop end

_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            'B Cs Na2 O11 P2 Y2'
_chemical_formula_weight         605.46

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_H-M_alt        'C m c m'
_space_group_name_Hall           '-C 2c 2'

_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, -y, -z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, 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, y, z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   6.9491(6)
_cell_length_b                   14.9073(12)
_cell_length_c                   10.6201(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1100.16(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    938
_cell_measurement_theta_min      3.60
_cell_measurement_theta_max      24.27

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.655
_exptl_crystal_F_000             1112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    14.178
_shelx_estimated_absorpt_T_min   0.185
_shelx_estimated_absorpt_T_max   0.281
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.134
_exptl_absorpt_correction_T_max  0.406
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex 2 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 83.33
_diffrn_reflns_number            3636
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.234
_diffrn_reflns_theta_max         28.283
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             766
_reflns_number_gt                735
_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       'Bruker Apex2'
_computing_cell_refinement       'Bruker Apex2'
_computing_data_reduction        'Bruker Apex2'
_computing_structure_solution    'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_publication_material  'SHELXL-2017/1 (Sheldrick, 2017)'
_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+3.7746P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.0037(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         766
_refine_ls_number_parameters     59
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0197
_refine_ls_wR_factor_ref         0.0481
_refine_ls_wR_factor_gt          0.0478
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_restrained_S_all      1.163
_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
Cs1 Cs 0.000000 0.01686(3) 0.250000 0.02577(15) Uani 1 4 d S T P . .
Na1 Na 0.2439(2) 0.25485(13) 0.250000 0.0182(4) Uani 1 2 d S T P . .
Y1 Y -0.500000 -0.11894(2) 0.46886(3) 0.00442(12) Uani 1 2 d S T P . .
B1 B -0.500000 0.0159(4) 0.750000 0.0069(11) Uani 1 4 d S T P . .
P1 P 0.000000 0.18277(6) 0.52342(9) 0.0057(2) Uani 1 2 d S T P . .
O1 O 0.000000 0.26486(18) 0.6127(3) 0.0094(5) Uani 1 2 d S T P . .
O2 O 0.000000 0.22414(18) 0.3912(3) 0.0105(6) Uani 1 2 d S T P . .
O3 O 0.1794(3) 0.12575(13) 0.5476(2) 0.0132(4) Uani 1 1 d . . . . .
O4 O -0.500000 -0.02435(17) 0.6341(3) 0.0097(6) Uani 1 2 d S T P . .
O5 O -0.500000 0.1091(2) 0.750000 0.0116(8) Uani 1 4 d S T P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cs1 0.0281(2) 0.0170(2) 0.0322(3) 0.000 0.000 0.000
Na1 0.0109(8) 0.0330(10) 0.0108(8) 0.000 0.000 -0.0013(7)
Y1 0.00514(18) 0.00376(18) 0.00435(19) -0.00012(12) 0.000 0.000
B1 0.011(3) 0.003(2) 0.006(3) 0.000 0.000 0.000
P1 0.0047(4) 0.0054(4) 0.0072(5) 0.0013(3) 0.000 0.000
O1 0.0149(13) 0.0091(13) 0.0043(12) 0.0012(10) 0.000 0.000
O2 0.0141(14) 0.0110(13) 0.0064(13) 0.0024(11) 0.000 0.000
O3 0.0047(9) 0.0115(9) 0.0234(12) 0.0050(8) -0.0005(8) 0.0021(7)
O4 0.0194(15) 0.0052(12) 0.0045(13) -0.0007(9) 0.000 0.000
O5 0.023(2) 0.0058(18) 0.0056(18) 0.000 0.000 0.000

