#------------------------------------------------------------------------------
#$Date: 2017-11-07 11:35:03 +0200 (Tue, 07 Nov 2017) $
#$Revision: 202894 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/78/1547890.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_1547890
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 O17 Sm'
_chemical_formula_sum            'B7 O17 Sm'
_chemical_formula_weight         498.02
_chemical_name_common            'Samarium borate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   .
_cell_angle_alpha                90
_cell_angle_beta                 127.524(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7754(17)
_cell_length_b                   27.454(5)
_cell_length_c                   6.8312(12)
_cell_measurement_reflns_used    1309
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.82
_cell_measurement_theta_min      3.02
_cell_volume                     1305.3(4)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'BRUKER aperx II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            3697
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         3.019
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.596
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_T_min  0.876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.534
_exptl_crystal_description       tablet
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.068
_exptl_crystal_size_mid          0.024
_exptl_crystal_size_min          0.009
_refine_diff_density_max         1.988
_refine_diff_density_min         -0.951
_refine_diff_density_rms         0.196
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         1309
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0318
_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)+(0.0302P)²+14.0502P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0700
_refine_ls_wR_factor_ref         0.0726
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1176
_reflns_number_total             1309
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ncomms14438-3.cif
_cod_data_source_block           SmBOCl-3
_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               1547890
_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'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
Sm1 Sm -1.0000 0.23052(2) -0.5000 0.00387(14) Uani 1 2 d S T P . .
B1 B 0.2313(14) 0.5000 0.7806(19) 0.012(2) Uani 1 2 d S T P . .
B2 B -1.0000 0.3422(3) -0.5000 0.0062(18) Uani 1 2 d S T P . .
B3 B -0.7951(8) 0.1274(2) -0.5578(12) 0.0072(13) Uani 1 1 d . . . . .
B4 B -0.6000(8) 0.1901(2) -0.2367(11) 0.0041(12) Uani 1 1 d . U . . .
B5 B -0.5000 0.2691(3) 0.0000 0.0063(17) Uani 1 2 d S T P . .
O1 O 0.1733(7) 0.45771(15) 0.8250(9) 0.0195(11) Uani 1 1 d . . . . .
O2 O -0.9316(5) 0.09187(14) -0.6381(8) 0.0120(9) Uani 1 1 d . . . . .
O3 O 0.3392(8) 0.5000 0.6992(12) 0.0154(13) Uani 1 2 d S T P . .
O4 O -0.5000 0.16355(19) 0.0000 0.0058(11) Uani 1 2 d S TU P . .
O5 O -0.9190(5) 0.20227(14) -0.0987(7) 0.0065(8) Uani 1 1 d . . . . .
O6 O -0.7854(5) 0.16455(13) -0.4152(7) 0.0053(8) Uani 1 1 d . U . . .
O7 O -0.8304(5) 0.37443(14) -0.3877(7) 0.0091(8) Uani 1 1 d . . . . .
O8 O -0.6503(5) 0.23837(13) -0.2115(7) 0.0067(8) Uani 1 1 d . . . . .
O9 O -0.9824(5) 0.30882(13) -0.3201(7) 0.0054(8) Uani 1 1 d . U . . .
O1WA O -0.5000 0.0748(13) 0.0000 0.020(9) Uiso 0.3 2 d S . P . .
O1WB O -0.556(2) 0.0752(6) -0.073(3) 0.008(3) Uiso 0.35 1 d . . P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Sm Sm -0.1638 3.4418 '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
O6 Sm1 O6 82.82(17) . 2_354
O6 Sm1 O9 137.81(12) . .
O6 Sm1 O9 125.72(11) 2_354 .
O6 Sm1 O9 125.72(11) . 2_354
O6 Sm1 O9 137.81(12) 2_354 2_354
O9 Sm1 O9 55.95(17) . 2_354
O6 Sm1 O8 57.35(12) . .
O6 Sm1 O8 132.19(12) 2_354 .
O9 Sm1 O8 81.54(12) . .
O9 Sm1 O8 89.52(12) 2_354 .
O6 Sm1 O8 132.19(12) . 2_354
O6 Sm1 O8 57.35(12) 2_354 2_354
O9 Sm1 O8 89.52(12) . 2_354
O9 Sm1 O8 81.54(12) 2_354 2_354
O8 Sm1 O8 169.90(17) . 2_354
O6 Sm1 O5 81.08(12) . .
O6 Sm1 O5 71.92(12) 2_354 .
O9 Sm1 O5 80.33(12) . .
O9 Sm1 O5 135.73(12) 2_354 .
O8 Sm1 O5 76.38(12) . .
O8 Sm1 O5 106.86(12) 2_354 .
O6 Sm1 O5 71.92(12) . 2_354
O6 Sm1 O5 81.08(12) 2_354 2_354
O9 Sm1 O5 135.73(12) . 2_354
O9 Sm1 O5 80.33(12) 2_354 2_354
O8 Sm1 O5 106.86(12) . 2_354
O8 Sm1 O5 76.38(12) 2_354 2_354
O5 Sm1 O5 143.84(17) . 2_354
O6 Sm1 B4 108.75(15) . 2_354
O6 Sm1 B4 29.20(14) 2_354 2_354
O9 Sm1 B4 108.58(14) . 2_354
O9 Sm1 B4 109.31(14) 2_354 2_354
O8 Sm1 B4 161.17(15) . 2_354
O8 Sm1 B4 28.15(14) 2_354 2_354
O5 Sm1 B4 89.44(14) . 2_354
O5 Sm1 B4 77.38(14) 2_354 2_354
O6 Sm1 B4 29.20(14) . .
