Rare earth separations by selective borate crystallization
Xuemiao Yin; Yaxing Wang; Xiaojing Bai; Yumin Wang; Lanhua Chen; Chengliang Xiao; Juan Diwu; Shiyu Du; Zhifang Chai; Thomas E. Albrecht-Schmitt; Shuao Wang; Nature Communications 8 (2017) 14438–; doi:10.1038/ncomms14438

data_1547890
_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/[\s^2^(Fo^2^)+(0.0302P)^2^+14.0502P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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
_shelxl_version_number           2014-3
_shelx_res_checksum              27635
_shelx_hkl_checksum              52888