_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
Cs1 O3 3.270(2) 2_554 ?
Cs1 O3 3.270(2) 12 ?
Cs1 O3 3.270(2) 3_556 ?
Cs1 O3 3.270(2) 9_556 ?
Cs1 O2 3.435(3) 10_556 ?
Cs1 O2 3.435(3) . ?
Cs1 O4 3.6877(10) 9_556 ?
Cs1 O4 3.6877(9) 2_454 ?
Cs1 O4 3.6877(10) 2_554 ?
Cs1 O4 3.6877(9) 9_456 ?
Na1 O2 2.309(2) . ?
Na1 O2 2.309(2) 10_556 ?
Na1 O1 2.319(2) 13_556 ?
Na1 O1 2.319(2) 6_554 ?
Na1 O5 2.643(3) 13_456 ?
Na1 O3 2.841(2) 13_556 ?
Na1 O3 2.841(2) 6_554 ?
Y1 O3 2.237(2) 3_456 ?
Y1 O3 2.237(2) 9_556 ?
Y1 O4 2.251(3) . ?
Y1 O1 2.309(3) 5_445 ?
Y1 O5 2.3290(5) 9_456 ?
Y1 O4 2.400(3) 9_456 ?
Y1 O2 2.480(3) 5_445 ?
B1 O4 1.369(4) . ?
B1 O4 1.369(4) 10_557 ?
B1 O5 1.390(7) . ?
P1 O3 1.531(2) . ?
P1 O3 1.531(2) 11 ?
P1 O2 1.534(3) . ?
P1 O1 1.548(3) . ?

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
O4 B1 O4 128.0(5) . 10_557 ?
O4 B1 O5 116.0(2) . . ?
O4 B1 O5 116.0(2) 10_557 . ?
O3 P1 O3 109.08(16) . 11 ?
O3 P1 O2 112.14(11) . . ?
O3 P1 O2 112.14(11) 11 . ?
O3 P1 O1 109.66(10) . . ?
O3 P1 O1 109.66(10) 11 . ?
O2 P1 O1 104.05(15) . . ?


_refine_diff_density_max         0.697
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.140

_shelx_res_file                  
;
TITL a in Cmcm
    E:\aaaaaaaaaaaaa\\^I\%a\^O?YGdLu_TbEu\Na2CsY2BP2O11_XL_65_6\a.res
    created by SHELXL-2017/1 at 18:05:36 on 07-May-2019
CELL 0.71073 6.9491 14.9073 10.6201 90.000 90.000 90.000
ZERR 4.0000 0.0006 0.0012 0.0009 0.000 0.000 0.000
LATT 7
SYMM -X, -Y, 0.5+Z
SYMM X, -Y, -Z
SYMM -X, Y, 0.5-Z
SFAC B O NA P Y CS
UNIT 4 44 8 8 8 4
MERG 2
FMAP 2
GRID
PLAN 20
TEMP 23
SIZE 0.18 0.14 0.12
L.S. 10
ACTA
WGHT    0.022300    3.774600
EXTI    0.003655
FVAR       0.07041
CS1   6    0.000000    0.016856    0.250000    10.25000    0.02814    0.01702 =
         0.03216    0.00000    0.00000    0.00000
NA1   3    0.243924    0.254847    0.250000    10.50000    0.01092    0.03305 =
         0.01078    0.00000    0.00000   -0.00125
Y1    5   -0.500000   -0.118945    0.468864    10.50000    0.00514    0.00376 =
         0.00435   -0.00012    0.00000    0.00000
B1    1   -0.500000    0.015860    0.750000    10.25000    0.01100    0.00338 =
         0.00632    0.00000    0.00000    0.00000
P1    4    0.000000    0.182770    0.523424    10.50000    0.00465    0.00537 =
         0.00722    0.00126    0.00000    0.00000
O1    2    0.000000    0.264863    0.612679    10.50000    0.01487    0.00905 =
         0.00433    0.00119    0.00000    0.00000
O2    2    0.000000    0.224141    0.391220    10.50000    0.01410    0.01105 =
         0.00638    0.00235    0.00000    0.00000
O3    2    0.179392    0.125747    0.547581    11.00000    0.00475    0.01150 =
         0.02343    0.00496   -0.00049    0.00211
O4    2   -0.500000   -0.024353    0.634139    10.50000    0.01939    0.00516 =
         0.00452   -0.00065    0.00000    0.00000
O5    2   -0.500000    0.109094    0.750000    10.25000    0.02330    0.00576 =
         0.00561    0.00000    0.00000    0.00000
HKLF 4