O6 Sm1 B4 108.75(15) 2_354 .
O9 Sm1 B4 109.31(14) . .
O9 Sm1 B4 108.59(14) 2_354 .
O8 Sm1 B4 28.15(14) . .
O8 Sm1 B4 161.16(15) 2_354 .
O5 Sm1 B4 77.38(14) . .
O5 Sm1 B4 89.44(14) 2_354 .
B4 Sm1 B4 136.9(2) 2_354 .
O6 Sm1 B2 138.59(8) . .
O6 Sm1 B2 138.59(8) 2_354 .
O9 Sm1 B2 27.97(9) . .
O9 Sm1 B2 27.97(9) 2_354 .
O8 Sm1 B2 84.95(8) . .
O8 Sm1 B2 84.95(8) 2_354 .
O5 Sm1 B2 108.08(9) . .
O5 Sm1 B2 108.08(9) 2_354 .
B4 Sm1 B2 111.57(12) 2_354 .
B4 Sm1 B2 111.57(12) . .
O3 B1 O1 122.3(4) . .
O3 B1 O1 122.3(4) . 6_565
O1 B1 O1 115.4(7) . 6_565
O9 B2 O9 102.5(6) 2_354 .
O9 B2 O7 111.55(19) 2_354 .
O9 B2 O7 112.3(2) . .
O9 B2 O7 112.3(2) 2_354 2_354
O9 B2 O7 111.55(19) . 2_354
O7 B2 O7 106.6(6) . 2_354
O9 B2 Sm1 51.3(3) 2_354 .
O9 B2 Sm1 51.3(3) . .
O7 B2 Sm1 126.7(3) . .
O7 B2 Sm1 126.7(3) 2_354 .
O7 B3 O2 121.2(5) 7_354 .
O7 B3 O6 120.7(5) 7_354 .
O2 B3 O6 118.1(5) . .
O8 B4 O9 111.8(5) . 8
O8 B4 O6 105.7(4) . .
O9 B4 O6 111.8(4) 8 .
O8 B4 O4 110.2(5) . .
O9 B4 O4 110.4(4) 8 .
O6 B4 O4 106.7(4) . .
O8 B4 Sm1 53.3(2) . .
O9 B4 Sm1 127.3(4) 8 .
O6 B4 Sm1 52.4(2) . .
O4 B4 Sm1 122.2(3) . .
O5 B5 O5 115.3(7) 8 7_355
O5 B5 O8 104.3(2) 8 .
O5 B5 O8 110.98(19) 7_355 .
O5 B5 O8 110.98(19) 8 2_455
O5 B5 O8 104.3(2) 7_355 2_455
O8 B5 O8 111.0(7) . 2_455
B4 O4 B4 120.9(6) . 2_455
B5 O5 Sm1 116.3(3) 7_355 .
B3 O6 B4 119.7(4) . .
B3 O6 Sm1 133.1(3) . .
B4 O6 Sm1 98.4(3) . .
B3 O7 B2 124.1(4) 7_354 .
B4 O8 B5 118.8(4) . .
B4 O8 Sm1 98.5(3) . .
B5 O8 Sm1 140.1(3) . .
B4 O9 B2 125.5(4) 8_455 .
B4 O9 Sm1 112.0(3) 8_455 .
B2 O9 Sm1 100.8(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O6 2.415(3) .
Sm1 O6 2.415(3) 2_354
Sm1 O9 2.434(4) .
Sm1 O9 2.434(4) 2_354
Sm1 O8 2.445(3) .
Sm1 O8 2.445(3) 2_354
Sm1 O5 2.500(4) .
Sm1 O5 2.500(4) 2_354
Sm1 B4 3.016(6) 2_354
Sm1 B4 3.016(6) .
Sm1 B2 3.065(9) .
B1 O3 1.360(10) .
B1 O1 1.374(6) .
B1 O1 1.374(6) 6_565
B2 O9 1.464(7) 2_354
B2 O9 1.464(7) .
B2 O7 1.482(6) .
B2 O7 1.482(6) 2_354
B3 O7 1.361(7) 7_354
B3 O2 1.374(7) .
B3 O6 1.376(7) .
B4 O8 1.439(7) .
B4 O9 1.451(6) 8
B4 O6 1.487(7) .
B4 O4 1.479(7) .
B5 O5 1.471(6) 8
B5 O5 1.471(6) 7_355
B5 O8 1.489(6) .
B5 O8 1.489(6) 2_455
O4 B4 1.479(7) 2_455
O5 B5 1.471(6) 7_355
O7 B3 1.361(7) 7_354
O9 B4 1.451(6) 8_455
O1WA O1WB 0.436(17) 2_455
O1WB O1WB 0.87(3) 2_455
