#------------------------------------------------------------------------------
#$Date: 2017-11-07 11:35:18 +0200 (Tue, 07 Nov 2017) $
#$Revision: 202895 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/78/1547891.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1547891
loop_
_publ_author_name
'Xuemiao Yin'
'Yaxing Wang'
'Xiaojing Bai'
'Yumin Wang'
'Lanhua Chen'
'Chengliang Xiao'
'Juan Diwu'
'Shiyu Du'
'Zhifang Chai'
'Thomas E. Albrecht-Schmitt'
'Shuao Wang'
_publ_section_title
;
 Rare earth separations by selective borate crystallization
;
_journal_name_full               'Nature Communications'
_journal_page_first              14438
_journal_paper_doi               10.1038/ncomms14438
_journal_volume                  8
_journal_year                    2017
_chemical_formula_moiety         'B7 O16 Eu'
_chemical_formula_sum            'B7 Eu O16'
_chemical_formula_weight         483.63
_chemical_name_common            'Europium borate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   .
_cell_angle_alpha                96.093(3)
_cell_angle_beta                 98.513(3)
_cell_angle_gamma                101.750(3)
_cell_formula_units_Z            2
_cell_length_a                   6.8148(8)
_cell_length_b                   7.1444(9)
_cell_length_c                   12.7191(15)
_cell_measurement_reflns_used    2987
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.26
_cell_measurement_theta_min      2.94
_cell_volume                     593.64(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'BRUKER aperx II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0180
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5711
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.941
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    5.379
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_correction_T_min  0.824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.706
_exptl_crystal_description       plate
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.079
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.014
_refine_diff_density_max         2.232
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2305
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0227
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0253P)²+2.7356P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0595
_refine_ls_wR_factor_ref         0.0598
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2226
_reflns_number_total             2305
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ncomms14438-4.cif
_cod_data_source_block           EuBOCl-4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_database_code               1547891
_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.
;
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.22585(3) 0.73702(3) 0.95490(2) 0.00750(8) Uani 1 1 d . . . . .
B1 B 0.7370(7) 0.7396(6) 0.9585(4) 0.0065(9) Uani 1 1 d . . . . .
B2 B 0.6554(7) 0.8888(6) 1.1305(4) 0.0066(9) Uani 1 1 d . . . . .
B3 B 0.2846(9) 1.1610(9) 0.5200(4) 0.0204(11) Uani 1 1 d . . . . .
B4 B 0.4229(8) 0.8812(7) 0.7312(4) 0.0110(9) Uani 1 1 d . . . . .
B5 B -0.1153(8) 0.4734(7) 0.7307(4) 0.0113(10) Uani 1 1 d . . . . .
B6 B -0.0684(7) 0.6809(6) 1.1332(4) 0.0065(9) Uani 1 1 d . . . . .
B7 B 0.3175(7) 0.8057(7) 1.2001(4) 0.0093(9) Uani 1 1 d . . . . .
O1 O -0.1094(4) 0.7980(4) 0.8919(2) 0.0108(6) Uani 1 1 d . . . . .
O2 O 0.5326(4) 0.6462(4) 0.8988(2) 0.0105(6) Uani 1 1 d . . . . .
O3 O 0.3146(4) 0.9156(4) 0.8121(2) 0.0089(6) Uani 1 1 d . . . . .
O4 O 0.4522(4) 0.7747(4) 1.1233(2) 0.0095(6) Uani 1 1 d . . . . .
O5 O 0.1262(4) 0.8044(4) 1.1296(2) 0.0094(6) Uani 1 1 d . . . . .
O6 O 0.2909(4) 1.0892(4) 0.9735(2) 0.0081(6) Uani 1 1 d . . . . .
O7 O 0.1776(4) 0.3951(4) 0.9750(2) 0.0080(6) Uani 1 1 d . . . . .
O8 O 0.0516(4) 0.4837(4) 0.8099(2) 0.0079(6) Uani 1 1 d . . . . .
O9 O 0.1950(4) 1.2076(4) 0.8092(2) 0.0097(6) Uani 1 1 d . . . . .
O10 O 0.1873(6) 1.1738(6) 0.6058(3) 0.0324(10) Uani 1 1 d . . . . .
O11 O 0.4801(5) 1.2585(6) 0.5242(3) 0.0289(9) Uani 1 1 d . . . . .
O12 O -0.1002(5) 0.5824(5) 0.6503(3) 0.0255(8) Uani 1 1 d . . . . .
O13 O 0.3389(5) 0.7268(5) 0.6561(3) 0.0219(8) Uani 1 1 d . . . . .
O14 O 0.6031(5) 1.0074(4) 0.7291(2) 0.0127(6) Uani 1 1 d . . . . .
O15 O -0.2938(5) 0.3468(4) 0.7309(2) 0.0137(7) Uani 1 1 d . . . . .
O16 O 0.1830(5) 1.0419(5) 0.4285(3) 0.0244(8) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
O4 Eu1 O3 121.97(10) . .
O4 Eu1 O8 138.81(10) . .