REM  a in Cmcm
REM R1 =  0.0197 for     735 Fo > 4sig(Fo)  and  0.0207 for all     766 data
REM     59 parameters refined using      0 restraints

END

WGHT      0.0223      3.7746

REM Highest difference peak  0.697,  deepest hole -0.862,  1-sigma level  0.140
Q1    1   0.0000  0.0191  0.3429  10.50000  0.05    0.70
Q2    1   0.0949  0.0526  0.2500  10.50000  0.05    0.66
Q3    1   0.2841  0.2025  0.2500  10.50000  0.05    0.57
Q4    1  -0.5000 -0.1261  0.3909  10.50000  0.05    0.51
Q5    1  -0.5000 -0.1250  0.5501  10.50000  0.05    0.51
Q6    1   0.1956  0.1910  0.2500  10.50000  0.05    0.49
Q7    1   0.0944  0.1458  0.5388  11.00000  0.05    0.46
Q8    1  -0.4091 -0.0902  0.4743  11.00000  0.05    0.41
Q9    1   0.0000 -0.0253  0.2500  10.25000  0.05    0.39
Q10   1   0.2858  0.1527  0.5408  11.00000  0.05    0.38
Q11   1  -0.4187 -0.1578  0.4747  11.00000  0.05    0.37
Q12   1   0.1768  0.0213  0.2500  10.50000  0.05    0.36
Q13   1   0.2111  0.1248  0.4764  11.00000  0.05    0.36
Q14   1   0.0000  0.2390  0.5588  10.50000  0.05    0.36
Q15   1   0.3124  0.0956  0.5349  11.00000  0.05    0.35
Q16   1   0.4073  0.2456  0.2500  10.50000  0.05    0.33
Q17   1  -0.1675 -0.0279  0.2500  10.50000  0.05    0.32
Q18   1   0.3097  0.2606  0.3498  11.00000  0.05    0.32
Q19   1   0.1918  0.0894  0.5477  11.00000  0.05    0.30
Q20   1   0.2123 -0.0026  0.3522  11.00000  0.05    0.29
;
_shelx_res_checksum              10175

loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?



_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_Lu
_database_code_depnum_ccdc_archive 'CCDC 1950697'
loop_
_audit_author_name
_audit_author_address
'Zhao Dan'
;Henan Polytechnic University
China
;

_audit_update_record             
;
2019-09-01 deposited with the CCDC.	2020-06-29 downloaded from the CCDC.
;
_publcif_datablock.id            {61132acd-1f7f-40ec-a7da-27fb12c40855}
# publcif _publ_body_element loop end

_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            'B Cs Lu2 Na2 O11 P2'
_chemical_formula_weight         777.58

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -0.4720 5.8584 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_H-M_alt        'C m c m'
_space_group_name_Hall           '-C 2c 2'

_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, -y, -z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, 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, y, z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   6.8750(5)
_cell_length_b                   14.6919(10)
_cell_length_c                   10.5581(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1066.44(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1185
_cell_measurement_theta_min      3.71
_cell_measurement_theta_max      24.59

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.843
_exptl_crystal_F_000             1368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    22.203
_shelx_estimated_absorpt_T_min   0.135
_shelx_estimated_absorpt_T_max   0.176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.091
_exptl_absorpt_correction_T_max  0.254
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex 2 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 83.33
_diffrn_reflns_number            3517
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.272
_diffrn_reflns_theta_max         28.253
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             745
_reflns_number_gt                726
_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       'Bruker Apex2'
_computing_cell_refinement       'Bruker Apex2'
_computing_data_reduction        'Bruker Apex2'
_computing_structure_solution    'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_publication_material  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0116P)²+10.0239P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.00260(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         745
_refine_ls_number_parameters     59
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0181
_refine_ls_R_factor_gt           0.0173
_refine_ls_wR_factor_ref         0.0371
_refine_ls_wR_factor_gt          0.0367
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_restrained_S_all      1.174
_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
Cs1 Cs 0.500000 0.48172(4) 0.750000 0.02262(16) Uani 1 4 d S T P . .
Na1 Na 0.2555(4) 0.24531(18) 0.750000 0.0171(5) Uani 1 2 d S T P . .
Lu1 Lu 0.000000 0.38150(2) 0.46745(2) 0.00366(10) Uani 1 2 d S T P . .
B1 B 0.000000 0.5138(6) 0.750000 0.0058(16) Uani 1 4 d S TU P . .
P1 P 0.000000 0.18309(9) 0.52382(13) 0.0046(3) Uani 1 2 d S T P . .
O1 O 0.1806(4) 0.12520(19) 0.5494(3) 0.0116(6) Uani 1 1 d . . . . .
O2 O 0.000000 0.2671(3) 0.6115(4) 0.0072(8) Uani 1 2 d S T P . .
O3 O 0.000000 0.2243(3) 0.3905(4) 0.0092(8) Uani 1 2 d S T P . .
O4 O 0.000000 0.6093(4) 0.750000 0.0107(12) Uani 1 4 d S T P . .
O5 O 0.000000 0.4747(3) 0.6326(4) 0.0106(8) Uani 1 2 d S T P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cs1 0.0261(3) 0.0150(3) 0.0268(3) 0.000 0.000 0.000
Na1 0.0086(12) 0.0331(14) 0.0095(11) 0.000 0.000 -0.0004(11)
Lu1 0.00375(14) 0.00346(14) 0.00376(14) 0.00000(8) 0.000 0.000
B1 0.006(3) 0.009(3) 0.003(3) 0.000 0.000 0.000
P1 0.0039(7) 0.0043(6) 0.0058(7) 0.0012(5) 0.000 0.000
O1 0.0049(14) 0.0098(14) 0.0200(16) 0.0045(11) 0.0014(12) 0.0013(11)
O2 0.011(2) 0.0066(18) 0.0035(18) -0.0016(15) 0.000 0.000
O3 0.010(2) 0.0113(19) 0.0061(19) 0.0023(16) 0.000 0.000
O4 0.018(3) 0.008(3) 0.006(3) 0.000 0.000 0.000
O5 0.018(2) 0.0054(18) 0.0084(19) -0.0028(15) 0.000 0.000

_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
Cs1 O1 3.236(3) 14_557 ?
Cs1 O1 3.236(3) 8_556 ?
Cs1 O1 3.236(3) 15 ?
Cs1 O1 3.236(3) 5 ?
Cs1 O3 3.370(4) 13_556 ?
Cs1 O3 3.370(4) 6 ?
Cs1 O5 3.6556(14) 10_657 ?
Cs1 O5 3.6556(14) 10_557 ?
Cs1 O5 3.6556(14) 1_655 ?
Cs1 O5 3.6556(14) . ?
Na1 O3 2.286(3) 6 ?
Na1 O3 2.286(3) 13_556 ?
Na1 O2 2.308(3) . ?
Na1 O2 2.308(3) 10_557 ?
Na1 O4 2.611(5) 5_545 ?
Na1 O1 2.804(4) 10_557 ?
Na1 O1 2.804(4) . ?
Lu1 O1 2.205(3) 7_456 ?
Lu1 O1 2.205(3) 13_556 ?
Lu1 O5 2.217(4) . ?
Lu1 O2 2.267(4) . ?
Lu1 O4 2.2998(4) 9_566 ?
Lu1 O5 2.362(4) 9_566 ?
Lu1 O3 2.449(4) . ?
Lu1 B1 2.763(5) 9_566 ?
Lu1 P1 2.9751(14) . ?
B1 O5 1.366(5) 10_557 ?
B1 O5 1.366(5) . ?
B1 O4 1.403(10) . ?
P1 O1 1.529(3) 11 ?
P1 O1 1.529(3) . ?
P1 O3 1.532(4) . ?
P1 O2 1.543(4) . ?