O3 Eu1 O8 84.09(10) . .
O4 Eu1 O6 87.25(10) . .
O3 Eu1 O6 57.35(9) . .
O8 Eu1 O6 133.17(10) . .
O4 Eu1 O7 82.56(10) . .
O3 Eu1 O7 132.97(10) . .
O8 Eu1 O7 57.74(9) . .
O6 Eu1 O7 168.67(10) . .
O4 Eu1 O5 56.28(10) . .
O3 Eu1 O5 136.98(9) . .
O8 Eu1 O5 127.09(10) . .
O6 Eu1 O5 80.24(9) . .
O7 Eu1 O5 89.94(10) . .
O4 Eu1 O1 137.08(10) . .
O3 Eu1 O1 82.01(10) . .
O8 Eu1 O1 71.97(10) . .
O6 Eu1 O1 76.85(10) . .
O7 Eu1 O1 107.49(10) . .
O5 Eu1 O1 81.61(10) . .
O4 Eu1 O2 77.64(10) . .
O3 Eu1 O2 71.84(10) . .
O8 Eu1 O2 82.35(10) . .
O6 Eu1 O2 106.29(10) . .
O7 Eu1 O2 76.40(10) . .
O5 Eu1 O2 133.38(10) . .
O1 Eu1 O2 145.00(10) . .
O4 Eu1 B6 110.84(11) . 2_567
O3 Eu1 B6 109.37(11) . 2_567
O8 Eu1 B6 28.90(11) . 2_567
O6 Eu1 B6 161.89(11) . 2_567
O7 Eu1 B6 28.84(11) . 2_567
O5 Eu1 B6 110.01(11) . 2_567
O1 Eu1 B6 89.64(11) . 2_567
O2 Eu1 B6 77.96(11) . 2_567
O4 Eu1 B2 104.71(11) . 2_677
O3 Eu1 B2 28.95(11) . 2_677
O8 Eu1 B2 110.22(11) . 2_677
O6 Eu1 B2 28.46(11) . 2_677
O7 Eu1 B2 161.17(11) . 2_677
O5 Eu1 B2 108.60(11) . 2_677
O1 Eu1 B2 79.27(11) . 2_677
O2 Eu1 B2 88.07(11) . 2_677
B6 Eu1 B2 137.61(13) 2_567 2_677
O4 Eu1 O7 100.19(9) . 2_567
O3 Eu1 O7 131.17(9) . 2_567
O8 Eu1 O7 78.31(9) . 2_567
O6 Eu1 O7 106.27(9) . 2_567
O7 Eu1 O7 70.91(10) . 2_567
O5 Eu1 O7 50.36(9) . 2_567
O1 Eu1 O7 49.29(9) . 2_567
O2 Eu1 O7 147.21(9) . 2_567
B6 Eu1 O7 72.28(10) 2_567 2_567
B2 Eu1 O7 123.41(10) 2_677 2_567
O4 Eu1 B7 28.05(11) . .
O3 Eu1 B7 136.36(12) . .
O8 Eu1 B7 139.48(11) . .
O6 Eu1 B7 83.73(11) . .
O7 Eu1 B7 84.94(11) . .
O5 Eu1 B7 28.25(11) . .
O1 Eu1 B7 109.65(11) . .
O2 Eu1 B7 105.34(11) . .
B6 Eu1 B7 112.51(13) 2_567 .
B2 Eu1 B7 109.76(13) 2_677 .
O7 Eu1 B7 74.58(11) 2_567 .
O1 B1 O2 115.2(3) 1_655 .
O1 B1 O6 110.3(3) 1_655 2_677
O2 B1 O6 105.1(3) . 2_677
O1 B1 O7 104.2(3) 1_655 2_667
O2 B1 O7 110.8(3) . 2_667
O6 B1 O7 111.4(3) 2_677 2_667
O6 B2 O4 112.3(3) 2_677 .
O6 B2 O3 106.4(3) 2_677 2_677
O4 B2 O3 113.2(3) . 2_677
O6 B2 O9 108.4(3) 2_677 2_677
O4 B2 O9 109.2(3) . 2_677
O3 B2 O9 107.1(3) 2_677 2_677
O6 B2 Eu1 53.93(18) 2_677 2_677
O4 B2 Eu1 126.9(3) . 2_677
O3 B2 Eu1 52.63(18) 2_677 2_677
O9 B2 Eu1 123.9(3) 2_677 2_677
O6 B2 Eu1 73.9(2) 2_677 .
O4 B2 Eu1 40.18(18) . .
O3 B2 Eu1 115.1(2) 2_677 .
O9 B2 Eu1 135.2(3) 2_677 .
Eu1 B2 Eu1 94.40(12) 2_677 .
O11 B3 O10 122.0(5) . .
O11 B3 O16 119.7(5) . .
O10 B3 O16 118.3(5) . .
O13 B4 O14 123.9(4) . .
O13 B4 O3 116.8(4) . .
O14 B4 O3 119.2(4) . .
O12 B5 O15 119.3(4) . .