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
O5 B1 O5 130.3(8) 10_557 . ?
O5 B1 O4 114.9(4) 10_557 . ?
O5 B1 O4 114.9(4) . . ?
O1 P1 O1 108.6(2) 11 . ?
O1 P1 O3 112.46(15) 11 . ?
O1 P1 O3 112.46(15) . . ?
O1 P1 O2 109.80(15) 11 . ?
O1 P1 O2 109.81(15) . . ?
O3 P1 O2 103.6(2) . . ?

_refine_diff_density_max         1.468
_refine_diff_density_min         -1.131
_refine_diff_density_rms         0.317

_shelx_res_file                  
;
TITL a in Cmcm
    E:\aaaaaaaaaaaaa\\^I\%a\^O?YGdLu_TbEu\Na2CsLu2BP2O11_xl_65_3\a.res
    created by SHELXL-2017/1 at 20:12:58 on 07-May-2019
CELL 0.71073 6.8750 14.6919 10.5581 90.000 90.000 90.000
ZERR 4.0000 0.0005 0.0010 0.0007 0.000 0.000 0.000
LATT 7
SYMM -X, -Y, 0.5+Z
SYMM X, -Y, -Z
SYMM -X, Y, 0.5-Z
SFAC B O NA P CS LU
UNIT 4 44 8 8 4 8
MERG 2
FMAP
GRID
PLAN
TEMP 23
SIZE 0.15 0.12 0.12
BOND
ISOR 0.004 B1
L.S. 10
ACTA
WGHT    0.011600   10.023901
EXTI    0.002598
FVAR       0.04838
CS1   5    0.500000    0.481718    0.750000    10.25000    0.02613    0.01499 =
         0.02675    0.00000    0.00000    0.00000
NA1   3    0.255549    0.245314    0.750000    10.50000    0.00865    0.03306 =
         0.00950    0.00000    0.00000   -0.00036
LU1   6    0.000000    0.381497    0.467450    10.50000    0.00375    0.00346 =
         0.00376    0.00000    0.00000    0.00000
B1    1    0.000000    0.513825    0.750000    10.25000    0.00596    0.00887 =
         0.00267    0.00000    0.00000    0.00000
P1    4    0.000000    0.183094    0.523823    10.50000    0.00392    0.00428 =
         0.00575    0.00122    0.00000    0.00000
O1    2    0.180602    0.125204    0.549422    11.00000    0.00493    0.00976 =
         0.02003    0.00450    0.00139    0.00131
O2    2    0.000000    0.267101    0.611534    10.50000    0.01134    0.00662 =
         0.00354   -0.00155    0.00000    0.00000
O3    2    0.000000    0.224262    0.390493    10.50000    0.01032    0.01133 =
         0.00606    0.00233    0.00000    0.00000
O4    2    0.000000    0.609305    0.750000    10.25000    0.01820    0.00751 =
         0.00627    0.00000    0.00000    0.00000
O5    2    0.000000    0.474714    0.632592    10.50000    0.01805    0.00539 =
         0.00840   -0.00279    0.00000    0.00000
HKLF 4




REM  a in Cmcm
REM R1 =  0.0173 for     726 Fo > 4sig(Fo)  and  0.0181 for all     745 data
REM     59 parameters refined using      6 restraints

END

WGHT      0.0116     10.0338

REM Highest difference peak  1.468,  deepest hole -1.131,  1-sigma level  0.317
Q1    1   0.0000  0.3087  0.4392  10.50000  0.05    1.47
Q2    1   0.0000  0.3768  0.5398  10.50000  0.05    1.36
Q3    1   0.5000  0.4826  0.6318  10.50000  0.05    1.28
Q4    1   0.0000  0.2682  0.3639  10.50000  0.05    1.20
Q5    1   0.5000  0.5330  0.7500  10.25000  0.05    1.20
Q6    1   0.0000  0.5452  0.6720  10.50000  0.05    1.18
Q7    1   0.0000  0.5215  0.5689  10.50000  0.05    1.17
Q8    1   0.0000  0.3794  0.3724  10.50000  0.05    1.09
Q9    1   0.0000  0.4375  0.4164  10.50000  0.05    1.07
Q10   1   0.0000  0.4506  0.5304  10.50000  0.05    1.04
Q11   1   0.0000  0.4324  0.6015  10.50000  0.05    1.04
Q12   1   0.0000  0.2192  0.4608  10.50000  0.05    1.01
Q13   1   0.0000  0.6671  0.7500  10.25000  0.05    1.01
Q14   1   0.5000  0.4095  0.7154  10.50000  0.05    1.01
Q15   1   0.0000  0.2713  0.2500  10.25000  0.05    0.99
Q16   1   0.5000  0.5527  0.7026  10.50000  0.05    0.95
Q17   1   0.0000  0.3102  0.5548  10.50000  0.05    0.95
Q18   1   0.0000  0.2502  0.3040  10.50000  0.05    0.95
Q19   1   0.0000  0.3107  0.6913  10.50000  0.05    0.95
Q20   1   0.0000  0.2035  0.7500  10.25000  0.05    0.93
;
_shelx_res_checksum              15794

loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?



_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_Gd
_database_code_depnum_ccdc_archive 'CCDC 1950696'
loop_
_audit_author_name
_audit_author_address
'Zhao Dan'
;Henan Polytechnic University
China
;

_audit_update_record             
;
2019-09-01 deposited with the CCDC.	2020-06-29 downloaded from the CCDC.
;
# publcif _publ_body_element loop end

_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            'B Cs Gd2 Na2 O11 P2'
_chemical_formula_weight         742.14

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 '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      orthorhombic
_space_group_IT_number           63
_space_group_name_H-M_alt        'C m c m'
_space_group_name_Hall           '-C 2c 2'

_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, -y, -z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, 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, y, z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   7.0291(6)
_cell_length_b                   15.1435(13)
_cell_length_c                   10.6895(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1137.85(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1329
_cell_measurement_theta_min      3.48
_cell_measurement_theta_max      24.15

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.332
_exptl_crystal_F_000             1312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    15.115
_shelx_estimated_absorpt_T_min   0.161
_shelx_estimated_absorpt_T_max   0.210
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.113
_exptl_absorpt_correction_T_max  0.358
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex 2 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 83.33
_diffrn_reflns_number            3759
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.690
_diffrn_reflns_theta_max         28.278
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             799
_reflns_number_gt                758
_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       'Bruker Apex2'
_computing_cell_refinement       'Bruker Apex2'
_computing_data_reduction        'Bruker Apex2'
_computing_structure_solution    'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_publication_material  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0182P)²+1.3990P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.00563(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         799
_refine_ls_number_parameters     59
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0194
_refine_ls_R_factor_gt           0.0180
_refine_ls_wR_factor_ref         0.0403
_refine_ls_wR_factor_gt          0.0399
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_restrained_S_all      1.119
_refine_ls_shift/su_max          0.001
_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
Cs1 Cs 0.500000 0.01515(4) 0.250000 0.03094(16) Uani 1 4 d S T P . .
Na1 Na 0.2435(3) 0.24546(14) 0.750000 0.0207(5) Uani 1 2 d S T P . .
Gd1 Gd 0.000000 0.11946(2) 0.52940(2) 0.00548(11) Uani 1 2 d S T P . .
B1 B 0.000000 -0.0173(5) 0.250000 0.0084(14) Uani 1 4 d S T P . .
P1 P 0.000000 0.31732(8) 0.47688(10) 0.0069(2) Uani 1 2 d S T P . .
O1 O 0.000000 0.2376(2) 0.3868(3) 0.0126(7) Uani 1 2 d S T P . .
O2 O 0.000000 0.2759(2) 0.6080(3) 0.0128(7) Uani 1 2 d S T P . .
O3 O 0.1763(4) 0.37351(15) 0.4538(3) 0.0168(6) Uani 1 1 d . . . . .
O4 O 0.000000 0.0234(2) 0.3650(3) 0.0134(7) Uani 1 2 d S T P . .
O5 O 0.000000 -0.1093(3) 0.250000 0.0135(10) Uani 1 4 d S T P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cs1 0.0319(3) 0.0232(3) 0.0377(3) 0.000 0.000 0.000
Na1 0.0111(10) 0.0387(13) 0.0122(9) 0.000 0.000 0.0009(9)
Gd1 0.00515(15) 0.00669(15) 0.00459(14) -0.00015(8) 0.000 0.000
B1 0.008(3) 0.012(4) 0.005(3) 0.000 0.000 0.000
P1 0.0047(5) 0.0085(6) 0.0076(6) 0.0015(4) 0.000 0.000
O1 0.0186(17) 0.0119(17) 0.0074(16) -0.0023(13) 0.000 0.000
O2 0.0162(17) 0.0124(17) 0.0097(17) 0.0000(13) 0.000 0.000
O3 0.0067(14) 0.0160(14) 0.0277(15) 0.0066(10) 0.0008(11) -0.0028(9)
O4 0.0233(19) 0.0096(16) 0.0071(15) -0.0020(13) 0.000 0.000
O5 0.023(3) 0.011(2) 0.006(2) 0.000 0.000 0.000