O12 B5 O8 120.6(4) . .
O15 B5 O8 120.0(4) . .
O5 B6 O7 110.4(3) . 2_567
O5 B6 O8 113.3(3) . 2_567
O7 B6 O8 107.4(3) 2_567 2_567
O5 B6 O9 110.2(3) . 2_577
O7 B6 O9 109.0(3) 2_567 2_577
O8 B6 O9 106.4(3) 2_567 2_577
O5 B6 Eu1 128.7(3) . 2_567
O7 B6 Eu1 54.17(18) 2_567 2_567
O8 B6 Eu1 53.23(18) 2_567 2_567
O9 B6 Eu1 121.1(3) 2_577 2_567
O5 B6 Eu1 44.94(18) . .
O7 B6 Eu1 67.8(2) 2_567 .
O8 B6 Eu1 113.7(2) 2_567 .
O9 B6 Eu1 138.9(3) 2_577 .
Eu1 B6 Eu1 91.17(12) 2_567 .
O4 B7 O5 102.5(3) . .
O4 B7 O15 111.9(4) . 2_567
O5 B7 O15 112.1(4) . 2_567
O4 B7 O14 111.3(3) . 2_677
O5 B7 O14 111.5(4) . 2_677
O15 B7 O14 107.6(4) 2_567 2_677
O4 B7 Eu1 50.40(19) . .
O5 B7 Eu1 52.18(19) . .
O15 B7 Eu1 124.9(3) 2_567 .
O14 B7 Eu1 127.6(3) 2_677 .
B1 O1 Eu1 115.0(2) 1_455 .
B1 O2 Eu1 120.4(2) . .
B4 O3 B2 120.2(3) . 2_677
B4 O3 Eu1 132.0(3) . .
B2 O3 Eu1 98.4(2) 2_677 .
B2 O4 B7 124.1(3) . .
B2 O4 Eu1 117.0(2) . .
B7 O4 Eu1 101.5(2) . .
B6 O5 B7 124.8(3) . .
B6 O5 Eu1 110.4(2) . .
B7 O5 Eu1 99.6(2) . .
B2 O6 B1 119.0(3) 2_677 2_677
B2 O6 Eu1 97.6(2) 2_677 .
B1 O6 Eu1 142.4(2) 2_677 .
B6 O7 B1 118.5(3) 2_567 2_667
B6 O7 Eu1 97.0(2) 2_567 .
B1 O7 Eu1 141.6(2) 2_667 .
B6 O7 Eu1 85.6(2) 2_567 2_567
B1 O7 Eu1 89.0(2) 2_667 2_567
Eu1 O7 Eu1 109.09(10) . 2_567
B5 O8 B6 120.4(3) . 2_567
B5 O8 Eu1 131.2(3) . .
B6 O8 Eu1 97.9(2) 2_567 .
B6 O9 B2 121.3(3) 2_577 2_677
B4 O14 B7 125.0(3) . 2_677
B5 O15 B7 124.3(4) . 2_567
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Eu1 O4 2.402(3) .
Eu1 O3 2.407(3) .
Eu1 O8 2.419(3) .
Eu1 O6 2.443(3) .
Eu1 O7 2.444(3) .
Eu1 O5 2.447(3) .
Eu1 O1 2.448(3) .
Eu1 O2 2.489(3) .
Eu1 B6 2.992(5) 2_567
Eu1 B2 2.996(5) 2_677
Eu1 O7 3.015(3) 2_567
Eu1 B7 3.054(5) .
B1 O1 1.465(5) 1_655
B1 O2 1.471(5) .
B1 O6 1.483(5) 2_677
B1 O7 1.496(5) 2_667
B2 O6 1.440(5) 2_677
B2 O4 1.441(5) .
B2 O3 1.466(5) 2_677
B2 O9 1.506(5) 2_677
B2 Eu1 2.996(4) 2_677
B3 O11 1.362(7) .
B3 O10 1.362(7) .
B3 O16 1.367(7) .
B4 O13 1.347(6) .
B4 O14 1.373(6) .
B4 O3 1.382(6) .
B5 O12 1.353(6) .
B5 O15 1.360(6) .
B5 O8 1.387(6) .
B6 O5 1.445(5) .
B6 O7 1.454(5) 2_567
B6 O8 1.459(5) 2_567
B6 O9 1.503(5) 2_577
B6 Eu1 2.992(4) 2_567
B7 O4 1.466(6) .
B7 O5 1.466(5) .
B7 O15 1.469(6) 2_567
B7 O14 1.481(5) 2_677
O1 B1 1.465(5) 1_455
O3 B2 1.466(5) 2_677
O6 B2 1.440(5) 2_677
O6 B1 1.483(5) 2_677
O7 B6 1.454(5) 2_567
O7 B1 1.496(5) 2_667
O7 Eu1 3.015(3) 2_567
O8 B6 1.460(5) 2_567
O9 B6 1.503(5) 2_577
O9 B2 1.506(5) 2_677
O14 B7 1.481(5) 2_677
O15 B7 1.470(6) 2_567