_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
Cs1 O3 3.299(3) 8_545 ?
Cs1 O3 3.299(3) 14_546 ?
Cs1 O3 3.299(3) 15_545 ?
Cs1 O3 3.299(3) 5_545 ?
Cs1 O2 3.510(3) 13_556 ?
Cs1 O2 3.510(3) 6_554 ?
Cs1 O4 3.7253(11) . ?
Cs1 O4 3.7253(11) 1_655 ?
Cs1 O4 3.7253(11) 10_556 ?
Cs1 O4 3.7253(11) 10_656 ?
Na1 O2 2.334(3) 10_557 ?
Na1 O2 2.334(3) . ?
Na1 O1 2.336(3) 6 ?
Na1 O1 2.336(3) 13_556 ?
Na1 O5 2.680(4) 9_556 ?
Na1 O3 2.883(3) 13_556 ?
Na1 O3 2.883(3) 6 ?
Gd1 O4 2.281(3) . ?
Gd1 O3 2.285(3) 13_556 ?
Gd1 O3 2.285(3) 7_456 ?
Gd1 O1 2.350(3) . ?
Gd1 O5 2.3631(4) 9_556 ?
Gd1 O4 2.441(3) 9_556 ?
Gd1 O2 2.513(3) . ?
B1 O4 1.375(5) . ?
B1 O4 1.375(5) 10_556 ?
B1 O5 1.393(9) . ?
P1 O3 1.523(3) . ?
P1 O3 1.523(3) 11 ?
P1 O2 1.535(4) . ?
P1 O1 1.544(3) . ?

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
O4 B1 O4 126.7(7) . 10_556 ?
O4 B1 O5 116.7(3) . . ?
O4 B1 O5 116.7(3) 10_556 . ?
O3 P1 O3 108.9(2) . 11 ?
O3 P1 O2 112.08(13) . . ?
O3 P1 O2 112.08(13) 11 . ?
O3 P1 O1 109.63(13) . . ?
O3 P1 O1 109.63(13) 11 . ?
O2 P1 O1 104.44(19) . . ?


_refine_diff_density_max         1.222
_refine_diff_density_min         -1.002
_refine_diff_density_rms         0.222

_shelx_res_file                  
;
TITL a in Cmcm
    E:\aaaaaaaaaaaaa\\^I\%a\^O?YGdLu_TbEu\Na2CsGd2BP2O11_xl_65_2\a.res
    created by SHELXL-2017/1 at 18:04:31 on 07-May-2019
CELL 0.71073 7.0291 15.1435 10.6895 90.000 90.000 90.000
ZERR 4.0000 0.0006 0.0013 0.0009 0.000 0.000 0.000
LATT 7
SYMM -X, -Y, 0.5+Z
SYMM X, -Y, -Z
SYMM -X, Y, 0.5-Z
SFAC B O NA P CS GD
UNIT 4 44 8 8 4 8
MERG 2
FMAP 2
GRID
PLAN 20
TEMP 23
SIZE 0.19 0.17 0.15
BOND
L.S. 10
ACTA
WGHT    0.018200    1.399000
EXTI    0.005633
FVAR       0.06078
CS1   5    0.500000    0.015146    0.250000    10.25000    0.03192    0.02324 =
         0.03766    0.00000    0.00000    0.00000
NA1   3    0.243528    0.245462    0.750000    10.50000    0.01114    0.03869 =
         0.01221    0.00000    0.00000    0.00092
GD1   6    0.000000    0.119456    0.529401    10.50000    0.00515    0.00669 =
         0.00459   -0.00015    0.00000    0.00000
B1    1    0.000000   -0.017307    0.250000    10.25000    0.00761    0.01227 =
         0.00532    0.00000    0.00000    0.00000
P1    4    0.000000    0.317319    0.476879    10.50000    0.00472    0.00846 =
         0.00759    0.00147    0.00000    0.00000
O1    2    0.000000    0.237601    0.386843    10.50000    0.01860    0.01190 =
         0.00743   -0.00226    0.00000    0.00000
O2    2    0.000000    0.275881    0.607957    10.50000    0.01616    0.01239 =
         0.00972   -0.00002    0.00000    0.00000
O3    2    0.176298    0.373510    0.453836    11.00000    0.00672    0.01601 =
         0.02770    0.00664    0.00085   -0.00279
O4    2    0.000000    0.023429    0.364954    10.50000    0.02332    0.00960 =
         0.00714   -0.00196    0.00000    0.00000
O5    2    0.000000   -0.109277    0.250000    10.25000    0.02278    0.01150 =
         0.00632    0.00000    0.00000    0.00000
HKLF 4




REM  a in Cmcm
REM R1 =  0.0180 for     758 Fo > 4sig(Fo)  and  0.0194 for all     799 data
REM     59 parameters refined using      0 restraints

END

WGHT      0.0182      1.3992

REM Highest difference peak  1.222,  deepest hole -1.002,  1-sigma level  0.222
Q1    1   0.0000  0.1737  0.5452  10.50000  0.05    1.22
Q2    1   0.0000  0.0607  0.5583  10.50000  0.05    1.21
Q3    1   0.0000  0.0668  0.4962  10.50000  0.05    1.17
Q4    1   0.5000 -0.0405  0.2500  10.25000  0.05    1.14
Q5    1   0.5000  0.0801  0.2500  10.25000  0.05    1.06
Q6    1   0.0000  0.0001  0.4662  10.50000  0.05    0.78
Q7    1   0.2631  0.2989  0.7244  11.00000  0.05    0.74
Q8    1   0.1230  0.0590  0.5507  11.00000  0.05    0.73
Q9    1   0.0000  0.2734  0.4494  10.50000  0.05    0.66
Q10   1   0.0000  0.2904  0.2500  10.25000  0.05    0.66
Q11   1   0.5000  0.0406  0.3000  10.50000  0.05    0.64
Q12   1   0.2483  0.0919  0.2500  10.50000  0.05    0.62
Q13   1  -0.1265 -0.0618  0.3726  11.00000  0.05    0.60
Q14   1   0.3528  0.0772  0.3034  11.00000  0.05    0.57
Q15   1   0.6226 -0.0361  0.2500  10.50000  0.05    0.56
Q16   1   0.2709  0.3560  0.7500  10.50000  0.05    0.49
Q17   1  -0.2325 -0.0207  0.2891  11.00000  0.05    0.48
Q18   1   0.2628  0.1684  0.7500  10.50000  0.05    0.48
Q19   1   0.2684  0.4173  0.3455  11.00000  0.05    0.47
Q20   1  -0.1307 -0.1292  0.3474  11.00000  0.05    0.46
;
_shelx_res_checksum              89840



_publcif_funding_html            
;
;
